OPTIM version 35040, 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 446 getparams> Number of optimisation degrees of freedom 1338 keyword> Distance tolerance for distinguishing atoms in the same orbit= 0.00100 keyword> Maximum number of secondary sets in perm.allow file= 3 keyword> Number of groups of permutable atoms= 80 keyword> group 1 contains 3 atoms with 0 additional atom sets: 20 21 22 keyword> group 2 contains 2 atoms with 0 additional atom sets: 8 9 keyword> group 3 contains 2 atoms with 0 additional atom sets: 11 12 keyword> group 4 contains 2 atoms with 0 additional atom sets: 14 15 keyword> group 5 contains 2 atoms with 0 additional atom sets: 17 18 keyword> group 6 contains 3 atoms with 0 additional atom sets: 2 3 4 keyword> group 7 contains 2 atoms with 3 additional atom sets: 31 35 with 32 / 38 ; 33 / 37 ; 34 / 36 keyword> group 8 contains 3 atoms with 0 additional atom sets: 32 33 34 keyword> group 9 contains 3 atoms with 0 additional atom sets: 36 37 38 keyword> group 10 contains 2 atoms with 0 additional atom sets: 46 47 keyword> group 11 contains 2 atoms with 0 additional atom sets: 49 50 keyword> group 12 contains 2 atoms with 0 additional atom sets: 54 55 keyword> group 13 contains 3 atoms with 0 additional atom sets: 65 66 67 keyword> group 14 contains 2 atoms with 0 additional atom sets: 69 70 keyword> group 15 contains 3 atoms with 0 additional atom sets: 72 73 74 keyword> group 16 contains 3 atoms with 0 additional atom sets: 84 85 86 keyword> group 17 contains 2 atoms with 0 additional atom sets: 88 89 keyword> group 18 contains 3 atoms with 0 additional atom sets: 91 92 93 keyword> group 19 contains 2 atoms with 0 additional atom sets: 101 102 keyword> group 20 contains 2 atoms with 0 additional atom sets: 106 107 keyword> group 21 contains 3 atoms with 0 additional atom sets: 127 128 129 keyword> group 22 contains 2 atoms with 0 additional atom sets: 115 116 keyword> group 23 contains 2 atoms with 0 additional atom sets: 118 119 keyword> group 24 contains 2 atoms with 0 additional atom sets: 121 122 keyword> group 25 contains 2 atoms with 0 additional atom sets: 124 125 keyword> group 26 contains 3 atoms with 0 additional atom sets: 149 150 151 keyword> group 27 contains 2 atoms with 0 additional atom sets: 137 138 keyword> group 28 contains 2 atoms with 0 additional atom sets: 140 141 keyword> group 29 contains 2 atoms with 0 additional atom sets: 143 144 keyword> group 30 contains 2 atoms with 0 additional atom sets: 146 147 keyword> group 31 contains 2 atoms with 3 additional atom sets: 163 167 with 164 / 170 ; 165 / 169 ; 166 / 168 keyword> group 32 contains 3 atoms with 0 additional atom sets: 164 165 166 keyword> group 33 contains 3 atoms with 0 additional atom sets: 168 169 170 keyword> group 34 contains 2 atoms with 0 additional atom sets: 159 160 keyword> group 35 contains 2 atoms with 0 additional atom sets: 178 179 keyword> group 36 contains 2 atoms with 0 additional atom sets: 181 182 keyword> group 37 contains 2 atoms with 3 additional atom sets: 194 198 with 195 / 201 ; 196 / 200 ; 197 / 199 keyword> group 38 contains 3 atoms with 0 additional atom sets: 195 196 197 keyword> group 39 contains 3 atoms with 0 additional atom sets: 199 200 201 keyword> group 40 contains 2 atoms with 0 additional atom sets: 190 191 keyword> group 41 contains 2 atoms with 0 additional atom sets: 209 210 keyword> group 42 contains 2 atoms with 0 additional atom sets: 220 221 keyword> group 43 contains 2 atoms with 0 additional atom sets: 225 226 keyword> group 44 contains 2 atoms with 3 additional atom sets: 235 239 with 236 / 242 ; 237 / 241 ; 238 / 240 keyword> group 45 contains 3 atoms with 0 additional atom sets: 236 237 238 keyword> group 46 contains 3 atoms with 0 additional atom sets: 240 241 242 keyword> group 47 contains 2 atoms with 0 additional atom sets: 250 251 keyword> group 48 contains 2 atoms with 0 additional atom sets: 253 254 keyword> group 49 contains 2 atoms with 0 additional atom sets: 258 259 keyword> group 50 contains 2 atoms with 0 additional atom sets: 267 268 keyword> group 51 contains 3 atoms with 0 additional atom sets: 290 291 292 keyword> group 52 contains 2 atoms with 0 additional atom sets: 278 279 keyword> group 53 contains 2 atoms with 0 additional atom sets: 281 282 keyword> group 54 contains 2 atoms with 0 additional atom sets: 284 285 keyword> group 55 contains 2 atoms with 0 additional atom sets: 287 288 keyword> group 56 contains 2 atoms with 0 additional atom sets: 300 301 keyword> group 57 contains 2 atoms with 0 additional atom sets: 309 310 keyword> group 58 contains 2 atoms with 0 additional atom sets: 318 319 keyword> group 59 contains 3 atoms with 0 additional atom sets: 341 342 343 keyword> group 60 contains 2 atoms with 0 additional atom sets: 329 330 keyword> group 61 contains 2 atoms with 0 additional atom sets: 332 333 keyword> group 62 contains 2 atoms with 0 additional atom sets: 335 336 keyword> group 63 contains 2 atoms with 0 additional atom sets: 338 339 keyword> group 64 contains 2 atoms with 0 additional atom sets: 351 352 keyword> group 65 contains 2 atoms with 0 additional atom sets: 354 355 keyword> group 66 contains 2 atoms with 0 additional atom sets: 363 364 keyword> group 67 contains 2 atoms with 0 additional atom sets: 368 369 keyword> group 68 contains 3 atoms with 0 additional atom sets: 379 380 381 keyword> group 69 contains 2 atoms with 0 additional atom sets: 383 384 keyword> group 70 contains 3 atoms with 0 additional atom sets: 386 387 388 keyword> group 71 contains 3 atoms with 0 additional atom sets: 408 409 410 keyword> group 72 contains 2 atoms with 0 additional atom sets: 396 397 keyword> group 73 contains 2 atoms with 0 additional atom sets: 399 400 keyword> group 74 contains 2 atoms with 0 additional atom sets: 402 403 keyword> group 75 contains 2 atoms with 0 additional atom sets: 405 406 keyword> group 76 contains 2 atoms with 0 additional atom sets: 418 419 keyword> group 77 contains 2 atoms with 3 additional atom sets: 436 440 with 437 / 443 ; 438 / 442 ; 439 / 441 keyword> group 78 contains 3 atoms with 0 additional atom sets: 437 438 439 keyword> group 79 contains 3 atoms with 0 additional atom sets: 441 442 443 keyword> group 80 contains 2 atoms with 0 additional atom sets: 445 446 keywords> input coordinates for AMBER12 system will be read from start keywords> reading in xyz format keywords> Set frequency conversion factor to the AMBER default value: 20454830000000.000 keywords> This corresponds to frequencies being given in radians/s Warning: AMBER12 keyword must come last in odata fetchz> Hybrid EF/BFGS transition state search, maximum steps=100000 maximum tangent space steps= 5 or 50 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps=2000 RMS < 0.0005 and |% change|< 0.10E-02 fetchz> 1338 Cartesian coordinates will be optimised for 446 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> Pathways will be calculated saving 1000 frames on each side fetchz> RMS convergence reset to 0.1000000000E-05 for LBFGS and EF phases for consistency fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 100000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-03 fetchz> Number of updates in LBFGS= 1000 fetchz> Number of updates in XLBFGS= 4 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 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> pushoff from ts determined by golden section search in the range zero to +/- 2.000000000 Maximum golden ratio iterations 100 step size convergence 0.1000000000E-02 OPTIM> Using translational/rotational ev shift= 1000000.000 OPTIM> Initial energy= -1046.427329 RMS force= 0.9757858498E-06 OPTIM> Final energy = -1034.174861 RMS force= 0.9830856724E-06 tryconnect> finish endpoint passed chirality check tryconnect> finish endpoint cis/trans consistent with starting geometry align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 90.43301870 minpermdist> final energy for structure A= -1034.174861299208942 RMS= 0.000000983085842 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 KeyConnect> Maximum cycles = 10, maximum images = 30 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 0.50 KeyConnect> Image density = 2.00, iteration density = 20.00 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Number of images will vary depending on the separation of the endpoints KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose 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 0.01 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 KeyConnect> Verbose printing is on KeyDecide> Cost function in Dijkstra algorithm is Exp[D] newconnect> Transition state coordinates will be read from file redopoints newconnect> redopoints file contains 6 transition states and 7 minima newconnect> start and finish minima overwritten from redopoints file newconnect> Initial energy= -1046.427329 RMS force= 0.9757858498E-06 newconnect> Final energy= -1034.174861 RMS force= 0.9830856724E-06 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 90.43301870 minpermdist> final energy for structure A= -1034.174861299208942 RMS= 0.000000983085842 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 newconnect> separation= 90.37844079 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>> newconnect> initial energy= -1046.427329 RMS force= 0.9757858498E-06 newconnect> ts energy = -1045.541182 RMS force= 0.9754062467E-06 newconnect> final energy = -1046.325074 RMS force= 0.9444021980E-06 newconnect> minimum and transition state coordinates read from file redopoints align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> initial energy for structure B= -1045.541182309964825 RMS= 0.000000975406247 minpermdist> Initial distance before standard orientation= 1.442931534 minpermdist> final energy for structure A= -1046.427329146357124 RMS= 0.000000975785838 minpermdist> final energy for structure B= -1045.541182309964825 RMS= 0.000000975406247 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572258361 RMS= 0.000000944402198 minpermdist> initial energy for structure B= -1045.541182309964825 RMS= 0.000000975406247 minpermdist> Initial distance before standard orientation= 5.241665471 minpermdist> final energy for structure A= -1046.325073572258589 RMS= 0.000000944402187 minpermdist> final energy for structure B= -1045.541182309964825 RMS= 0.000000975406247 tryconnect> Initial distances of transition state to minima are : 1.4429315337 5.2416654709 newneb> Number of atoms or variables = 446 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Using 1 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Number of iterations: min, max = 0, 0 KeyMin> RMS convergence criterion is set to 0.01 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 newneb> Setting tangent vector and hence initial eigenvector guess to difference between minima newneb> mean image separation is 0.0000 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" NEB coordinates were saved to binary file "neb.out" Time to go through NEB: 7.9979999999999496E-003 time= 0.01 sec (0.01 sec/iteration) Following 1 images are candidates for TS: 1 Index of first candidate is 2 Image energies are -1046.4273291463569 1.0000000000000000E+100 -1034.1748612992051 bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1045.5411823100 kcal/mol potential> RMS force: .9754062467E-06 |gradient|=.3567907523E-04 D,D2,D3,E+,E-,E,RMS= 6.7721 6.7720 6.7721 -1045.54117892 -1045.54117892 -1045.54118231 2.73 predicted gradient component= 0.5719584806E-06 xmylbfgs> Eigenvalue and RMS= 6.772042378 2.725708571 after 0 steps D,D2,D3,E+,E-,E,RMS= 8.3476 8.3475 8.3476 -1045.54117814 -1045.54117814 -1045.54118231 6.24 predicted gradient component= 0.1260787030E-06 xmylbfgs> Eigenvalue, RMS, % change= 8.347529658 6.243059083 18.87369491 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 3.4760 3.4760 3.4761 -1045.54118057 -1045.54118057 -1045.54118231 1.20 predicted gradient component= 0.3127524906E-06 xmylbfgs> Eigenvalue, RMS, % change= 3.476013173 1.203780235 140.1466635 after 2 steps, step: 0.0447869477 D,D2,D3,E+,E-,E,RMS= 3.1196 3.1196 3.1197 -1045.54118075 -1045.54118075 -1045.54118231 0.794 predicted gradient component= 0.2968363333E-06 xmylbfgs> Eigenvalue, RMS, % change= 3.119558234 0.7936802732 11.42645566 after 3 steps, step: 0.0106194571 D,D2,D3,E+,E-,E,RMS= 2.5901 2.5900 2.5901 -1045.54118101 -1045.54118102 -1045.54118231 0.810 predicted gradient component= 0.1832631824E-06 xmylbfgs> Eigenvalue, RMS, % change= 2.590008424 0.8101268894 20.44587213 after 4 steps, step: 0.0328460244 D,D2,D3,E+,E-,E,RMS= 2.3064 2.3064 2.3064 -1045.54118116 -1045.54118116 -1045.54118231 1.22 predicted gradient component= 0.1278976924E-06 xmylbfgs> Eigenvalue, RMS, % change= 2.306428004 1.223552200 12.29522098 after 5 steps, step: 0.0288577512 D,D2,D3,E+,E-,E,RMS= 2.0006 2.0006 2.0006 -1045.54118131 -1045.54118131 -1045.54118231 0.789 predicted gradient component= 0.1014086592E-06 xmylbfgs> Eigenvalue, RMS, % change= 2.000558379 0.7891030923 15.28921267 after 6 steps, step: 0.0220068818 D,D2,D3,E+,E-,E,RMS= 1.6468 1.6468 1.6468 -1045.54118149 -1045.54118149 -1045.54118231 0.635 predicted gradient component= 0.4445155355E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.646791151 0.6348864951 21.48221576 after 7 steps, step: 0.0408428527 D,D2,D3,E+,E-,E,RMS= 1.4749 1.4749 1.4749 -1045.54118157 -1045.54118157 -1045.54118231 0.820 predicted gradient component= 0.3217337508E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.474877033 0.8200537436 11.65616615 after 8 steps, step: 0.0311405510 D,D2,D3,E+,E-,E,RMS= 1.3171 1.3170 1.3171 -1045.54118165 -1045.54118165 -1045.54118231 0.493 predicted gradient component= -0.2432898327E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.317034410 0.4928092583 11.98470003 after 9 steps, step: 0.0153815024 D,D2,D3,E+,E-,E,RMS= 1.1374 1.1374 1.1373 -1045.54118174 -1045.54118174 -1045.54118231 0.444 predicted gradient component= -0.3922195901E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.137379769 0.4443589929 15.79548418 after 10 steps, step: 0.0249739236 D,D2,D3,E+,E-,E,RMS= 1.0187 1.0187 1.0187 -1045.54118180 -1045.54118180 -1045.54118231 0.501 predicted gradient component= -0.6411937647E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.018671283 0.5013960402 11.65326709 after 11 steps, step: 0.0239337217 D,D2,D3,E+,E-,E,RMS= 0.95077 0.95073 0.95080 -1045.54118183 -1045.54118183 -1045.54118231 0.729 predicted gradient component= -0.9833911463E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.9507290295 0.7292537696 7.146332090 after 12 steps, step: 0.0330868690 D,D2,D3,E+,E-,E,RMS= 0.86973 0.86976 0.86970 -1045.54118188 -1045.54118188 -1045.54118231 0.290 predicted gradient component= -0.8526512829E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.8697619803 0.2902421082 9.309104208 after 13 steps, step: 0.0057492208 D,D2,D3,E+,E-,E,RMS= 0.83159 0.83161 0.83157 -1045.54118189 -1045.54118189 -1045.54118231 0.245 predicted gradient component= -0.1015223461E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8316103153 0.2451663929 4.587685401 after 14 steps, step: 0.0062703663 D,D2,D3,E+,E-,E,RMS= 0.79178 0.79176 0.79181 -1045.54118191 -1045.54118191 -1045.54118231 0.259 predicted gradient component= -0.7355538401E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.7917634221 0.2587535002 5.032676696 after 15 steps, step: 0.0112466129 D,D2,D3,E+,E-,E,RMS= 0.79223 0.79222 0.79224 -1045.54118191 -1045.54118191 -1045.54118231 0.838 predicted gradient component= -0.8981260180E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.7922178207 0.8379811851 0.5735778923E-01 after 16 steps, step: 0.0271656733 D,D2,D3,E+,E-,E,RMS= 0.71897 0.71895 0.71900 -1045.54118195 -1045.54118195 -1045.54118231 0.219 predicted gradient component= -0.9504219634E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.7189484462 0.2192244315 10.19118615 after 17 steps, step: 0.0049762302 D,D2,D3,E+,E-,E,RMS= 0.70111 0.70112 0.70110 -1045.54118196 -1045.54118196 -1045.54118231 0.159 predicted gradient component= -0.8753886505E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.7011244500 0.1589972066 2.542201496 after 18 steps, step: 0.0050881854 D,D2,D3,E+,E-,E,RMS= 0.67527 0.67523 0.67532 -1045.54118197 -1045.54118197 -1045.54118231 0.181 predicted gradient component= -0.1130047167E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6752262529 0.1814376171 3.835484326 after 19 steps, step: 0.0136393259 D,D2,D3,E+,E-,E,RMS= 0.64755 0.64753 0.64758 -1045.54118199 -1045.54118199 -1045.54118231 0.278 predicted gradient component= -0.8628830983E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.6475269086 0.2775901187 4.277713231 after 20 steps, step: 0.0159927245 D,D2,D3,E+,E-,E,RMS= 0.61835 0.61837 0.61832 -1045.54118200 -1045.54118200 -1045.54118231 0.233 predicted gradient component= -0.6855316315E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.6183704033 0.2328093909 4.715055117 after 21 steps, step: 0.0223784500 D,D2,D3,E+,E-,E,RMS= 0.59758 0.59761 0.59754 -1045.54118201 -1045.54118201 -1045.54118231 0.186 predicted gradient component= -0.1078888090E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5976120951 0.1858081187 3.473542173 after 22 steps, step: 0.0080921165 D,D2,D3,E+,E-,E,RMS= 0.57039 0.57038 0.57039 -1045.54118202 -1045.54118202 -1045.54118231 0.178 predicted gradient component= -0.8196821000E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5703789932 0.1782927343 4.774562578 after 23 steps, step: 0.0142105211 D,D2,D3,E+,E-,E,RMS= 0.54751 0.54746 0.54755 -1045.54118204 -1045.54118204 -1045.54118231 0.318 predicted gradient component= -0.1144826456E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5474570791 0.3183580958 4.186979202 after 24 steps, step: 0.0196188057 D,D2,D3,E+,E-,E,RMS= 0.52247 0.52247 0.52247 -1045.54118205 -1045.54118205 -1045.54118231 0.156 predicted gradient component= -0.1049329512E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5224683378 0.1556032908 4.782824059 after 25 steps, step: 0.0159074642 D,D2,D3,E+,E-,E,RMS= 0.50982 0.50979 0.50986 -1045.54118206 -1045.54118205 -1045.54118231 0.139 predicted gradient component= -0.1380158210E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5097898184 0.1393378575 2.487009133 after 26 steps, step: 0.0058939205 D,D2,D3,E+,E-,E,RMS= 0.49115 0.49111 0.49120 -1045.54118206 -1045.54118206 -1045.54118231 0.229 predicted gradient component= -0.1399484972E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4911092554 0.2287424010 3.803748928 after 27 steps, step: 0.0166834561 D,D2,D3,E+,E-,E,RMS= 0.47381 0.47375 0.47388 -1045.54118207 -1045.54118207 -1045.54118231 0.240 predicted gradient component= -0.1220996637E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4737490703 0.2402204640 3.664426212 after 28 steps, step: 0.0154535453 D,D2,D3,E+,E-,E,RMS= 0.46086 0.46077 0.46094 -1045.54118208 -1045.54118208 -1045.54118231 0.147 predicted gradient component= -0.1060698196E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4607744448 0.1466951099 2.815830099 after 29 steps, step: 0.0051358143 D,D2,D3,E+,E-,E,RMS= 0.44758 0.44756 0.44761 -1045.54118209 -1045.54118209 -1045.54118231 0.125 predicted gradient component= -0.1359694579E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4475574670 0.1252813990 2.953135353 after 30 steps, step: 0.0111849394 D,D2,D3,E+,E-,E,RMS= 0.43959 0.43960 0.43958 -1045.54118209 -1045.54118209 -1045.54118231 0.166 predicted gradient component= -0.1201669875E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4396001123 0.1661493276 1.810134812 after 31 steps, step: 0.0085878895 D,D2,D3,E+,E-,E,RMS= 0.42809 0.42807 0.42811 -1045.54118210 -1045.54118210 -1045.54118231 0.171 predicted gradient component= -0.1591615728E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4280656701 0.1713320230 2.694549686 after 32 steps, step: 0.0107738292 D,D2,D3,E+,E-,E,RMS= 0.41672 0.41671 0.41673 -1045.54118210 -1045.54118210 -1045.54118231 0.436 predicted gradient component= -0.1737134880E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4167124466 0.4359378901 2.724474297 after 33 steps, step: 0.0375558110 D,D2,D3,E+,E-,E,RMS= 0.39363 0.39364 0.39362 -1045.54118211 -1045.54118211 -1045.54118231 0.144 predicted gradient component= -0.1526814231E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3936419376 0.1439040092 5.860785356 after 34 steps, step: 0.0076608604 D,D2,D3,E+,E-,E,RMS= 0.38597 0.38596 0.38599 -1045.54118212 -1045.54118212 -1045.54118231 0.123 predicted gradient component= -0.1525677362E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3859564062 0.1232218294 1.991295216 after 35 steps, step: 0.0022215206 D,D2,D3,E+,E-,E,RMS= 0.37096 0.37093 0.37100 -1045.54118212 -1045.54118212 -1045.54118231 0.166 predicted gradient component= -0.1642774805E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3709263683 0.1660477861 4.052027350 after 36 steps, step: 0.0128792375 D,D2,D3,E+,E-,E,RMS= 0.36383 0.36383 0.36383 -1045.54118213 -1045.54118213 -1045.54118231 0.367 predicted gradient component= -0.1705302566E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3638295256 0.3666156604 1.950595575 after 37 steps, step: 0.0238058179 D,D2,D3,E+,E-,E,RMS= 0.35003 0.35003 0.35003 -1045.54118214 -1045.54118213 -1045.54118231 0.167 predicted gradient component= -0.1886064638E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3500300147 0.1670453455 3.942379335 after 38 steps, step: 0.0045909484 D,D2,D3,E+,E-,E,RMS= 0.33838 0.33839 0.33838 -1045.54118214 -1045.54118214 -1045.54118231 0.113 predicted gradient component= -0.1949729267E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3383906680 0.1132466813 3.439618088 after 39 steps, step: 0.0150690946 D,D2,D3,E+,E-,E,RMS= 0.33011 0.33009 0.33012 -1045.54118215 -1045.54118214 -1045.54118231 0.135 predicted gradient component= -0.1966782293E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3300919607 0.1351611420 2.514059223 after 40 steps, step: 0.0175949053 D,D2,D3,E+,E-,E,RMS= 0.31435 0.31433 0.31437 -1045.54118215 -1045.54118215 -1045.54118231 0.233 predicted gradient component= -0.2169144864E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3143337191 0.2329512002 5.013220223 after 41 steps, step: 0.0295720763 D,D2,D3,E+,E-,E,RMS= 0.29880 0.29880 0.29880 -1045.54118216 -1045.54118216 -1045.54118231 0.208 predicted gradient component= -0.2605702321E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2987953372 0.2082981595 5.200342840 after 42 steps, step: 0.0393817934 D,D2,D3,E+,E-,E,RMS= 0.28719 0.28719 0.28719 -1045.54118217 -1045.54118217 -1045.54118231 0.126 predicted gradient component= -0.2715978553E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2871909114 0.1255807416 4.040666098 after 43 steps, step: 0.0037384641 D,D2,D3,E+,E-,E,RMS= 0.27367 0.27364 0.27370 -1045.54118217 -1045.54118217 -1045.54118231 0.137 predicted gradient component= -0.2538627086E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2736392724 0.1369516178 4.952373556 after 44 steps, step: 0.0078089192 D,D2,D3,E+,E-,E,RMS= 0.25824 0.25821 0.25827 -1045.54118218 -1045.54118218 -1045.54118231 0.146 predicted gradient component= -0.2637534635E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2582065677 0.1455237514 5.976883088 after 45 steps, step: 0.0141409444 D,D2,D3,E+,E-,E,RMS= 0.26274 0.26275 0.26273 -1045.54118218 -1045.54118218 -1045.54118231 0.609 predicted gradient component= -0.3100240065E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2627485766 0.6089342551 1.728652136 after 46 steps, step: 0.0551532826 D,D2,D3,E+,E-,E,RMS= 0.22151 0.22150 0.22152 -1045.54118220 -1045.54118220 -1045.54118231 0.152 predicted gradient component= -0.3082050171E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2215039590 0.1522638850 18.62026207 after 47 steps, step: 0.0049625384 D,D2,D3,E+,E-,E,RMS= 0.21283 0.21277 0.21290 -1045.54118220 -1045.54118220 -1045.54118231 0.129 predicted gradient component= -0.3225295586E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2127682510 0.1291150306 4.105738476 after 48 steps, step: 0.0062863153 D,D2,D3,E+,E-,E,RMS= 0.18783 0.18778 0.18788 -1045.54118222 -1045.54118222 -1045.54118231 0.160 predicted gradient component= -0.3285549610E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1877768351 0.1599373570 13.30910488 after 49 steps, step: 0.0379668592 D,D2,D3,E+,E-,E,RMS= 0.17063 0.17063 0.17063 -1045.54118223 -1045.54118222 -1045.54118231 0.404 predicted gradient component= -0.3614104571E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1706321790 0.4044253126 10.04772734 after 50 steps, step: 0.0544340575 D,D2,D3,E+,E-,E,RMS= 0.14634 0.14636 0.14633 -1045.54118224 -1045.54118224 -1045.54118231 0.159 predicted gradient component= -0.3392415238E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1463562964 0.1592339827 16.58683854 after 51 steps, step: 0.0322440875 D,D2,D3,E+,E-,E,RMS= 0.13453 0.13450 0.13456 -1045.54118224 -1045.54118224 -1045.54118231 0.126 predicted gradient component= -0.3631157597E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1345029159 0.1258023577 8.812731268 after 52 steps, step: 0.0147284316 D,D2,D3,E+,E-,E,RMS= 0.12010 0.12007 0.12013 -1045.54118225 -1045.54118225 -1045.54118231 0.172 predicted gradient component= -0.3808509064E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1200655878 0.1723489576 12.02453459 after 53 steps, step: 0.0233467517 D,D2,D3,E+,E-,E,RMS= 0.10005 0.10006 0.10005 -1045.54118226 -1045.54118226 -1045.54118231 0.387 predicted gradient component= -0.3902869139E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1000632667 0.3871154563 19.98967427 after 54 steps, step: 0.0500588640 D,D2,D3,E+,E-,E,RMS= 0.70505E-01 0.70449E-01 0.70560E-01 -1045.54118228 -1045.54118227 -1045.54118231 0.260 predicted gradient component= -0.3666400517E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7044948760E-01 0.2603171351 42.03547835 after 55 steps, step: 0.0372919881 D,D2,D3,E+,E-,E,RMS= 0.22155E-01 0.22158E-01 0.22153E-01 -1045.54118230 -1045.54118230 -1045.54118231 0.214 predicted gradient component= -0.4375806384E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2215757247E-01 0.2139268142 217.9476799 after 56 steps, step: 0.0778994792 D,D2,D3,E+,E-,E,RMS= -0.12614E-01 -0.12635E-01 -0.12593E-01 -1045.54118232 -1045.54118232 -1045.54118231 0.347 predicted gradient component= -0.4524736141E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1263484349E-01 0.3466124388 275.3687926 after 57 steps, step: 0.0778616060 D,D2,D3,E+,E-,E,RMS= -0.53919E-01 -0.53931E-01 -0.53908E-01 -1045.54118234 -1045.54118234 -1045.54118231 0.265 predicted gradient component= -0.4550884114E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5393121992E-01 0.2645580185 76.57230170 after 58 steps, step: 0.0904309064 D,D2,D3,E+,E-,E,RMS= -0.94625E-01 -0.94629E-01 -0.94620E-01 -1045.54118236 -1045.54118236 -1045.54118231 0.237 predicted gradient component= -0.4862386049E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9462904932E-01 0.2370517060 43.00775470 after 59 steps, step: 0.0619961890 D,D2,D3,E+,E-,E,RMS= -0.15014 -0.15017 -0.15011 -1045.54118239 -1045.54118238 -1045.54118231 0.599 predicted gradient component= -0.5138645065E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1501747357 0.5990049470 36.98737083 after 60 steps, step: 0.1601108156 D,D2,D3,E+,E-,E,RMS= -0.21749 -0.21748 -0.21749 -1045.54118242 -1045.54118242 -1045.54118231 0.296 predicted gradient component= -0.5406946002E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2174833899 0.2959199862 30.94887118 after 61 steps, step: 0.0713912889 D,D2,D3,E+,E-,E,RMS= -0.25502 -0.25505 -0.25498 -1045.54118244 -1045.54118244 -1045.54118231 0.288 predicted gradient component= -0.5264837455E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2550468516 0.2877072180 14.72806330 after 62 steps, step: 0.0119756432 D,D2,D3,E+,E-,E,RMS= -0.32180 -0.32182 -0.32177 -1045.54118247 -1045.54118247 -1045.54118231 0.491 predicted gradient component= -0.5193214747E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3218155602 0.4906404662 20.74750783 after 63 steps, step: 0.0577703723 D,D2,D3,E+,E-,E,RMS= -0.37314 -0.37312 -0.37316 -1045.54118250 -1045.54118250 -1045.54118231 0.386 predicted gradient component= -0.4711182555E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3731160853 0.3856313388 13.74921296 after 64 steps, step: 0.0698515438 D,D2,D3,E+,E-,E,RMS= -0.40975 -0.40974 -0.40976 -1045.54118252 -1045.54118251 -1045.54118231 0.280 predicted gradient component= -0.4761204764E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4097395631 0.2801983964 8.938233233 after 65 steps, step: 0.0349897279 D,D2,D3,E+,E-,E,RMS= -0.50406 -0.50416 -0.50396 -1045.54118256 -1045.54118256 -1045.54118231 0.270 predicted gradient component= -0.4663434083E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5041552627 0.2701487450 18.72750451 after 66 steps, step: 0.1839930387 D,D2,D3,E+,E-,E,RMS= -0.54800 -0.54795 -0.54804 -1045.54118258 -1045.54118258 -1045.54118231 0.613 predicted gradient component= -0.4325784175E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5479527427 0.6132413590 7.992930153 after 67 steps, step: 0.1984758441 D,D2,D3,E+,E-,E,RMS= -0.60063 -0.60068 -0.60059 -1045.54118261 -1045.54118261 -1045.54118231 0.335 predicted gradient component= -0.4348521543E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6006771774 0.3350080661 8.777499249 after 68 steps, step: 0.1042592938 D,D2,D3,E+,E-,E,RMS= -0.65922 -0.65922 -0.65921 -1045.54118264 -1045.54118264 -1045.54118231 0.220 predicted gradient component= -0.4216644811E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6592226600 0.2198699219 8.880987590 after 69 steps, step: 0.1430858869 D,D2,D3,E+,E-,E,RMS= -0.71755 -0.71759 -0.71752 -1045.54118267 -1045.54118267 -1045.54118231 0.283 predicted gradient component= -0.3856257536E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7175851323 0.2825873290 8.133177465 after 70 steps, step: 0.1998345792 D,D2,D3,E+,E-,E,RMS= -0.76011 -0.76009 -0.76013 -1045.54118269 -1045.54118269 -1045.54118231 0.349 predicted gradient component= -0.3827835826E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7600897983 0.3490503660 5.592058476 after 71 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.80397 -0.80404 -0.80390 -1045.54118271 -1045.54118271 -1045.54118231 0.252 predicted gradient component= -0.3643663149E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8040385485 0.2517793371 5.466000387 after 72 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.84986 -0.84985 -0.84987 -1045.54118274 -1045.54118273 -1045.54118231 0.286 predicted gradient component= -0.3365130397E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8498494517 0.2862196502 5.390472763 after 73 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.90117 -0.90113 -0.90121 -1045.54118276 -1045.54118276 -1045.54118231 0.204 predicted gradient component= -0.3554987416E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9011257895 0.2044130825 5.690253055 after 74 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.95127 -0.95123 -0.95131 -1045.54118279 -1045.54118279 -1045.54118231 0.178 predicted gradient component= -0.3486775313E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9512333302 0.1781778885 5.267639304 after 75 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.99004 -0.99005 -0.99003 -1045.54118281 -1045.54118280 -1045.54118231 0.372 predicted gradient component= -0.3121840564E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9900534985 0.3721831078 3.921017230 after 76 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.0360 -1.0360 -1.0359 -1045.54118283 -1045.54118283 -1045.54118231 0.253 predicted gradient component= -0.3408331395E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.036032889 0.2532165766 4.438024182 after 77 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.0808 -1.0808 -1.0807 -1045.54118285 -1045.54118285 -1045.54118231 0.250 predicted gradient component= -0.3202558219E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.080847972 0.2503337976 4.146289259 after 78 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.1232 -1.1233 -1.1232 -1045.54118287 -1045.54118287 -1045.54118231 0.201 predicted gradient component= -0.2905835572E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.123257576 0.2014277026 3.775590335 after 79 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.1619 -1.1619 -1.1618 -1045.54118289 -1045.54118289 -1045.54118231 0.166 predicted gradient component= -0.2847855285E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.161857182 0.1658538246 3.322233220 after 80 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2022 -1.2022 -1.2022 -1045.54118291 -1045.54118291 -1045.54118231 0.260 predicted gradient component= -0.2662545739E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.202224980 0.2603076177 3.357757362 after 81 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2392 -1.2392 -1.2391 -1045.54118293 -1045.54118293 -1045.54118231 0.177 predicted gradient component= -0.2672777555E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.239209112 0.1768274959 2.984494909 after 82 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2761 -1.2762 -1.2761 -1045.54118295 -1045.54118295 -1045.54118231 0.201 predicted gradient component= -0.2351043804E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.276153911 0.2008647162 2.895011179 after 83 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3058 -1.3058 -1.3059 -1045.54118296 -1045.54118296 -1045.54118231 0.246 predicted gradient component= -0.2522710929E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.305827259 0.2462565157 2.272379261 after 84 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3359 -1.3359 -1.3360 -1045.54118298 -1045.54118298 -1045.54118231 0.182 predicted gradient component= -0.2290789780E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.335906138 0.1816853894 2.251571316 after 85 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3689 -1.3690 -1.3688 -1045.54118299 -1045.54118299 -1045.54118231 0.182 predicted gradient component= -0.1999751476E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.368959707 0.1815738814 2.414502680 after 86 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3952 -1.3953 -1.3952 -1045.54118301 -1045.54118301 -1045.54118231 0.121 predicted gradient component= -0.2141860023E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.395310875 0.1213898725 1.888551766 after 87 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4213 -1.4213 -1.4213 -1045.54118302 -1045.54118302 -1045.54118231 0.119 predicted gradient component= -0.1983835318E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.421332497 0.1188602804 1.830790612 after 88 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4454 -1.4454 -1.4454 -1045.54118303 -1045.54118303 -1045.54118231 0.170 predicted gradient component= -0.1847411113E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.445411738 0.1702166517 1.665908769 after 89 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4678 -1.4679 -1.4678 -1045.54118304 -1045.54118304 -1045.54118231 0.123 predicted gradient component= -0.1799662641E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.467875507 0.1233230580 1.530359300 after 90 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4901 -1.4901 -1.4901 -1045.54118306 -1045.54118305 -1045.54118231 0.153 predicted gradient component= -0.1583657649E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.490085826 0.1532594676 1.490539542 after 91 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5103 -1.5103 -1.5103 -1045.54118307 -1045.54118306 -1045.54118231 0.121 predicted gradient component= -0.1763282853E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.510296777 0.1212395717 1.338210576 after 92 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5299 -1.5299 -1.5299 -1045.54118308 -1045.54118307 -1045.54118231 0.109 predicted gradient component= -0.1607531885E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.529884471 0.1094133400 1.280338127 after 93 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5471 -1.5471 -1.5470 -1045.54118308 -1045.54118308 -1045.54118231 0.140 predicted gradient component= -0.1501803126E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.547120894 0.1404544057 1.114096730 after 94 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5631 -1.5632 -1.5630 -1045.54118309 -1045.54118309 -1045.54118231 0.110 predicted gradient component= -0.1405169314E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.563160750 0.1102379377 1.026116864 after 95 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5797 -1.5797 -1.5797 -1045.54118310 -1045.54118310 -1045.54118231 0.156 predicted gradient component= -0.1199396138E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.579690714 0.1563404531 1.046405057 after 96 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5937 -1.5937 -1.5937 -1045.54118311 -1045.54118311 -1045.54118231 0.122 predicted gradient component= -0.1455191523E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.593659915 0.1217044914 0.8765484547 after 97 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6072 -1.6072 -1.6072 -1045.54118311 -1045.54118311 -1045.54118231 0.140 predicted gradient component= -0.1197122401E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.607160159 0.1398553371 0.8400061165 after 98 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6201 -1.6201 -1.6201 -1045.54118312 -1045.54118312 -1045.54118231 0.112 predicted gradient component= -0.1399484972E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.620128748 0.1116001212 0.8004665951 after 99 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6320 -1.6321 -1.6320 -1045.54118313 -1045.54118313 -1045.54118231 0.115 predicted gradient component= -0.1112994141E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.632055305 0.1152302769 0.7307691321 after 100 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6445 -1.6445 -1.6444 -1045.54118313 -1045.54118313 -1045.54118231 0.104 predicted gradient component= -0.1110720405E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.644467863 0.1043240086 0.7548069782 after 101 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6547 -1.6547 -1.6547 -1045.54118314 -1045.54118314 -1045.54118231 0.904E-01 predicted gradient component= -0.9674749890E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.654721421 0.9041833794E-01 0.6196546758 after 102 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6639 -1.6639 -1.6639 -1045.54118314 -1045.54118314 -1045.54118231 0.223 predicted gradient component= -0.1296029950E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.663922260 0.2233274502 0.5529608152 after 103 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6730 -1.6730 -1.6730 -1045.54118315 -1045.54118315 -1045.54118231 0.181 predicted gradient component= -0.7662492862E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.673039451 0.1807623075 0.5449477655 after 104 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6825 -1.6825 -1.6825 -1045.54118315 -1045.54118315 -1045.54118231 0.159 predicted gradient component= -0.1064108801E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.682532587 0.1590993590 0.5642170857 after 105 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6920 -1.6920 -1.6920 -1045.54118316 -1045.54118316 -1045.54118231 0.162 predicted gradient component= -0.9595169104E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.691976028 0.1623071486 0.5581308795 after 106 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7015 -1.7016 -1.7015 -1045.54118316 -1045.54118316 -1045.54118231 0.133 predicted gradient component= -0.1091393642E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.701572163 0.1327916600 0.5639570301 after 107 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7147 -1.7147 -1.7147 -1045.54118317 -1045.54118317 -1045.54118231 0.344 predicted gradient component= -0.9049472283E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.714654914 0.3444382631 0.7629960986 after 108 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7243 -1.7243 -1.7244 -1045.54118317 -1045.54118317 -1045.54118231 0.270 predicted gradient component= -0.7969447324E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.724283042 0.2699546170 0.5583844366 after 109 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7348 -1.7348 -1.7348 -1045.54118318 -1045.54118318 -1045.54118231 0.235 predicted gradient component= -0.6377831596E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.734760388 0.2351277091 0.6039650198 after 110 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7535 -1.7535 -1.7535 -1045.54118319 -1045.54118319 -1045.54118231 0.208 predicted gradient component= -0.7719336281E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.753484733 0.2079770064 1.067836245 after 111 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7768 -1.7768 -1.7768 -1045.54118320 -1045.54118320 -1045.54118231 0.170 predicted gradient component= -0.5422862159E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.776802229 0.1699153192 1.312329249 after 112 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7093 -1.7093 -1.7092 -1045.54118316 -1045.54118316 -1045.54118231 1.61 predicted gradient component= 0.6048139767E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.709269740 1.611950841 3.950955599 after 113 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7714 -1.7714 -1.7714 -1045.54118320 -1045.54118320 -1045.54118231 1.37 predicted gradient component= 0.2933120413E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.771396342 1.374292461 3.507210672 after 114 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9270 -1.9270 -1.9270 -1045.54118327 -1045.54118327 -1045.54118231 0.427 predicted gradient component= 0.2989963832E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.926965937 0.4271060075 8.073292470 after 115 steps, step: 0.1298432003 D,D2,D3,E+,E-,E,RMS= -1.9643 -1.9643 -1.9643 -1045.54118329 -1045.54118329 -1045.54118231 0.194 predicted gradient component= 0.4831690603E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.964314971 0.1938647162 1.901377009 after 116 steps, step: 0.0992600791 D,D2,D3,E+,E-,E,RMS= -1.9911 -1.9912 -1.9911 -1045.54118331 -1045.54118331 -1045.54118231 0.116 predicted gradient component= 0.8299139154E-07 xmylbfgs> Eigenvalue, RMS, % change= -1.991154997 0.1156102965 1.347962703 after 117 steps, step: 0.0944997065 D,D2,D3,E+,E-,E,RMS= -1.9811 -1.9811 -1.9811 -1045.54118330 -1045.54118330 -1045.54118231 0.555 predicted gradient component= 0.1643911673E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.981081416 0.5547806925 0.5084890235 after 118 steps, step: 0.1159385640 D,D2,D3,E+,E-,E,RMS= -2.0151 -2.0151 -2.0151 -1045.54118332 -1045.54118332 -1045.54118231 0.104 predicted gradient component= 0.1376747605E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.015109235 0.1036491201 1.688633979 after 119 steps, step: 0.0882914153 D,D2,D3,E+,E-,E,RMS= -2.0191 -2.0192 -2.0191 -1045.54118332 -1045.54118332 -1045.54118231 0.908E-01 predicted gradient component= 0.1272155714E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.019173514 0.9078007731E-01 0.2012842773 after 120 steps, step: 0.0165635716 D,D2,D3,E+,E-,E,RMS= -2.0374 -2.0374 -2.0374 -1045.54118333 -1045.54118333 -1045.54118231 0.190 predicted gradient component= 0.9629275155E-07 xmylbfgs> Eigenvalue, RMS, % change= -2.037371540 0.1902379570 0.8932109510 after 121 steps, step: 0.1477321404 D,D2,D3,E+,E-,E,RMS= -2.0272 -2.0272 -2.0272 -1045.54118332 -1045.54118332 -1045.54118231 0.505 predicted gradient component= 0.1408579919E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.027216742 0.5045301452 0.5009231197 after 122 steps, step: 0.1871204169 D,D2,D3,E+,E-,E,RMS= -2.0517 -2.0517 -2.0517 -1045.54118334 -1045.54118334 -1045.54118231 0.138 predicted gradient component= 0.1044782039E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.051669404 0.1379778880 1.191842173 after 123 steps, step: 0.1025935408 D,D2,D3,E+,E-,E,RMS= -2.0554 -2.0555 -2.0554 -1045.54118334 -1045.54118334 -1045.54118231 0.814E-01 predicted gradient component= 0.1303988029E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.055467661 0.8141862669E-01 0.1847880119 after 124 steps, step: 0.0334752358 D,D2,D3,E+,E-,E,RMS= -2.0580 -2.0580 -2.0580 -1045.54118334 -1045.54118334 -1045.54118231 0.903E-01 predicted gradient component= 0.1307398634E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.058010546 0.9032819015E-01 0.1235603294 after 125 steps, step: 0.0224860687 D,D2,D3,E+,E-,E,RMS= -2.0640 -2.0641 -2.0640 -1045.54118334 -1045.54118334 -1045.54118231 0.151 predicted gradient component= 0.1577973308E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.064057568 0.1509916030 0.2929677154 after 126 steps, step: 0.0520213169 D,D2,D3,E+,E-,E,RMS= -2.0659 -2.0659 -2.0658 -1045.54118334 -1045.54118334 -1045.54118231 0.177 predicted gradient component= 0.1572288966E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.065915970 0.1766886240 0.8995535811E-01 after 127 steps, step: 0.0374968005 D,D2,D3,E+,E-,E,RMS= -2.0710 -2.0711 -2.0710 -1045.54118335 -1045.54118335 -1045.54118231 0.522E-01 predicted gradient component= 0.1749640433E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.071051296 0.5224968773E-01 0.2479574188 after 128 steps, step: 0.0247045513 D,D2,D3,E+,E-,E,RMS= -2.0736 -2.0737 -2.0736 -1045.54118335 -1045.54118335 -1045.54118231 0.406E-01 predicted gradient component= 0.1313082976E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.073655475 0.4056086466E-01 0.1255839888 after 129 steps, step: 0.0162475138 D,D2,D3,E+,E-,E,RMS= -2.0762 -2.0763 -2.0761 -1045.54118335 -1045.54118335 -1045.54118231 0.594E-01 predicted gradient component= 0.1459738996E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.076256619 0.5939652639E-01 0.1252804770 after 130 steps, step: 0.0144875758 D,D2,D3,E+,E-,E,RMS= -2.0722 -2.0722 -2.0722 -1045.54118335 -1045.54118335 -1045.54118231 0.292 predicted gradient component= 0.1354010237E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.072228025 0.2917442947 0.1944088358 after 131 steps, step: 0.0177899970 D,D2,D3,E+,E-,E,RMS= -2.0794 -2.0794 -2.0794 -1045.54118335 -1045.54118335 -1045.54118231 0.585E-01 predicted gradient component= 0.1593889465E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.079412634 0.5846241324E-01 0.3455114629 after 132 steps, step: 0.0070066329 D,D2,D3,E+,E-,E,RMS= -2.0807 -2.0807 -2.0806 -1045.54118335 -1045.54118335 -1045.54118231 0.400E-01 predicted gradient component= 0.1582520781E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.080707672 0.3995301671E-01 0.6224029290E-01 after 133 steps, step: 0.0056275598 D,D2,D3,E+,E-,E,RMS= -2.0861 -2.0861 -2.0861 -1045.54118335 -1045.54118335 -1045.54118231 0.807E-01 predicted gradient component= 0.1609805622E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.086115497 0.8072202021E-01 0.2592293999 after 134 steps, step: 0.0336311224 D,D2,D3,E+,E-,E,RMS= -2.0882 -2.0882 -2.0882 -1045.54118335 -1045.54118335 -1045.54118231 0.590E-01 predicted gradient component= 0.1292619345E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.088207302 0.5895463584E-01 0.1001722941 after 135 steps, step: 0.0112421938 D,D2,D3,E+,E-,E,RMS= -2.0878 -2.0878 -2.0877 -1045.54118335 -1045.54118335 -1045.54118231 0.161 predicted gradient component= 0.1612079359E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.087770498 0.1612492354 0.2092205703E-01 after 136 steps, step: 0.0108983951 D,D2,D3,E+,E-,E,RMS= -2.0901 -2.0901 -2.0901 -1045.54118335 -1045.54118336 -1045.54118231 0.447E-01 predicted gradient component= 0.1527951099E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.090108175 0.4472834215E-01 0.1118447983 after 137 steps, step: 0.0045409165 D,D2,D3,E+,E-,E,RMS= -2.0907 -2.0907 -2.0907 -1045.54118336 -1045.54118336 -1045.54118231 0.320E-01 predicted gradient component= 0.1459738996E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.090697724 0.3200592940E-01 0.2819865788E-01 after 138 steps, step: 0.0027331173 D,D2,D3,E+,E-,E,RMS= -2.0925 -2.0926 -2.0925 -1045.54118336 -1045.54118336 -1045.54118231 0.408E-01 predicted gradient component= 0.1512034942E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.092564208 0.4082350903E-01 0.8919605570E-01 after 139 steps, step: 0.0104839332 D,D2,D3,E+,E-,E,RMS= -2.0937 -2.0937 -2.0937 -1045.54118336 -1045.54118336 -1045.54118231 0.470E-01 predicted gradient component= 0.1626858648E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.093746971 0.4701773376E-01 0.5649022552E-01 after 140 steps, step: 0.0054075476 D,D2,D3,E+,E-,E,RMS= -2.0951 -2.0951 -2.0951 -1045.54118336 -1045.54118336 -1045.54118231 0.678E-01 predicted gradient component= 0.1398348104E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.095062762 0.6777275124E-01 0.6280437802E-01 after 141 steps, step: 0.0107916325 D,D2,D3,E+,E-,E,RMS= -2.0966 -2.0966 -2.0966 -1045.54118336 -1045.54118336 -1045.54118231 0.316E-01 predicted gradient component= 0.1476792022E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.096632401 0.3158213363E-01 0.7486478242E-01 after 142 steps, step: 0.0053781499 D,D2,D3,E+,E-,E,RMS= -2.0981 -2.0981 -2.0980 -1045.54118336 -1045.54118336 -1045.54118231 0.457E-01 predicted gradient component= 0.1710986908E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.098126822 0.4572060738E-01 0.7122643932E-01 after 143 steps, step: 0.0109489865 D,D2,D3,E+,E-,E,RMS= -2.0993 -2.0994 -2.0993 -1045.54118336 -1045.54118336 -1045.54118231 0.750E-01 predicted gradient component= 0.1593889465E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.099357309 0.7497595320E-01 0.5861252897E-01 after 144 steps, step: 0.0103882038 D,D2,D3,E+,E-,E,RMS= -2.1014 -2.1014 -2.1013 -1045.54118336 -1045.54118336 -1045.54118231 0.550E-01 predicted gradient component= 0.1790567694E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.101394620 0.5498723722E-01 0.9695044346E-01 after 145 steps, step: 0.0147467092 D,D2,D3,E+,E-,E,RMS= -2.1043 -2.1044 -2.1043 -1045.54118336 -1045.54118336 -1045.54118231 0.515E-01 predicted gradient component= 0.1517719284E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.104374312 0.5145522978E-01 0.1415951556 after 146 steps, step: 0.0206800253 D,D2,D3,E+,E-,E,RMS= -2.0947 -2.0947 -2.0947 -1045.54118336 -1045.54118336 -1045.54118231 0.329 predicted gradient component= 0.1806483851E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.094681098 0.3289856457 0.4627536878 after 147 steps, step: 0.0253582288 D,D2,D3,E+,E-,E,RMS= -2.1061 -2.1061 -2.1061 -1045.54118336 -1045.54118336 -1045.54118231 0.322E-01 predicted gradient component= 0.1801936378E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.106050187 0.3220656058E-01 0.5398299175 after 148 steps, step: 0.0177276077 D,D2,D3,E+,E-,E,RMS= -2.1063 -2.1063 -2.1063 -1045.54118336 -1045.54118336 -1045.54118231 0.254E-01 predicted gradient component= 0.1390390025E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.106308848 0.2542107618E-01 0.1228027850E-01 after 149 steps, step: 0.0011355541 D,D2,D3,E+,E-,E,RMS= -2.1069 -2.1070 -2.1069 -1045.54118336 -1045.54118336 -1045.54118231 0.279E-01 predicted gradient component= 0.1630269253E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.106969793 0.2786022334E-01 0.3136947850E-01 after 150 steps, step: 0.0030143438 D,D2,D3,E+,E-,E,RMS= -2.1063 -2.1063 -2.1063 -1045.54118336 -1045.54118336 -1045.54118231 0.135 predicted gradient component= 0.1863327270E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.106300421 0.1352990413 0.3177952253E-01 after 151 steps, step: 0.0032918184 D,D2,D3,E+,E-,E,RMS= -2.1078 -2.1079 -2.1078 -1045.54118336 -1045.54118336 -1045.54118231 0.352E-01 predicted gradient component= 0.1768967195E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.107883049 0.3516761136E-01 0.7508142550E-01 after 152 steps, step: 0.0009061266 D,D2,D3,E+,E-,E,RMS= -2.1083 -2.1083 -2.1083 -1045.54118336 -1045.54118336 -1045.54118231 0.206E-01 predicted gradient component= 0.1637090463E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.108324273 0.2058967370E-01 0.2092766409E-01 after 153 steps, step: 0.0011625311 D,D2,D3,E+,E-,E,RMS= -2.1092 -2.1092 -2.1091 -1045.54118336 -1045.54118336 -1045.54118231 0.293E-01 predicted gradient component= 0.1685975803E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.109189948 0.2929864401E-01 0.4104302932E-01 after 154 steps, step: 0.0041167197 D,D2,D3,E+,E-,E,RMS= -2.1098 -2.1097 -2.1098 -1045.54118336 -1045.54118337 -1045.54118231 0.331E-01 predicted gradient component= 0.1607531885E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.109725210 0.3305593040E-01 0.2537117745E-01 after 155 steps, step: 0.0025847240 D,D2,D3,E+,E-,E,RMS= -2.1105 -2.1105 -2.1104 -1045.54118337 -1045.54118337 -1045.54118231 0.398E-01 predicted gradient component= 0.1571152097E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.110503766 0.3984707445E-01 0.3688959239E-01 after 156 steps, step: 0.0071113533 D,D2,D3,E+,E-,E,RMS= -2.1111 -2.1111 -2.1111 -1045.54118337 -1045.54118337 -1045.54118231 0.253E-01 predicted gradient component= 0.1779199010E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.111117681 0.2534613286E-01 0.2908007327E-01 after 157 steps, step: 0.0014994496 D,D2,D3,E+,E-,E,RMS= -2.1114 -2.1114 -2.1114 -1045.54118337 -1045.54118337 -1045.54118231 0.231E-01 predicted gradient component= 0.1350599632E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.111435029 0.2309343107E-01 0.1502996478E-01 after 158 steps, step: 0.0010629435 D,D2,D3,E+,E-,E,RMS= -2.1115 -2.1115 -2.1115 -1045.54118337 -1045.54118337 -1045.54118231 0.575E-01 predicted gradient component= 0.1567741492E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.111523110 0.5746931090E-01 0.4171443485E-02 after 159 steps, step: 0.0021809982 D,D2,D3,E+,E-,E,RMS= -2.1119 -2.1119 -2.1119 -1045.54118337 -1045.54118337 -1045.54118231 0.195E-01 predicted gradient component= 0.1685975803E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.111879690 0.1948780770E-01 0.1688447166E-01 after 160 steps, step: 0.0003485113 D,D2,D3,E+,E-,E,RMS= -2.1121 -2.1121 -2.1121 -1045.54118337 -1045.54118337 -1045.54118231 0.164E-01 predicted gradient component= 0.1400621841E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112070511 0.1635652958E-01 0.9034798353E-02 after 161 steps, step: 0.0007662032 D,D2,D3,E+,E-,E,RMS= -2.1123 -2.1123 -2.1123 -1045.54118337 -1045.54118337 -1045.54118231 0.225E-01 predicted gradient component= 0.1681428330E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112344566 0.2249689042E-01 0.1297399704E-01 after 162 steps, step: 0.0020312924 D,D2,D3,E+,E-,E,RMS= -2.1125 -2.1125 -2.1124 -1045.54118337 -1045.54118337 -1045.54118231 0.292E-01 predicted gradient component= 0.1590478860E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112523091 0.2922354109E-01 0.8450767504E-02 after 163 steps, step: 0.0021368699 D,D2,D3,E+,E-,E,RMS= -2.1127 -2.1128 -2.1126 -1045.54118337 -1045.54118337 -1045.54118231 0.164E-01 predicted gradient component= 0.1657554094E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112757477 0.1636804285E-01 0.1109383882E-01 after 164 steps, step: 0.0022581794 D,D2,D3,E+,E-,E,RMS= -2.1130 -2.1130 -2.1130 -1045.54118337 -1045.54118337 -1045.54118231 0.175E-01 predicted gradient component= 0.1729176802E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112977680 0.1754689059E-01 0.1042146268E-01 after 165 steps, step: 0.0014528274 D,D2,D3,E+,E-,E,RMS= -2.1133 -2.1133 -2.1133 -1045.54118337 -1045.54118337 -1045.54118231 0.273E-01 predicted gradient component= 0.1853095455E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113294901 0.2731374455E-01 0.1501071744E-01 after 166 steps, step: 0.0046057951 D,D2,D3,E+,E-,E,RMS= -2.1134 -2.1134 -2.1134 -1045.54118337 -1045.54118337 -1045.54118231 0.352E-01 predicted gradient component= 0.1871285349E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113410155 0.3516297701E-01 0.5453481824E-02 after 167 steps, step: 0.0009522825 D,D2,D3,E+,E-,E,RMS= -2.1135 -2.1135 -2.1135 -1045.54118337 -1045.54118337 -1045.54118231 0.152E-01 predicted gradient component= 0.1568878361E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113543583 0.1517136029E-01 0.6313003090E-02 after 168 steps, step: 0.0007990944 D,D2,D3,E+,E-,E,RMS= -2.1137 -2.1136 -2.1137 -1045.54118337 -1045.54118337 -1045.54118231 0.102E-01 predicted gradient component= 0.1749640433E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113626486 0.1019578751E-01 0.3922321066E-02 after 169 steps, step: 0.0004925360 D,D2,D3,E+,E-,E,RMS= -2.1137 -2.1137 -2.1137 -1045.54118337 -1045.54118337 -1045.54118231 0.147E-01 predicted gradient component= 0.1647322279E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113728699 0.1469951788E-01 0.4835633208E-02 after 170 steps, step: 0.0006680833 D,D2,D3,E+,E-,E,RMS= -2.1139 -2.1139 -2.1139 -1045.54118337 -1045.54118337 -1045.54118231 0.173E-01 predicted gradient component= 0.1659827831E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113871697 0.1726448687E-01 0.6764764711E-02 after 171 steps, step: 0.0009138966 D,D2,D3,E+,E-,E,RMS= -2.1139 -2.1139 -2.1139 -1045.54118337 -1045.54118337 -1045.54118231 0.410E-01 predicted gradient component= 0.1647322279E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113870401 0.4102022787E-01 0.6129522591E-04 after 172 steps, step: 0.0019933780 D,D2,D3,E+,E-,E,RMS= -2.1140 -2.1141 -2.1140 -1045.54118337 -1045.54118337 -1045.54118231 0.104E-01 predicted gradient component= 0.1595026333E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114070895 0.1035518727E-01 0.9483789412E-02 after 173 steps, step: 0.0004843038 D,D2,D3,E+,E-,E,RMS= -2.1141 -2.1141 -2.1141 -1045.54118337 -1045.54118337 -1045.54118231 0.858E-02 predicted gradient component= 0.1687112672E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114121433 0.8582611800E-02 0.2390481947E-02 after 174 steps, step: 0.0003320460 D,D2,D3,E+,E-,E,RMS= -2.1143 -2.1142 -2.1143 -1045.54118337 -1045.54118337 -1045.54118231 0.120E-01 predicted gradient component= 0.1750777301E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114220564 0.1197869514E-01 0.4688787235E-02 after 175 steps, step: 0.0010271202 D,D2,D3,E+,E-,E,RMS= -2.1143 -2.1143 -2.1143 -1045.54118337 -1045.54118337 -1045.54118231 0.297E-01 predicted gradient component= 0.1500666258E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114287557 0.2972542304E-01 0.3168587277E-02 after 176 steps, step: 0.0018304196 D,D2,D3,E+,E-,E,RMS= -2.1144 -2.1144 -2.1145 -1045.54118337 -1045.54118337 -1045.54118231 0.120E-01 predicted gradient component= 0.1808757588E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114401737 0.1197702227E-01 0.5400099818E-02 after 177 steps, step: 0.0008192434 D,D2,D3,E+,E-,E,RMS= -2.1144 -2.1145 -2.1144 -1045.54118337 -1045.54118337 -1045.54118231 0.863E-02 predicted gradient component= 0.1646185410E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114464012 0.8629017727E-02 0.2945206836E-02 after 178 steps, step: 0.0007146881 D,D2,D3,E+,E-,E,RMS= -2.1145 -2.1145 -2.1144 -1045.54118337 -1045.54118337 -1045.54118231 0.944E-02 predicted gradient component= 0.1763282853E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114514876 0.9442888300E-02 0.2405456716E-02 after 179 steps, step: 0.0008669236 D,D2,D3,E+,E-,E,RMS= -2.1144 -2.1144 -2.1144 -1045.54118337 -1045.54118337 -1045.54118231 0.421E-01 predicted gradient component= 0.1697344487E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114435308 0.4211786329E-01 0.3763092732E-02 after 180 steps, step: 0.0012710027 D,D2,D3,E+,E-,E,RMS= -2.1146 -2.1146 -2.1145 -1045.54118337 -1045.54118337 -1045.54118231 0.873E-02 predicted gradient component= 0.1682565198E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114587142 0.8734052730E-02 0.7180310582E-02 after 181 steps, step: 0.0002856033 D,D2,D3,E+,E-,E,RMS= -2.1146 -2.1146 -2.1145 -1045.54118337 -1045.54118337 -1045.54118231 0.569E-02 predicted gradient component= 0.1845137376E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114606096 0.5685694764E-02 0.8963464961E-03 after 182 steps, step: 0.0000965172 D,D2,D3,E+,E-,E,RMS= -2.1146 -2.1146 -2.1146 -1045.54118337 -1045.54118337 -1045.54118231 0.842E-02 predicted gradient component= 0.1945181793E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114646912 0.8419728950E-02 0.1930166467E-02 after 183 steps, step: 0.0003854042 D,D2,D3,E+,E-,E,RMS= -2.1146 -2.1147 -2.1145 -1045.54118337 -1045.54118337 -1045.54118231 0.102E-01 predicted gradient component= 0.1679154593E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114690106 0.1016728728E-01 0.2042528850E-02 after 184 steps, step: 0.0004120291 D,D2,D3,E+,E-,E,RMS= -2.1147 -2.1147 -2.1147 -1045.54118337 -1045.54118337 -1045.54118231 0.257E-01 predicted gradient component= 0.1551825335E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114737745 0.2566718784E-01 0.2252735094E-02 after 185 steps, step: 0.0012935091 D,D2,D3,E+,E-,E,RMS= -2.1148 -2.1148 -2.1148 -1045.54118337 -1045.54118337 -1045.54118231 0.732E-02 predicted gradient component= 0.1768967195E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114813824 0.7324763616E-02 0.3597411458E-02 after 186 steps, step: 0.0005627466 D,D2,D3,E+,E-,E,RMS= -2.1148 -2.1148 -2.1148 -1045.54118337 -1045.54118337 -1045.54118231 0.610E-02 predicted gradient component= 0.1800799510E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114836430 0.6098753282E-02 0.1068928213E-02 after 187 steps, step: 0.0001390323 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1149 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.133E-01 predicted gradient component= 0.1657554094E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114882507 0.1328805296E-01 0.2178723847E-02 after 188 steps, step: 0.0007096425 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1149 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.101E-01 predicted gradient component= 0.1959961082E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114910272 0.1013812449E-01 0.1312808478E-02 after 189 steps, step: 0.0006675177 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1149 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.516E-02 predicted gradient component= 0.1898570190E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114927746 0.5164318642E-02 0.8262503849E-03 after 190 steps, step: 0.0001194786 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1149 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.458E-02 predicted gradient component= 0.1696207619E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114943467 0.4580948951E-02 0.7432909635E-03 after 191 steps, step: 0.0003272619 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1150 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.614E-02 predicted gradient component= 0.1613216227E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114963271 0.6137017426E-02 0.9363732778E-03 after 192 steps, step: 0.0005476098 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1150 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.163E-01 predicted gradient component= 0.1829221219E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114970633 0.1626493288E-01 0.3481283261E-03 after 193 steps, step: 0.0011898101 D,D2,D3,E+,E-,E,RMS= -2.1150 -2.1150 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.489E-02 predicted gradient component= 0.1793978299E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115004813 0.4889280048E-02 0.1616052306E-02 after 194 steps, step: 0.0001145666 D,D2,D3,E+,E-,E,RMS= -2.1150 -2.1150 -2.1150 -1045.54118337 -1045.54118337 -1045.54118231 0.464E-02 predicted gradient component= 0.1847411113E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115019231 0.4641041911E-02 0.6817081442E-03 after 195 steps, step: 0.0001521438 D,D2,D3,E+,E-,E,RMS= -2.1150 -2.1150 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.653E-02 predicted gradient component= 0.1508624337E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115041122 0.6525713203E-02 0.1034994460E-02 after 196 steps, step: 0.0003788867 D,D2,D3,E+,E-,E,RMS= -2.1150 -2.1151 -2.1150 -1045.54118337 -1045.54118337 -1045.54118231 0.157E-01 predicted gradient component= 0.1512034942E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115071004 0.1571331793E-01 0.1412805299E-02 after 197 steps, step: 0.0009897400 D,D2,D3,E+,E-,E,RMS= -2.1151 -2.1151 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.867E-02 predicted gradient component= 0.1724629328E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115114956 0.8668050570E-02 0.2078020049E-02 after 198 steps, step: 0.0007737433 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1152 -2.1152 -1045.54118337 -1045.54118337 -1045.54118231 0.587E-02 predicted gradient component= 0.1942908057E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115153810 0.5869720116E-02 0.1836953662E-02 after 199 steps, step: 0.0008423931 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1152 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.827E-02 predicted gradient component= 0.1510898073E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115184430 0.8267611351E-02 0.1447610688E-02 after 200 steps, step: 0.0008663011 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1152 -2.1152 -1045.54118337 -1045.54118337 -1045.54118231 0.198E-01 predicted gradient component= 0.1625721779E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115210146 0.1979560315E-01 0.1215772741E-02 after 201 steps, step: 0.0014517514 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1153 -2.1152 -1045.54118337 -1045.54118337 -1045.54118231 0.918E-02 predicted gradient component= 0.1991793397E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115255258 0.9178191361E-02 0.2132663519E-02 after 202 steps, step: 0.0003019291 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1153 -2.1152 -1045.54118337 -1045.54118337 -1045.54118231 0.578E-02 predicted gradient component= 0.1793978299E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115291347 0.5778225315E-02 0.1706135721E-02 after 203 steps, step: 0.0005159120 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1153 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.584E-02 predicted gradient component= 0.1748503564E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115309607 0.5841168722E-02 0.8632130676E-03 after 204 steps, step: 0.0004666235 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1153 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.175E-01 predicted gradient component= 0.1732587407E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115317465 0.1754221499E-01 0.3714818242E-03 after 205 steps, step: 0.0007640188 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1153 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.554E-02 predicted gradient component= 0.1467697075E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115348363 0.5542490218E-02 0.1460684479E-02 after 206 steps, step: 0.0001955200 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1154 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.413E-02 predicted gradient component= 0.1820126272E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115358215 0.4125655986E-02 0.4657241905E-03 after 207 steps, step: 0.0001046836 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.552E-02 predicted gradient component= 0.1781472747E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115371642 0.5522426393E-02 0.6347029732E-03 after 208 steps, step: 0.0002723716 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.670E-02 predicted gradient component= 0.1845137376E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115391770 0.6699469373E-02 0.9515334656E-03 after 209 steps, step: 0.0004162355 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.143E-01 predicted gradient component= 0.1599573807E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115395238 0.1433431433E-01 0.1639521992E-03 after 210 steps, step: 0.0007694675 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.420E-02 predicted gradient component= 0.1814441930E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115417218 0.4197439301E-02 0.1039013329E-02 after 211 steps, step: 0.0001106140 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.356E-02 predicted gradient component= 0.1746229827E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115422855 0.3560404949E-02 0.2664981342E-03 after 212 steps, step: 0.0000553561 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.384E-02 predicted gradient component= 0.1581383913E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115433952 0.3839436036E-02 0.5245552586E-03 after 213 steps, step: 0.0002398881 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.816E-02 predicted gradient component= 0.1878106559E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115441150 0.8164126578E-02 0.3402540989E-03 after 214 steps, step: 0.0004643914 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.327E-02 predicted gradient component= 0.1688249540E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115450670 0.3271158261E-02 0.4500066946E-03 after 215 steps, step: 0.0002356123 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.283E-02 predicted gradient component= 0.1836042429E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115455681 0.2832094765E-02 0.2368705604E-03 after 216 steps, step: 0.0001933974 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.338E-02 predicted gradient component= 0.1844000508E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115461489 0.3375237237E-02 0.2745741936E-03 after 217 steps, step: 0.0003071081 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.103E-01 predicted gradient component= 0.1855369192E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115462362 0.1032671789E-01 0.4126450547E-04 after 218 steps, step: 0.0004932176 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.356E-02 predicted gradient component= 0.1872422217E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115472054 0.3563299059E-02 0.4581421406E-03 after 219 steps, step: 0.0000675066 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.248E-02 predicted gradient component= 0.1743956091E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115475743 0.2484752072E-02 0.1743703308E-03 after 220 steps, step: 0.0000702028 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.361E-02 predicted gradient component= 0.1680291462E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115480703 0.3611253852E-02 0.2344797612E-03 after 221 steps, step: 0.0001833389 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.402E-02 predicted gradient component= 0.1907665137E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115488051 0.4017473707E-02 0.3473371567E-03 after 222 steps, step: 0.0002963803 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.929E-02 predicted gradient component= 0.1726903065E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115492389 0.9294348838E-02 0.2050481668E-03 after 223 steps, step: 0.0005395252 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.320E-02 predicted gradient component= 0.1579110176E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115501080 0.3199831378E-02 0.4108582079E-03 after 224 steps, step: 0.0001908697 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.183E-02 predicted gradient component= 0.1689386409E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115503321 0.1826220380E-02 0.1059344472E-03 after 225 steps, step: 0.0000359244 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.235E-02 predicted gradient component= 0.1886064638E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115505746 0.2351594339E-02 0.1146243124E-03 after 226 steps, step: 0.0000804868 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.243E-02 predicted gradient component= 0.1726903065E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115509458 0.2433138335E-02 0.1754740411E-03 after 227 steps, step: 0.0001654955 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.712E-02 predicted gradient component= 0.1842863639E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115512030 0.7120270314E-02 0.1215523980E-03 after 228 steps, step: 0.0005178309 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.269E-02 predicted gradient component= 0.1828084351E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115516473 0.2691850360E-02 0.2100136110E-03 after 229 steps, step: 0.0000691085 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.129E-02 predicted gradient component= 0.1614353096E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115517597 0.1294023744E-02 0.5316240391E-04 after 230 steps, step: 0.0000245766 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.151E-02 predicted gradient component= 0.1621174306E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115518389 0.1510865041E-02 0.3743122042E-04 after 231 steps, step: 0.0000567440 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.206E-02 predicted gradient component= 0.1751914169E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115519910 0.2057127023E-02 0.7190581594E-04 after 232 steps, step: 0.0001231480 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.339E-02 predicted gradient component= 0.1697344487E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115522795 0.3386184832E-02 0.1363425211E-03 after 233 steps, step: 0.0002769027 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.362E-02 predicted gradient component= 0.1498392521E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115525275 0.3621448663E-02 0.1172439658E-03 after 234 steps, step: 0.0003929090 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.163E-02 predicted gradient component= 0.1746229827E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115527499 0.1627874200E-02 0.1050955925E-03 after 235 steps, step: 0.0000573355 D,D2,D3,E+,E-,E,RMS= -2.1156 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.172E-02 predicted gradient component= 0.1713260644E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115529039 0.1719350895E-02 0.7280019122E-04 after 236 steps, step: 0.0000658220 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.180E-02 predicted gradient component= 0.1480202627E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115530685 0.1799004388E-02 0.7782779134E-04 after 237 steps, step: 0.0001326344 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.436E-02 predicted gradient component= 0.1518856152E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115531541 0.4355600543E-02 0.4047797579E-04 after 238 steps, step: 0.0002872843 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.132E-02 predicted gradient component= 0.1641637937E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115533859 0.1321464542E-02 0.1095371566E-03 after 239 steps, step: 0.0000420813 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.116E-02 predicted gradient component= 0.1859916665E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115534693 0.1163771479E-02 0.3941744947E-04 after 240 steps, step: 0.0000505663 D,D2,D3,E+,E-,E,RMS= -2.1156 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.126E-02 predicted gradient component= 0.1709850039E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115535586 0.1256405455E-02 0.4222348527E-04 after 241 steps, step: 0.0001109534 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.345E-02 predicted gradient component= 0.1587068255E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115535604 0.3452885195E-02 0.8382618678E-06 after 242 steps, step: 0.0001747024 D,D2,D3,E+,E-,E,RMS= -2.1156 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.949E-03 predicted gradient component= 0.1678017725E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115536802 0.9488422283E-03 0.5665573870E-04 after 243 steps, step: 0.0000186343 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.774E-03 predicted gradient component= 0.1772377800E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115537114 0.7740841162E-03 0.1474834575E-04 after 244 steps, step: 0.0000191251 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.101E-02 predicted gradient component= 0.1803073246E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115537642 0.1010439516E-02 0.2496920687E-04 after 245 steps, step: 0.0000699607 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.176E-02 predicted gradient component= 0.1635953595E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115538326 0.1757099191E-02 0.3232639002E-04 after 246 steps, step: 0.0001167126 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.116E-02 predicted gradient component= 0.1772377800E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115539252 0.1163815241E-02 0.4377200880E-04 after 247 steps, step: 0.0001552503 D,D2,D3,E+,E-,E,RMS= -2.1156 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.102E-02 predicted gradient component= 0.1610942491E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115540172 0.1022788942E-02 0.4345342993E-04 after 248 steps, step: 0.0001373541 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.353E-02 predicted gradient component= 0.1679154593E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115540503 0.3530771502E-02 0.1568796071E-04 after 249 steps, step: 0.0003233940 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.724E-03 predicted gradient component= 0.1472244548E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115541780 0.7244761301E-03 0.6036030233E-04 after 250 steps, step: 0.0000354411 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.579E-03 predicted gradient component= 0.1705302566E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115541958 0.5789235492E-03 0.8380222587E-05 after 251 steps, step: 0.0000327649 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.825E-03 predicted gradient component= 0.1839453034E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115542363 0.8247948616E-03 0.1916112674E-04 after 252 steps, step: 0.0000429335 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.195E-02 predicted gradient component= 0.1876969691E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115542557 0.1952099672E-02 0.9154759549E-05 after 253 steps, step: 0.0001179867 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.673E-03 predicted gradient component= 0.1726903065E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115543034 0.6725999092E-03 0.2257016869E-04 after 254 steps, step: 0.0000457254 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.498E-03 predicted gradient component= 0.1710986908E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115543229 0.4976856657E-03 0.9195334481E-05 after 255 steps, step: 0.0000692593 xmylbfgs> Smallest eigenvalue converged in 255 steps. Eigenvalue= -2.1155432 RMS force= 0.0004977 % change= 0.91953E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001617240 beig> Overlap with previous vector= 8.5382822 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.217298E-06 -0.211554E+01 -0.102715E-06 0.110000E+00 0.292149E-05 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1045.541182 0.9753864281E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0000000000 mylbfgs> Final energy is -1045.5411823099698 bfgsts> RMS grad= 0.0000010 subspace grad= 0.0000010 unscaled EF step length= 0.0000001 Converged to TS (number of iterations): 1 DNEB run yielded 1 true transition state(s) time= 21.86 Energies: -1045.5411823099698 >>>>> Path run for ts 1 ... bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> projections of step onto directions of minima 1 and 2 are: 0.6317599864 -0.6253246909 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.211554E+01 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1045.54118230997 -1046.01912241035 -1038.62751738022 -0.477940100385013 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.91551689614 -1046.01912241100 -0.477940101031209 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.01912241061 -1045.26330391354 -0.477940100635806 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07348926807 -1046.01912241087 -0.532306958103391 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.03412918314 -1046.07348926808 -0.532306958113168 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07348926809 -1046.07441833542 -0.533236025447195 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07441833542 -1046.06281392415 -0.533236025454926 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07667582354 -1046.07441833543 -0.535493513567189 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07639819561 -1046.07667582355 -0.535493513577194 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07667582353 -1046.07622272555 -0.535493513563097 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07671395212 -1046.07667582354 -0.535531642151682 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07664764639 -1046.07671395211 -0.535531642138267 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07671395213 -1046.07672078642 -0.535538476450256 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07672078642 -1046.07671182886 -0.535538476454576 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07672127747 -1046.07672078643 -0.535538967497814 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07671966167 -1046.07672127747 -0.535538967501680 path> golden section + pushoff, energy, delta, step: -1046.07672127747 -0.535538967501680 0.675961490998671 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1046.076721 0.4569155589 after 0 steps energy increase: -1046.07672148050 to -1039.54056240006 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1046.161546 0.2616123430 after 1 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1046.190645 0.1384719260 after 2 steps, step: 0.51819E-02 mylbfgs> Energy and RMS force= -1046.203971 0.9107997876E-01 after 3 steps, step: 0.58853E-02 mylbfgs> Energy and RMS force= -1046.208306 0.7165790316E-01 after 4 steps, step: 0.30944E-02 mylbfgs> Energy and RMS force= -1046.210883 0.5349106255E-01 after 5 steps, step: 0.16409E-02 mylbfgs> Energy and RMS force= -1046.216475 0.5936753244E-01 after 6 steps, step: 0.55843E-02 mylbfgs> Energy and RMS force= -1046.221859 0.7477452860E-01 after 7 steps, step: 0.67480E-02 mylbfgs> Energy and RMS force= -1046.228639 0.1424510658 after 8 steps, step: 0.18048E-01 mylbfgs> Energy and RMS force= -1046.237404 0.8269038570E-01 after 9 steps, step: 0.83304E-02 mylbfgs> Energy and RMS force= -1046.244474 0.8136228699E-01 after 10 steps, step: 0.65067E-02 mylbfgs> Energy and RMS force= -1046.255996 0.1120691031 after 11 steps, step: 0.16030E-01 mylbfgs> Energy and RMS force= -1046.270492 0.1844688797 after 12 steps, step: 0.31657E-01 mylbfgs> Energy and RMS force= -1046.287981 0.1217552774 after 13 steps, step: 0.28110E-01 mylbfgs> Energy and RMS force= -1046.303679 0.7795996517E-01 after 14 steps, step: 0.23752E-01 mylbfgs> Energy and RMS force= -1046.310921 0.1090410766 after 15 steps, step: 0.15428E-01 mylbfgs> Energy and RMS force= -1046.315338 0.7158534579E-01 after 16 steps, step: 0.57820E-02 mylbfgs> Energy and RMS force= -1046.317791 0.4562030191E-01 after 17 steps, step: 0.16708E-02 mylbfgs> Energy and RMS force= -1046.320607 0.4295191421E-01 after 18 steps, step: 0.48776E-02 mylbfgs> Energy and RMS force= -1046.322574 0.5442807733E-01 after 19 steps, step: 0.54978E-02 mylbfgs> Energy and RMS force= -1046.325802 0.5246729081E-01 after 20 steps, step: 0.10580E-01 mylbfgs> Energy and RMS force= -1046.327760 0.9456721957E-01 after 21 steps, step: 0.10249E-01 mylbfgs> Energy and RMS force= -1046.330468 0.4409642282E-01 after 22 steps, step: 0.24347E-02 mylbfgs> Energy and RMS force= -1046.332380 0.3981740233E-01 after 23 steps, step: 0.29817E-02 mylbfgs> Energy and RMS force= -1046.334432 0.4500240548E-01 after 24 steps, step: 0.53729E-02 mylbfgs> Energy and RMS force= -1046.337976 0.5666846312E-01 after 25 steps, step: 0.12114E-01 energy increase: -1046.33797603293 to -1046.33660629564 decreasing step to 0.22782344E-02 mylbfgs> Energy and RMS force= -1046.338754 0.4738022231E-01 after 26 steps, step: 0.22782E-02 mylbfgs> Energy and RMS force= -1046.341891 0.3323361751E-01 after 27 steps, step: 0.14461E-01 mylbfgs> Energy and RMS force= -1046.343860 0.4317477412E-01 after 28 steps, step: 0.72116E-02 mylbfgs> Energy and RMS force= -1046.347631 0.5740502185E-01 after 29 steps, step: 0.19063E-01 mylbfgs> Energy and RMS force= -1046.350357 0.7004093139E-01 after 30 steps, step: 0.84229E-02 mylbfgs> Energy and RMS force= -1046.353191 0.5323470143E-01 after 31 steps, step: 0.55345E-02 mylbfgs> Energy and RMS force= -1046.357251 0.5575400971E-01 after 32 steps, step: 0.14318E-01 mylbfgs> Energy and RMS force= -1046.360081 0.5709258265E-01 after 33 steps, step: 0.13923E-01 mylbfgs> Energy and RMS force= -1046.363193 0.5216117428E-01 after 34 steps, step: 0.17227E-01 mylbfgs> Energy and RMS force= -1046.365895 0.8333550037E-01 after 35 steps, step: 0.25872E-01 mylbfgs> Energy and RMS force= -1046.368753 0.4356310803E-01 after 36 steps, step: 0.41686E-02 mylbfgs> Energy and RMS force= -1046.370727 0.4101900075E-01 after 37 steps, step: 0.31913E-02 mylbfgs> Energy and RMS force= -1046.372814 0.3696763562E-01 after 38 steps, step: 0.79075E-02 mylbfgs> Energy and RMS force= -1046.372969 0.9715649780E-01 after 39 steps, step: 0.13650E-01 mylbfgs> Energy and RMS force= -1046.375157 0.3027201540E-01 after 40 steps, step: 0.21942E-02 mylbfgs> Energy and RMS force= -1046.375854 0.2284766654E-01 after 41 steps, step: 0.29612E-02 mylbfgs> Energy and RMS force= -1046.376975 0.2904101623E-01 after 42 steps, step: 0.72575E-02 mylbfgs> Energy and RMS force= -1046.378194 0.3672350465E-01 after 43 steps, step: 0.72862E-02 mylbfgs> Energy and RMS force= -1046.379302 0.4475181077E-01 after 44 steps, step: 0.13421E-01 mylbfgs> Energy and RMS force= -1046.380381 0.2191876930E-01 after 45 steps, step: 0.23089E-02 mylbfgs> Energy and RMS force= -1046.381114 0.2564464827E-01 after 46 steps, step: 0.22669E-02 mylbfgs> Energy and RMS force= -1046.381957 0.2804302420E-01 after 47 steps, step: 0.39029E-02 energy increase: -1046.38195657516 to -1046.38129459626 decreasing step to 0.12208410E-02 mylbfgs> Energy and RMS force= -1046.382197 0.2536079168E-01 after 48 steps, step: 0.12208E-02 mylbfgs> Energy and RMS force= -1046.383294 0.2040161612E-01 after 49 steps, step: 0.10860E-01 mylbfgs> Energy and RMS force= -1046.384142 0.2314467401E-01 after 50 steps, step: 0.61429E-02 mylbfgs> Energy and RMS force= -1046.385343 0.4435524059E-01 after 51 steps, step: 0.19485E-01 mylbfgs> Energy and RMS force= -1046.386273 0.2562642026E-01 after 52 steps, step: 0.19967E-02 mylbfgs> Energy and RMS force= -1046.386673 0.2160022912E-01 after 53 steps, step: 0.36450E-02 mylbfgs> Energy and RMS force= -1046.387628 0.2529125790E-01 after 54 steps, step: 0.44157E-02 mylbfgs> Energy and RMS force= -1046.388453 0.4809363817E-01 after 55 steps, step: 0.10711E-01 mylbfgs> Energy and RMS force= -1046.389375 0.2558718303E-01 after 56 steps, step: 0.61519E-02 mylbfgs> Energy and RMS force= -1046.390112 0.1997827719E-01 after 57 steps, step: 0.10802E-01 mylbfgs> Energy and RMS force= -1046.390663 0.2211341438E-01 after 58 steps, step: 0.73888E-02 mylbfgs> Energy and RMS force= -1046.391220 0.5144957238E-01 after 59 steps, step: 0.15264E-01 mylbfgs> Energy and RMS force= -1046.392110 0.1970996146E-01 after 60 steps, step: 0.21840E-02 mylbfgs> Energy and RMS force= -1046.392500 0.1838655314E-01 after 61 steps, step: 0.31041E-02 mylbfgs> Energy and RMS force= -1046.393113 0.2085688265E-01 after 62 steps, step: 0.31988E-02 mylbfgs> Energy and RMS force= -1046.393612 0.5019394087E-01 after 63 steps, step: 0.80619E-02 mylbfgs> Energy and RMS force= -1046.394360 0.1886892418E-01 after 64 steps, step: 0.52157E-02 mylbfgs> Energy and RMS force= -1046.394696 0.1442804560E-01 after 65 steps, step: 0.46121E-02 mylbfgs> Energy and RMS force= -1046.395078 0.1652019457E-01 after 66 steps, step: 0.54713E-02 mylbfgs> Energy and RMS force= -1046.395553 0.2509473537E-01 after 67 steps, step: 0.61306E-02 mylbfgs> Energy and RMS force= -1046.396021 0.2253510124E-01 after 68 steps, step: 0.79541E-02 mylbfgs> Energy and RMS force= -1046.396384 0.1517715330E-01 after 69 steps, step: 0.15940E-02 mylbfgs> Energy and RMS force= -1046.396796 0.1848588992E-01 after 70 steps, step: 0.23319E-02 mylbfgs> Energy and RMS force= -1046.397216 0.2444448218E-01 after 71 steps, step: 0.41650E-02 mylbfgs> Energy and RMS force= -1046.397863 0.2131245524E-01 after 72 steps, step: 0.10139E-01 mylbfgs> Energy and RMS force= -1046.398275 0.2025477057E-01 after 73 steps, step: 0.80699E-02 mylbfgs> Energy and RMS force= -1046.398546 0.1419720015E-01 after 74 steps, step: 0.29724E-02 mylbfgs> Energy and RMS force= -1046.398746 0.1365033543E-01 after 75 steps, step: 0.16439E-02 mylbfgs> Energy and RMS force= -1046.398959 0.1402510295E-01 after 76 steps, step: 0.18363E-02 mylbfgs> Energy and RMS force= -1046.399212 0.1483137830E-01 after 77 steps, step: 0.33793E-02 mylbfgs> Energy and RMS force= -1046.399402 0.1540578166E-01 after 78 steps, step: 0.34598E-02 mylbfgs> Energy and RMS force= -1046.399557 0.1099952402E-01 after 79 steps, step: 0.20654E-02 mylbfgs> Energy and RMS force= -1046.399768 0.1075714934E-01 after 80 steps, step: 0.41212E-02 mylbfgs> Energy and RMS force= -1046.399905 0.1850352617E-01 after 81 steps, step: 0.38365E-02 mylbfgs> Energy and RMS force= -1046.400065 0.1170816183E-01 after 82 steps, step: 0.20356E-02 mylbfgs> Energy and RMS force= -1046.400244 0.1024783932E-01 after 83 steps, step: 0.23938E-02 mylbfgs> Energy and RMS force= -1046.400386 0.1356435107E-01 after 84 steps, step: 0.22093E-02 mylbfgs> Energy and RMS force= -1046.400596 0.1331208197E-01 after 85 steps, step: 0.35950E-02 mylbfgs> Energy and RMS force= -1046.400812 0.1322801172E-01 after 86 steps, step: 0.34751E-02 mylbfgs> Energy and RMS force= -1046.401021 0.1234948994E-01 after 87 steps, step: 0.40414E-02 mylbfgs> Energy and RMS force= -1046.401173 0.1307859445E-01 after 88 steps, step: 0.31253E-02 mylbfgs> Energy and RMS force= -1046.401324 0.1118842264E-01 after 89 steps, step: 0.29896E-02 mylbfgs> Energy and RMS force= -1046.401503 0.1141000125E-01 after 90 steps, step: 0.35230E-02 mylbfgs> Energy and RMS force= -1046.401680 0.1669269639E-01 after 91 steps, step: 0.48593E-02 mylbfgs> Energy and RMS force= -1046.401862 0.1144485151E-01 after 92 steps, step: 0.29972E-02 mylbfgs> Energy and RMS force= -1046.402049 0.1113593070E-01 after 93 steps, step: 0.30544E-02 mylbfgs> Energy and RMS force= -1046.402247 0.1626495090E-01 after 94 steps, step: 0.40189E-02 mylbfgs> Energy and RMS force= -1046.402455 0.1657798391E-01 after 95 steps, step: 0.50414E-02 mylbfgs> Energy and RMS force= -1046.402654 0.1196662799E-01 after 96 steps, step: 0.29274E-02 mylbfgs> Energy and RMS force= -1046.402898 0.1280252082E-01 after 97 steps, step: 0.45641E-02 mylbfgs> Energy and RMS force= -1046.403134 0.1754753139E-01 after 98 steps, step: 0.53988E-02 mylbfgs> Energy and RMS force= -1046.403429 0.1546904100E-01 after 99 steps, step: 0.81901E-02 mylbfgs> Energy and RMS force= -1046.403662 0.1341894317E-01 after 100 steps, step: 0.49373E-02 mylbfgs> Energy and RMS force= -1046.403872 0.1325109050E-01 after 101 steps, step: 0.38963E-02 mylbfgs> Energy and RMS force= -1046.404046 0.1617558334E-01 after 102 steps, step: 0.35738E-02 mylbfgs> Energy and RMS force= -1046.404233 0.1120569985E-01 after 103 steps, step: 0.32727E-02 mylbfgs> Energy and RMS force= -1046.404419 0.1053726593E-01 after 104 steps, step: 0.40804E-02 mylbfgs> Energy and RMS force= -1046.404610 0.1501909255E-01 after 105 steps, step: 0.51711E-02 mylbfgs> Energy and RMS force= -1046.404810 0.1533064933E-01 after 106 steps, step: 0.60656E-02 mylbfgs> Energy and RMS force= -1046.404994 0.1126576067E-01 after 107 steps, step: 0.32418E-02 mylbfgs> Energy and RMS force= -1046.405196 0.1264322024E-01 after 108 steps, step: 0.39088E-02 mylbfgs> Energy and RMS force= -1046.405343 0.1653051521E-01 after 109 steps, step: 0.33929E-02 mylbfgs> Energy and RMS force= -1046.405521 0.1227053256E-01 after 110 steps, step: 0.35733E-02 mylbfgs> Energy and RMS force= -1046.405757 0.1213461892E-01 after 111 steps, step: 0.72513E-02 mylbfgs> Energy and RMS force= -1046.405887 0.1533013768E-01 after 112 steps, step: 0.47591E-02 mylbfgs> Energy and RMS force= -1046.406014 0.1138513971E-01 after 113 steps, step: 0.17454E-02 mylbfgs> Energy and RMS force= -1046.406248 0.1065203418E-01 after 114 steps, step: 0.47091E-02 mylbfgs> Energy and RMS force= -1046.406390 0.1794990033E-01 after 115 steps, step: 0.41488E-02 mylbfgs> Energy and RMS force= -1046.406583 0.1436453594E-01 after 116 steps, step: 0.40635E-02 mylbfgs> Energy and RMS force= -1046.406889 0.1703155269E-01 after 117 steps, step: 0.10178E-01 mylbfgs> Energy and RMS force= -1046.407060 0.1698508025E-01 after 118 steps, step: 0.55825E-02 mylbfgs> Energy and RMS force= -1046.407190 0.1175311282E-01 after 119 steps, step: 0.87404E-03 mylbfgs> Energy and RMS force= -1046.407454 0.1145185012E-01 after 120 steps, step: 0.45768E-02 mylbfgs> Energy and RMS force= -1046.407619 0.1609410294E-01 after 121 steps, step: 0.52718E-02 mylbfgs> Energy and RMS force= -1046.407856 0.1327053518E-01 after 122 steps, step: 0.85317E-02 mylbfgs> Energy and RMS force= -1046.408061 0.1764623343E-01 after 123 steps, step: 0.78719E-02 mylbfgs> Energy and RMS force= -1046.408277 0.1192427876E-01 after 124 steps, step: 0.53417E-02 mylbfgs> Energy and RMS force= -1046.408464 0.1188929148E-01 after 125 steps, step: 0.26975E-02 mylbfgs> Energy and RMS force= -1046.408703 0.1861523861E-01 after 126 steps, step: 0.57337E-02 mylbfgs> Energy and RMS force= -1046.408926 0.1602381100E-01 after 127 steps, step: 0.70089E-02 mylbfgs> Energy and RMS force= -1046.409100 0.1134014052E-01 after 128 steps, step: 0.37418E-02 mylbfgs> Energy and RMS force= -1046.409301 0.1099963990E-01 after 129 steps, step: 0.66251E-02 mylbfgs> Energy and RMS force= -1046.409437 0.1537721920E-01 after 130 steps, step: 0.52064E-02 mylbfgs> Energy and RMS force= -1046.409593 0.1018488611E-01 after 131 steps, step: 0.47682E-02 mylbfgs> Energy and RMS force= -1046.409750 0.1091795707E-01 after 132 steps, step: 0.45942E-02 mylbfgs> Energy and RMS force= -1046.409893 0.1351015876E-01 after 133 steps, step: 0.39412E-02 mylbfgs> Energy and RMS force= -1046.410079 0.1312032004E-01 after 134 steps, step: 0.46692E-02 mylbfgs> Energy and RMS force= -1046.410261 0.2249553063E-01 after 135 steps, step: 0.91469E-02 mylbfgs> Energy and RMS force= -1046.410466 0.1104507152E-01 after 136 steps, step: 0.23717E-02 mylbfgs> Energy and RMS force= -1046.410589 0.1122389797E-01 after 137 steps, step: 0.17190E-02 mylbfgs> Energy and RMS force= -1046.410811 0.1268497516E-01 after 138 steps, step: 0.58286E-02 mylbfgs> Energy and RMS force= -1046.410876 0.3400074032E-01 after 139 steps, step: 0.11120E-01 mylbfgs> Energy and RMS force= -1046.411169 0.1224740713E-01 after 140 steps, step: 0.25871E-02 mylbfgs> Energy and RMS force= -1046.411298 0.8787235056E-02 after 141 steps, step: 0.27329E-02 mylbfgs> Energy and RMS force= -1046.411461 0.1175673890E-01 after 142 steps, step: 0.54656E-02 mylbfgs> Energy and RMS force= -1046.411670 0.1573874126E-01 after 143 steps, step: 0.72950E-02 mylbfgs> Energy and RMS force= -1046.411856 0.1977189191E-01 after 144 steps, step: 0.13511E-01 mylbfgs> Energy and RMS force= -1046.412050 0.8819678657E-02 after 145 steps, step: 0.82769E-03 mylbfgs> Energy and RMS force= -1046.412170 0.9895624898E-02 after 146 steps, step: 0.95901E-03 mylbfgs> Energy and RMS force= -1046.412291 0.1044604574E-01 after 147 steps, step: 0.27971E-02 mylbfgs> Energy and RMS force= -1046.412207 0.3877674111E-01 after 148 steps, step: 0.97818E-02 mylbfgs> Energy and RMS force= -1046.412526 0.8805639794E-02 after 149 steps, step: 0.80546E-03 mylbfgs> Energy and RMS force= -1046.412583 0.6974790234E-02 after 150 steps, step: 0.14785E-02 mylbfgs> Energy and RMS force= -1046.412707 0.9454120672E-02 after 151 steps, step: 0.50640E-02 mylbfgs> Energy and RMS force= -1046.412850 0.1009805154E-01 after 152 steps, step: 0.50512E-02 energy increase: -1046.41284972835 to -1046.41260638564 decreasing step to 0.11456208E-02 mylbfgs> Energy and RMS force= -1046.412887 0.9913628953E-02 after 153 steps, step: 0.11456E-02 mylbfgs> Energy and RMS force= -1046.413061 0.7965197515E-02 after 154 steps, step: 0.70265E-02 mylbfgs> Energy and RMS force= -1046.413201 0.1001380516E-01 after 155 steps, step: 0.45928E-02 mylbfgs> Energy and RMS force= -1046.413362 0.1390955590E-01 after 156 steps, step: 0.94388E-02 mylbfgs> Energy and RMS force= -1046.413470 0.7842952851E-02 after 157 steps, step: 0.10521E-02 mylbfgs> Energy and RMS force= -1046.413538 0.7972606155E-02 after 158 steps, step: 0.86264E-03 mylbfgs> Energy and RMS force= -1046.413661 0.1083890911E-01 after 159 steps, step: 0.31585E-02 mylbfgs> Energy and RMS force= -1046.413701 0.1908709609E-01 after 160 steps, step: 0.71705E-02 mylbfgs> Energy and RMS force= -1046.413816 0.6709174739E-02 after 161 steps, step: 0.13154E-02 mylbfgs> Energy and RMS force= -1046.413863 0.5958290772E-02 after 162 steps, step: 0.20704E-02 mylbfgs> Energy and RMS force= -1046.413939 0.8295293276E-02 after 163 steps, step: 0.40405E-02 mylbfgs> Energy and RMS force= -1046.414010 0.1831543026E-01 after 164 steps, step: 0.59966E-02 mylbfgs> Energy and RMS force= -1046.414119 0.8591905275E-02 after 165 steps, step: 0.23720E-02 mylbfgs> Energy and RMS force= -1046.414194 0.6741297393E-02 after 166 steps, step: 0.12762E-02 mylbfgs> Energy and RMS force= -1046.414266 0.7821516615E-02 after 167 steps, step: 0.16692E-02 mylbfgs> Energy and RMS force= -1046.414389 0.8946958148E-02 after 168 steps, step: 0.42833E-02 energy increase: -1046.41438875504 to -1046.41425700478 decreasing step to 0.97358562E-03 mylbfgs> Energy and RMS force= -1046.414419 0.8291567024E-02 after 169 steps, step: 0.97359E-03 mylbfgs> Energy and RMS force= -1046.414563 0.7336609005E-02 after 170 steps, step: 0.74392E-02 mylbfgs> Energy and RMS force= -1046.414666 0.1357311433E-01 after 171 steps, step: 0.51941E-02 mylbfgs> Energy and RMS force= -1046.414810 0.6847975436E-02 after 172 steps, step: 0.59690E-02 mylbfgs> Energy and RMS force= -1046.414895 0.6629850885E-02 after 173 steps, step: 0.22244E-02 mylbfgs> Energy and RMS force= -1046.414969 0.1164867376E-01 after 174 steps, step: 0.35544E-02 mylbfgs> Energy and RMS force= -1046.415062 0.7636866856E-02 after 175 steps, step: 0.20877E-02 mylbfgs> Energy and RMS force= -1046.415169 0.7536633292E-02 after 176 steps, step: 0.40056E-02 mylbfgs> Energy and RMS force= -1046.415259 0.1201093951E-01 after 177 steps, step: 0.54917E-02 mylbfgs> Energy and RMS force= -1046.415364 0.9533675121E-02 after 178 steps, step: 0.65486E-02 mylbfgs> Energy and RMS force= -1046.415466 0.7709031130E-02 after 179 steps, step: 0.36257E-02 mylbfgs> Energy and RMS force= -1046.415586 0.8266414952E-02 after 180 steps, step: 0.40662E-02 mylbfgs> Energy and RMS force= -1046.415673 0.1613537865E-01 after 181 steps, step: 0.48872E-02 mylbfgs> Energy and RMS force= -1046.415787 0.8536790918E-02 after 182 steps, step: 0.22411E-02 mylbfgs> Energy and RMS force= -1046.415885 0.6871868972E-02 after 183 steps, step: 0.37680E-02 mylbfgs> Energy and RMS force= -1046.415949 0.9167723995E-02 after 184 steps, step: 0.37468E-02 mylbfgs> Energy and RMS force= -1046.416047 0.9190865564E-02 after 185 steps, step: 0.66256E-02 mylbfgs> Energy and RMS force= -1046.416147 0.8446660333E-02 after 186 steps, step: 0.46754E-02 mylbfgs> Energy and RMS force= -1046.416254 0.8043828984E-02 after 187 steps, step: 0.47435E-02 mylbfgs> Energy and RMS force= -1046.416329 0.9741932751E-02 after 188 steps, step: 0.25075E-02 mylbfgs> Energy and RMS force= -1046.416395 0.7698904554E-02 after 189 steps, step: 0.16462E-02 mylbfgs> Energy and RMS force= -1046.416461 0.6402523039E-02 after 190 steps, step: 0.18398E-02 mylbfgs> Energy and RMS force= -1046.416538 0.8039744053E-02 after 191 steps, step: 0.37587E-02 mylbfgs> Energy and RMS force= -1046.416612 0.1394076231E-01 after 192 steps, step: 0.71712E-02 mylbfgs> Energy and RMS force= -1046.416701 0.7228453541E-02 after 193 steps, step: 0.27859E-02 mylbfgs> Energy and RMS force= -1046.416774 0.6799961746E-02 after 194 steps, step: 0.26489E-02 mylbfgs> Energy and RMS force= -1046.416841 0.7948443990E-02 after 195 steps, step: 0.27294E-02 mylbfgs> Energy and RMS force= -1046.416878 0.2223495247E-01 after 196 steps, step: 0.74026E-02 mylbfgs> Energy and RMS force= -1046.417009 0.7894770938E-02 after 197 steps, step: 0.90981E-03 mylbfgs> Energy and RMS force= -1046.417070 0.6809988201E-02 after 198 steps, step: 0.11744E-02 mylbfgs> Energy and RMS force= -1046.417157 0.8867962435E-02 after 199 steps, step: 0.37199E-02 mylbfgs> Energy and RMS force= -1046.417289 0.9820412995E-02 after 200 steps, step: 0.62646E-02 energy increase: -1046.41728886536 to -1046.41718586805 decreasing step to 0.14958380E-02 mylbfgs> Energy and RMS force= -1046.417321 0.9090260756E-02 after 201 steps, step: 0.14958E-02 mylbfgs> Energy and RMS force= -1046.417470 0.6870423224E-02 after 202 steps, step: 0.10261E-01 mylbfgs> Energy and RMS force= -1046.417584 0.7360804627E-02 after 203 steps, step: 0.55495E-02 mylbfgs> Energy and RMS force= -1046.417653 0.2253075316E-01 after 204 steps, step: 0.14752E-01 mylbfgs> Energy and RMS force= -1046.417802 0.7566500614E-02 after 205 steps, step: 0.32794E-02 mylbfgs> Energy and RMS force= -1046.417833 0.6077504731E-02 after 206 steps, step: 0.20442E-02 mylbfgs> Energy and RMS force= -1046.417927 0.7001335412E-02 after 207 steps, step: 0.12648E-02 mylbfgs> Energy and RMS force= -1046.417980 0.1692820746E-01 after 208 steps, step: 0.80483E-02 mylbfgs> Energy and RMS force= -1046.418062 0.7284502920E-02 after 209 steps, step: 0.26090E-02 mylbfgs> Energy and RMS force= -1046.418112 0.5738264765E-02 after 210 steps, step: 0.51231E-02 mylbfgs> Energy and RMS force= -1046.418167 0.7277022622E-02 after 211 steps, step: 0.53947E-02 mylbfgs> Energy and RMS force= -1046.418282 0.9651961492E-02 after 212 steps, step: 0.73865E-02 mylbfgs> Energy and RMS force= -1046.418193 0.3336276186E-01 after 213 steps, step: 0.13732E-01 mylbfgs> Energy and RMS force= -1046.418443 0.7620824513E-02 after 214 steps, step: 0.58283E-02 mylbfgs> Energy and RMS force= -1046.418485 0.5826784620E-02 after 215 steps, step: 0.22732E-02 mylbfgs> Energy and RMS force= -1046.418571 0.7738900222E-02 after 216 steps, step: 0.18382E-02 mylbfgs> Energy and RMS force= -1046.418678 0.9307299245E-02 after 217 steps, step: 0.38617E-02 mylbfgs> Energy and RMS force= -1046.418641 0.3353800317E-01 after 218 steps, step: 0.17185E-01 mylbfgs> Energy and RMS force= -1046.418917 0.8419695087E-02 after 219 steps, step: 0.15555E-02 mylbfgs> Energy and RMS force= -1046.418974 0.5965281507E-02 after 220 steps, step: 0.33536E-02 mylbfgs> Energy and RMS force= -1046.419063 0.7642658773E-02 after 221 steps, step: 0.77198E-02 mylbfgs> Energy and RMS force= -1046.419171 0.9906729503E-02 after 222 steps, step: 0.60720E-02 mylbfgs> Energy and RMS force= -1046.419243 0.2201387705E-01 after 223 steps, step: 0.16390E-01 mylbfgs> Energy and RMS force= -1046.419407 0.7720557217E-02 after 224 steps, step: 0.30698E-02 mylbfgs> Energy and RMS force= -1046.419466 0.7133209186E-02 after 225 steps, step: 0.29335E-02 mylbfgs> Energy and RMS force= -1046.419557 0.8372338771E-02 after 226 steps, step: 0.23835E-02 mylbfgs> Energy and RMS force= -1046.419602 0.2022305852E-01 after 227 steps, step: 0.67743E-02 mylbfgs> Energy and RMS force= -1046.419718 0.7413740299E-02 after 228 steps, step: 0.49901E-02 mylbfgs> Energy and RMS force= -1046.419773 0.5743800493E-02 after 229 steps, step: 0.56778E-02 mylbfgs> Energy and RMS force= -1046.419841 0.7700003795E-02 after 230 steps, step: 0.68328E-02 mylbfgs> Energy and RMS force= -1046.419947 0.8898614356E-02 after 231 steps, step: 0.69476E-02 energy increase: -1046.41994716209 to -1046.41984160299 decreasing step to 0.10459533E-02 mylbfgs> Energy and RMS force= -1046.419973 0.8096117762E-02 after 232 steps, step: 0.10460E-02 mylbfgs> Energy and RMS force= -1046.420082 0.5929099470E-02 after 233 steps, step: 0.49276E-02 mylbfgs> Energy and RMS force= -1046.420150 0.1077347489E-01 after 234 steps, step: 0.38761E-02 mylbfgs> Energy and RMS force= -1046.420254 0.6878899902E-02 after 235 steps, step: 0.36816E-02 mylbfgs> Energy and RMS force= -1046.420333 0.7357900518E-02 after 236 steps, step: 0.29408E-02 mylbfgs> Energy and RMS force= -1046.420360 0.1428463678E-01 after 237 steps, step: 0.59576E-02 mylbfgs> Energy and RMS force= -1046.420431 0.5568149653E-02 after 238 steps, step: 0.78987E-03 mylbfgs> Energy and RMS force= -1046.420472 0.5261981571E-02 after 239 steps, step: 0.22072E-02 mylbfgs> Energy and RMS force= -1046.420528 0.6692788919E-02 after 240 steps, step: 0.40353E-02 mylbfgs> Energy and RMS force= -1046.420625 0.7796834552E-02 after 241 steps, step: 0.55969E-02 mylbfgs> Energy and RMS force= -1046.420543 0.2973047092E-01 after 242 steps, step: 0.16361E-01 mylbfgs> Energy and RMS force= -1046.420789 0.6206399657E-02 after 243 steps, step: 0.47722E-02 mylbfgs> Energy and RMS force= -1046.420826 0.4756456992E-02 after 244 steps, step: 0.87727E-03 mylbfgs> Energy and RMS force= -1046.420898 0.6595890864E-02 after 245 steps, step: 0.25684E-02 mylbfgs> Energy and RMS force= -1046.420938 0.1468924048E-01 after 246 steps, step: 0.45643E-02 mylbfgs> Energy and RMS force= -1046.421009 0.6916820830E-02 after 247 steps, step: 0.31836E-02 mylbfgs> Energy and RMS force= -1046.421066 0.5091512463E-02 after 248 steps, step: 0.49021E-02 mylbfgs> Energy and RMS force= -1046.421108 0.6057766531E-02 after 249 steps, step: 0.38465E-02 mylbfgs> Energy and RMS force= -1046.421191 0.7825829146E-02 after 250 steps, step: 0.58812E-02 mylbfgs> Energy and RMS force= -1046.421147 0.2199514128E-01 after 251 steps, step: 0.95496E-02 mylbfgs> Energy and RMS force= -1046.421283 0.4614562780E-02 after 252 steps, step: 0.39772E-02 mylbfgs> Energy and RMS force= -1046.421301 0.3913293927E-02 after 253 steps, step: 0.99498E-03 mylbfgs> Energy and RMS force= -1046.421346 0.5271256309E-02 after 254 steps, step: 0.82558E-03 mylbfgs> Energy and RMS force= -1046.421404 0.7181225767E-02 after 255 steps, step: 0.29375E-02 mylbfgs> Energy and RMS force= -1046.421410 0.1716706261E-01 after 256 steps, step: 0.85773E-02 mylbfgs> Energy and RMS force= -1046.421500 0.4878131596E-02 after 257 steps, step: 0.12297E-02 mylbfgs> Energy and RMS force= -1046.421523 0.4049366813E-02 after 258 steps, step: 0.18358E-02 mylbfgs> Energy and RMS force= -1046.421558 0.5197699681E-02 after 259 steps, step: 0.34301E-02 mylbfgs> Energy and RMS force= -1046.421614 0.6470690098E-02 after 260 steps, step: 0.43298E-02 mylbfgs> Energy and RMS force= -1046.421609 0.1962906853E-01 after 261 steps, step: 0.87739E-02 mylbfgs> Energy and RMS force= -1046.421719 0.5700764652E-02 after 262 steps, step: 0.12909E-02 mylbfgs> Energy and RMS force= -1046.421749 0.4267354921E-02 after 263 steps, step: 0.10743E-02 mylbfgs> Energy and RMS force= -1046.421797 0.5838495730E-02 after 264 steps, step: 0.13756E-02 mylbfgs> Energy and RMS force= -1046.421855 0.7479356894E-02 after 265 steps, step: 0.35062E-02 mylbfgs> Energy and RMS force= -1046.421899 0.1229341978E-01 after 266 steps, step: 0.94175E-02 mylbfgs> Energy and RMS force= -1046.421967 0.4794466780E-02 after 267 steps, step: 0.20683E-02 mylbfgs> Energy and RMS force= -1046.422000 0.5057838676E-02 after 268 steps, step: 0.22901E-02 mylbfgs> Energy and RMS force= -1046.422041 0.6207184683E-02 after 269 steps, step: 0.31486E-02 mylbfgs> Energy and RMS force= -1046.422113 0.9599905188E-02 after 270 steps, step: 0.58842E-02 mylbfgs> Energy and RMS force= -1046.422165 0.9839454244E-02 after 271 steps, step: 0.79672E-02 mylbfgs> Energy and RMS force= -1046.422217 0.4551118841E-02 after 272 steps, step: 0.13531E-02 mylbfgs> Energy and RMS force= -1046.422254 0.4980722153E-02 after 273 steps, step: 0.12846E-02 mylbfgs> Energy and RMS force= -1046.422288 0.6073931906E-02 after 274 steps, step: 0.17086E-02 mylbfgs> Energy and RMS force= -1046.422330 0.1342437854E-01 after 275 steps, step: 0.65926E-02 mylbfgs> Energy and RMS force= -1046.422398 0.5277342039E-02 after 276 steps, step: 0.35742E-02 mylbfgs> Energy and RMS force= -1046.422428 0.4668391620E-02 after 277 steps, step: 0.24867E-02 mylbfgs> Energy and RMS force= -1046.422469 0.5817532548E-02 after 278 steps, step: 0.38475E-02 mylbfgs> Energy and RMS force= -1046.422519 0.9143865451E-02 after 279 steps, step: 0.51461E-02 mylbfgs> Energy and RMS force= -1046.422577 0.5792651211E-02 after 280 steps, step: 0.39996E-02 mylbfgs> Energy and RMS force= -1046.422630 0.4678117514E-02 after 281 steps, step: 0.23712E-02 mylbfgs> Energy and RMS force= -1046.422685 0.7855283829E-02 after 282 steps, step: 0.34594E-02 mylbfgs> Energy and RMS force= -1046.422733 0.8222694797E-02 after 283 steps, step: 0.32796E-02 mylbfgs> Energy and RMS force= -1046.422778 0.5856508349E-02 after 284 steps, step: 0.25643E-02 mylbfgs> Energy and RMS force= -1046.422835 0.5920976290E-02 after 285 steps, step: 0.67760E-02 mylbfgs> Energy and RMS force= -1046.422865 0.5999145377E-02 after 286 steps, step: 0.22420E-02 mylbfgs> Energy and RMS force= -1046.422904 0.6143013972E-02 after 287 steps, step: 0.26177E-02 mylbfgs> Energy and RMS force= -1046.422961 0.9782933000E-02 after 288 steps, step: 0.56170E-02 mylbfgs> Energy and RMS force= -1046.423006 0.6764033327E-02 after 289 steps, step: 0.35759E-02 mylbfgs> Energy and RMS force= -1046.423037 0.5106489109E-02 after 290 steps, step: 0.45842E-03 mylbfgs> Energy and RMS force= -1046.423100 0.5445432607E-02 after 291 steps, step: 0.23767E-02 mylbfgs> Energy and RMS force= -1046.423135 0.8968215211E-02 after 292 steps, step: 0.44633E-02 mylbfgs> Energy and RMS force= -1046.423178 0.6039361788E-02 after 293 steps, step: 0.36237E-02 mylbfgs> Energy and RMS force= -1046.423244 0.5099743300E-02 after 294 steps, step: 0.72450E-02 mylbfgs> Energy and RMS force= -1046.423280 0.5851501638E-02 after 295 steps, step: 0.34413E-02 mylbfgs> Energy and RMS force= -1046.423323 0.7430879703E-02 after 296 steps, step: 0.48295E-02 mylbfgs> Energy and RMS force= -1046.423363 0.4919208681E-02 after 297 steps, step: 0.83972E-03 mylbfgs> Energy and RMS force= -1046.423397 0.5225305059E-02 after 298 steps, step: 0.70218E-03 mylbfgs> Energy and RMS force= -1046.423440 0.6818543601E-02 after 299 steps, step: 0.21279E-02 mylbfgs> Energy and RMS force= -1046.423466 0.1116624222E-01 after 300 steps, step: 0.58891E-02 mylbfgs> Energy and RMS force= -1046.423508 0.4816037310E-02 after 301 steps, step: 0.19675E-02 mylbfgs> Energy and RMS force= -1046.423538 0.4421086527E-02 after 302 steps, step: 0.35297E-02 mylbfgs> Energy and RMS force= -1046.423565 0.5611499938E-02 after 303 steps, step: 0.32424E-02 mylbfgs> Energy and RMS force= -1046.423622 0.5879787038E-02 after 304 steps, step: 0.46056E-02 mylbfgs> Energy and RMS force= -1046.423692 0.1120672123E-01 after 305 steps, step: 0.78478E-02 mylbfgs> Energy and RMS force= -1046.423762 0.5450616053E-02 after 306 steps, step: 0.67954E-02 mylbfgs> Energy and RMS force= -1046.423799 0.3785025037E-02 after 307 steps, step: 0.10997E-02 mylbfgs> Energy and RMS force= -1046.423844 0.5642878737E-02 after 308 steps, step: 0.12588E-02 mylbfgs> Energy and RMS force= -1046.423883 0.8604120613E-02 after 309 steps, step: 0.36612E-02 mylbfgs> Energy and RMS force= -1046.423930 0.6250912007E-02 after 310 steps, step: 0.36735E-02 mylbfgs> Energy and RMS force= -1046.424000 0.6521480726E-02 after 311 steps, step: 0.10858E-01 mylbfgs> Energy and RMS force= -1046.424028 0.6667005083E-02 after 312 steps, step: 0.40633E-02 mylbfgs> Energy and RMS force= -1046.424053 0.5268589113E-02 after 313 steps, step: 0.37470E-03 mylbfgs> Energy and RMS force= -1046.424145 0.5916627453E-02 after 314 steps, step: 0.46367E-02 mylbfgs> Energy and RMS force= -1046.424171 0.9656301869E-02 after 315 steps, step: 0.42818E-02 mylbfgs> Energy and RMS force= -1046.424204 0.6176988431E-02 after 316 steps, step: 0.12118E-02 mylbfgs> Energy and RMS force= -1046.424279 0.4660775533E-02 after 317 steps, step: 0.66780E-02 mylbfgs> Energy and RMS force= -1046.424314 0.5209140867E-02 after 318 steps, step: 0.39651E-02 mylbfgs> Energy and RMS force= -1046.424412 0.8770160132E-02 after 319 steps, step: 0.10055E-01 mylbfgs> Energy and RMS force= -1046.424397 0.1653640315E-01 after 320 steps, step: 0.11704E-01 mylbfgs> Energy and RMS force= -1046.424499 0.4197496005E-02 after 321 steps, step: 0.47526E-02 mylbfgs> Energy and RMS force= -1046.424516 0.3559525695E-02 after 322 steps, step: 0.58057E-03 mylbfgs> Energy and RMS force= -1046.424563 0.5424913365E-02 after 323 steps, step: 0.15613E-02 mylbfgs> Energy and RMS force= -1046.424609 0.8430096238E-02 after 324 steps, step: 0.49895E-02 mylbfgs> Energy and RMS force= -1046.424662 0.5678706447E-02 after 325 steps, step: 0.61849E-02 mylbfgs> Energy and RMS force= -1046.424710 0.4115268305E-02 after 326 steps, step: 0.62983E-02 mylbfgs> Energy and RMS force= -1046.424757 0.6643654399E-02 after 327 steps, step: 0.67862E-02 mylbfgs> Energy and RMS force= -1046.424799 0.6913337566E-02 after 328 steps, step: 0.48158E-02 mylbfgs> Energy and RMS force= -1046.424842 0.5351736460E-02 after 329 steps, step: 0.18616E-02 mylbfgs> Energy and RMS force= -1046.424894 0.7814415339E-02 after 330 steps, step: 0.32985E-02 mylbfgs> Energy and RMS force= -1046.424931 0.5591835784E-02 after 331 steps, step: 0.16402E-02 mylbfgs> Energy and RMS force= -1046.424955 0.4759156499E-02 after 332 steps, step: 0.14171E-02 mylbfgs> Energy and RMS force= -1046.425003 0.6386088660E-02 after 333 steps, step: 0.69378E-02 mylbfgs> Energy and RMS force= -1046.425027 0.7290336363E-02 after 334 steps, step: 0.46431E-02 mylbfgs> Energy and RMS force= -1046.425048 0.4216707826E-02 after 335 steps, step: 0.20845E-03 mylbfgs> Energy and RMS force= -1046.425079 0.3129172099E-02 after 336 steps, step: 0.13679E-02 mylbfgs> Energy and RMS force= -1046.425100 0.3605238612E-02 after 337 steps, step: 0.16064E-02 mylbfgs> Energy and RMS force= -1046.425134 0.6927919964E-02 after 338 steps, step: 0.41954E-02 mylbfgs> Energy and RMS force= -1046.425166 0.4203593628E-02 after 339 steps, step: 0.49712E-02 mylbfgs> Energy and RMS force= -1046.425184 0.2789126771E-02 after 340 steps, step: 0.34044E-03 mylbfgs> Energy and RMS force= -1046.425207 0.3629256928E-02 after 341 steps, step: 0.11649E-02 mylbfgs> Energy and RMS force= -1046.425227 0.6107512495E-02 after 342 steps, step: 0.24687E-02 mylbfgs> Energy and RMS force= -1046.425252 0.4380710576E-02 after 343 steps, step: 0.18618E-02 mylbfgs> Energy and RMS force= -1046.425293 0.4121920357E-02 after 344 steps, step: 0.48940E-02 mylbfgs> Energy and RMS force= -1046.425311 0.6076281548E-02 after 345 steps, step: 0.29618E-02 mylbfgs> Energy and RMS force= -1046.425331 0.4295933417E-02 after 346 steps, step: 0.90466E-03 mylbfgs> Energy and RMS force= -1046.425377 0.3542114995E-02 after 347 steps, step: 0.35163E-02 mylbfgs> Energy and RMS force= -1046.425399 0.4211641969E-02 after 348 steps, step: 0.25130E-02 mylbfgs> Energy and RMS force= -1046.425429 0.5311399857E-02 after 349 steps, step: 0.56985E-02 mylbfgs> Energy and RMS force= -1046.425455 0.3960562523E-02 after 350 steps, step: 0.17329E-02 mylbfgs> Energy and RMS force= -1046.425476 0.3849298903E-02 after 351 steps, step: 0.79402E-03 mylbfgs> Energy and RMS force= -1046.425504 0.5002937034E-02 after 352 steps, step: 0.22113E-02 mylbfgs> Energy and RMS force= -1046.425524 0.6492542642E-02 after 353 steps, step: 0.40636E-02 mylbfgs> Energy and RMS force= -1046.425546 0.3361454808E-02 after 354 steps, step: 0.82774E-03 mylbfgs> Energy and RMS force= -1046.425568 0.3281285187E-02 after 355 steps, step: 0.21762E-02 mylbfgs> Energy and RMS force= -1046.425587 0.3856571775E-02 after 356 steps, step: 0.23032E-02 mylbfgs> Energy and RMS force= -1046.425598 0.1108788960E-01 after 357 steps, step: 0.57064E-02 mylbfgs> Energy and RMS force= -1046.425639 0.3408866719E-02 after 358 steps, step: 0.12337E-02 mylbfgs> Energy and RMS force= -1046.425653 0.2698875101E-02 after 359 steps, step: 0.43427E-03 mylbfgs> Energy and RMS force= -1046.425672 0.3402237772E-02 after 360 steps, step: 0.13297E-02 mylbfgs> Energy and RMS force= -1046.425697 0.4880312261E-02 after 361 steps, step: 0.28078E-02 mylbfgs> Energy and RMS force= -1046.425721 0.4380245917E-02 after 362 steps, step: 0.45026E-02 mylbfgs> Energy and RMS force= -1046.425741 0.2786434872E-02 after 363 steps, step: 0.14058E-02 mylbfgs> Energy and RMS force= -1046.425762 0.3560229838E-02 after 364 steps, step: 0.21367E-02 mylbfgs> Energy and RMS force= -1046.425779 0.4818563067E-02 after 365 steps, step: 0.19459E-02 mylbfgs> Energy and RMS force= -1046.425803 0.3402655096E-02 after 366 steps, step: 0.26766E-02 mylbfgs> Energy and RMS force= -1046.425827 0.3939461917E-02 after 367 steps, step: 0.32238E-02 mylbfgs> Energy and RMS force= -1046.425847 0.4616790960E-02 after 368 steps, step: 0.31264E-02 mylbfgs> Energy and RMS force= -1046.425864 0.3421631548E-02 after 369 steps, step: 0.67808E-03 mylbfgs> Energy and RMS force= -1046.425888 0.3178291180E-02 after 370 steps, step: 0.19466E-02 mylbfgs> Energy and RMS force= -1046.425901 0.4809333528E-02 after 371 steps, step: 0.22395E-02 mylbfgs> Energy and RMS force= -1046.425916 0.3351903379E-02 after 372 steps, step: 0.15847E-02 mylbfgs> Energy and RMS force= -1046.425938 0.2938783388E-02 after 373 steps, step: 0.31932E-02 mylbfgs> Energy and RMS force= -1046.425949 0.3906494986E-02 after 374 steps, step: 0.17658E-02 mylbfgs> Energy and RMS force= -1046.425963 0.3006051743E-02 after 375 steps, step: 0.12857E-02 mylbfgs> Energy and RMS force= -1046.425981 0.3776549618E-02 after 376 steps, step: 0.18199E-02 mylbfgs> Energy and RMS force= -1046.425995 0.3894199716E-02 after 377 steps, step: 0.15719E-02 mylbfgs> Energy and RMS force= -1046.426007 0.2909481586E-02 after 378 steps, step: 0.81834E-03 mylbfgs> Energy and RMS force= -1046.426027 0.3302161106E-02 after 379 steps, step: 0.28461E-02 mylbfgs> Energy and RMS force= -1046.426036 0.4621242950E-02 after 380 steps, step: 0.21559E-02 mylbfgs> Energy and RMS force= -1046.426047 0.3104206550E-02 after 381 steps, step: 0.74961E-03 mylbfgs> Energy and RMS force= -1046.426066 0.2552131845E-02 after 382 steps, step: 0.21984E-02 mylbfgs> Energy and RMS force= -1046.426076 0.2916636566E-02 after 383 steps, step: 0.11969E-02 mylbfgs> Energy and RMS force= -1046.426094 0.4691678949E-02 after 384 steps, step: 0.39978E-02 mylbfgs> Energy and RMS force= -1046.426108 0.3547541876E-02 after 385 steps, step: 0.10415E-02 mylbfgs> Energy and RMS force= -1046.426115 0.2387687425E-02 after 386 steps, step: 0.24753E-03 mylbfgs> Energy and RMS force= -1046.426125 0.2025399200E-02 after 387 steps, step: 0.56915E-03 mylbfgs> Energy and RMS force= -1046.426134 0.2843385734E-02 after 388 steps, step: 0.13721E-02 mylbfgs> Energy and RMS force= -1046.426144 0.2598752173E-02 after 389 steps, step: 0.20653E-02 mylbfgs> Energy and RMS force= -1046.426153 0.2365981197E-02 after 390 steps, step: 0.14508E-02 mylbfgs> Energy and RMS force= -1046.426164 0.2502277362E-02 after 391 steps, step: 0.17280E-02 mylbfgs> Energy and RMS force= -1046.426174 0.3167891986E-02 after 392 steps, step: 0.14240E-02 mylbfgs> Energy and RMS force= -1046.426184 0.2387163515E-02 after 393 steps, step: 0.78099E-03 mylbfgs> Energy and RMS force= -1046.426195 0.2536586293E-02 after 394 steps, step: 0.11946E-02 mylbfgs> Energy and RMS force= -1046.426203 0.2815629337E-02 after 395 steps, step: 0.11738E-02 mylbfgs> Energy and RMS force= -1046.426212 0.2412968410E-02 after 396 steps, step: 0.10449E-02 mylbfgs> Energy and RMS force= -1046.426226 0.3215319239E-02 after 397 steps, step: 0.27317E-02 mylbfgs> Energy and RMS force= -1046.426236 0.3738984727E-02 after 398 steps, step: 0.20083E-02 mylbfgs> Energy and RMS force= -1046.426246 0.2669260740E-02 after 399 steps, step: 0.51671E-03 mylbfgs> Energy and RMS force= -1046.426261 0.2316830140E-02 after 400 steps, step: 0.14347E-02 mylbfgs> Energy and RMS force= -1046.426270 0.3297371434E-02 after 401 steps, step: 0.14985E-02 mylbfgs> Energy and RMS force= -1046.426282 0.2748447541E-02 after 402 steps, step: 0.19015E-02 mylbfgs> Energy and RMS force= -1046.426296 0.4337872958E-02 after 403 steps, step: 0.32528E-02 mylbfgs> Energy and RMS force= -1046.426308 0.2783900334E-02 after 404 steps, step: 0.18124E-02 mylbfgs> Energy and RMS force= -1046.426314 0.2111204778E-02 after 405 steps, step: 0.28725E-03 mylbfgs> Energy and RMS force= -1046.426327 0.2271870768E-02 after 406 steps, step: 0.74583E-03 mylbfgs> Energy and RMS force= -1046.426334 0.4856789139E-02 after 407 steps, step: 0.20498E-02 mylbfgs> Energy and RMS force= -1046.426344 0.2736270911E-02 after 408 steps, step: 0.96753E-03 mylbfgs> Energy and RMS force= -1046.426356 0.2098524797E-02 after 409 steps, step: 0.22910E-02 mylbfgs> Energy and RMS force= -1046.426364 0.2309222652E-02 after 410 steps, step: 0.15071E-02 mylbfgs> Energy and RMS force= -1046.426376 0.5142968214E-02 after 411 steps, step: 0.32182E-02 mylbfgs> Energy and RMS force= -1046.426388 0.2070958765E-02 after 412 steps, step: 0.17935E-02 mylbfgs> Energy and RMS force= -1046.426392 0.1562809253E-02 after 413 steps, step: 0.58697E-03 mylbfgs> Energy and RMS force= -1046.426400 0.2151041706E-02 after 414 steps, step: 0.50823E-03 mylbfgs> Energy and RMS force= -1046.426405 0.4147132018E-02 after 415 steps, step: 0.14523E-02 mylbfgs> Energy and RMS force= -1046.426411 0.2060900690E-02 after 416 steps, step: 0.61170E-03 mylbfgs> Energy and RMS force= -1046.426418 0.1597621125E-02 after 417 steps, step: 0.16504E-02 mylbfgs> Energy and RMS force= -1046.426422 0.1900486124E-02 after 418 steps, step: 0.12238E-02 mylbfgs> Energy and RMS force= -1046.426433 0.2405778981E-02 after 419 steps, step: 0.22191E-02 mylbfgs> Energy and RMS force= -1046.426417 0.9211842564E-02 after 420 steps, step: 0.38766E-02 mylbfgs> Energy and RMS force= -1046.426444 0.1593935478E-02 after 421 steps, step: 0.20238E-02 mylbfgs> Energy and RMS force= -1046.426447 0.1297294018E-02 after 422 steps, step: 0.38454E-03 mylbfgs> Energy and RMS force= -1046.426454 0.1798362458E-02 after 423 steps, step: 0.45120E-03 mylbfgs> Energy and RMS force= -1046.426462 0.2460829853E-02 after 424 steps, step: 0.10134E-02 mylbfgs> Energy and RMS force= -1046.426467 0.4949301131E-02 after 425 steps, step: 0.34372E-02 mylbfgs> Energy and RMS force= -1046.426478 0.1834533952E-02 after 426 steps, step: 0.91538E-03 mylbfgs> Energy and RMS force= -1046.426483 0.1761728368E-02 after 427 steps, step: 0.10315E-02 mylbfgs> Energy and RMS force= -1046.426490 0.2231352588E-02 after 428 steps, step: 0.15353E-02 mylbfgs> Energy and RMS force= -1046.426500 0.3602531438E-02 after 429 steps, step: 0.22624E-02 mylbfgs> Energy and RMS force= -1046.426509 0.2763287146E-02 after 430 steps, step: 0.24326E-02 mylbfgs> Energy and RMS force= -1046.426516 0.1649314585E-02 after 431 steps, step: 0.44735E-03 mylbfgs> Energy and RMS force= -1046.426523 0.2045618070E-02 after 432 steps, step: 0.64161E-03 mylbfgs> Energy and RMS force= -1046.426528 0.2632644247E-02 after 433 steps, step: 0.73122E-03 mylbfgs> Energy and RMS force= -1046.426537 0.2466000480E-02 after 434 steps, step: 0.18803E-02 mylbfgs> Energy and RMS force= -1046.426535 0.7595812522E-02 after 435 steps, step: 0.40855E-02 mylbfgs> Energy and RMS force= -1046.426552 0.1910764134E-02 after 436 steps, step: 0.25412E-03 mylbfgs> Energy and RMS force= -1046.426556 0.1450225864E-02 after 437 steps, step: 0.29304E-03 mylbfgs> Energy and RMS force= -1046.426563 0.1871709719E-02 after 438 steps, step: 0.11236E-02 mylbfgs> Energy and RMS force= -1046.426570 0.2175717435E-02 after 439 steps, step: 0.13453E-02 mylbfgs> Energy and RMS force= -1046.426571 0.5346268325E-02 after 440 steps, step: 0.30659E-02 mylbfgs> Energy and RMS force= -1046.426583 0.1548367726E-02 after 441 steps, step: 0.57556E-03 mylbfgs> Energy and RMS force= -1046.426586 0.1464519030E-02 after 442 steps, step: 0.11021E-03 mylbfgs> Energy and RMS force= -1046.426592 0.1960845731E-02 after 443 steps, step: 0.86804E-03 mylbfgs> Energy and RMS force= -1046.426598 0.3913930561E-02 after 444 steps, step: 0.17174E-02 mylbfgs> Energy and RMS force= -1046.426606 0.1871125397E-02 after 445 steps, step: 0.15276E-02 mylbfgs> Energy and RMS force= -1046.426611 0.1503037437E-02 after 446 steps, step: 0.12936E-02 mylbfgs> Energy and RMS force= -1046.426617 0.2008171103E-02 after 447 steps, step: 0.13310E-02 mylbfgs> Energy and RMS force= -1046.426623 0.3424723070E-02 after 448 steps, step: 0.18369E-02 mylbfgs> Energy and RMS force= -1046.426630 0.1823030540E-02 after 449 steps, step: 0.93892E-03 mylbfgs> Energy and RMS force= -1046.426635 0.1432757216E-02 after 450 steps, step: 0.33070E-03 mylbfgs> Energy and RMS force= -1046.426640 0.2036191617E-02 after 451 steps, step: 0.56986E-03 mylbfgs> Energy and RMS force= -1046.426645 0.2753918998E-02 after 452 steps, step: 0.11716E-02 mylbfgs> Energy and RMS force= -1046.426651 0.1886651124E-02 after 453 steps, step: 0.12298E-02 mylbfgs> Energy and RMS force= -1046.426657 0.1758731534E-02 after 454 steps, step: 0.19973E-02 mylbfgs> Energy and RMS force= -1046.426661 0.2240592709E-02 after 455 steps, step: 0.11786E-02 mylbfgs> Energy and RMS force= -1046.426665 0.1885120475E-02 after 456 steps, step: 0.45343E-03 mylbfgs> Energy and RMS force= -1046.426673 0.2342546010E-02 after 457 steps, step: 0.14620E-02 mylbfgs> Energy and RMS force= -1046.426677 0.2854339500E-02 after 458 steps, step: 0.10871E-02 mylbfgs> Energy and RMS force= -1046.426680 0.1686459603E-02 after 459 steps, step: 0.17335E-03 mylbfgs> Energy and RMS force= -1046.426685 0.1396693627E-02 after 460 steps, step: 0.84497E-03 mylbfgs> Energy and RMS force= -1046.426690 0.1724056024E-02 after 461 steps, step: 0.11060E-02 mylbfgs> Energy and RMS force= -1046.426697 0.2703236144E-02 after 462 steps, step: 0.20123E-02 mylbfgs> Energy and RMS force= -1046.426701 0.2857331930E-02 after 463 steps, step: 0.28066E-02 mylbfgs> Energy and RMS force= -1046.426706 0.1220393382E-02 after 464 steps, step: 0.57656E-03 mylbfgs> Energy and RMS force= -1046.426709 0.1344566632E-02 after 465 steps, step: 0.31169E-03 mylbfgs> Energy and RMS force= -1046.426713 0.1693050965E-02 after 466 steps, step: 0.47238E-03 mylbfgs> Energy and RMS force= -1046.426716 0.4172468557E-02 after 467 steps, step: 0.16300E-02 mylbfgs> Energy and RMS force= -1046.426723 0.1519540848E-02 after 468 steps, step: 0.10420E-02 mylbfgs> Energy and RMS force= -1046.426726 0.1250094189E-02 after 469 steps, step: 0.88152E-03 mylbfgs> Energy and RMS force= -1046.426729 0.1636645949E-02 after 470 steps, step: 0.13089E-02 mylbfgs> Energy and RMS force= -1046.426735 0.2100953010E-02 after 471 steps, step: 0.14958E-02 mylbfgs> Energy and RMS force= -1046.426738 0.3448874856E-02 after 472 steps, step: 0.23199E-02 mylbfgs> Energy and RMS force= -1046.426743 0.1167657435E-02 after 473 steps, step: 0.63440E-03 mylbfgs> Energy and RMS force= -1046.426745 0.1158736714E-02 after 474 steps, step: 0.37526E-03 mylbfgs> Energy and RMS force= -1046.426748 0.1483876399E-02 after 475 steps, step: 0.23421E-03 mylbfgs> Energy and RMS force= -1046.426752 0.2538251793E-02 after 476 steps, step: 0.11780E-02 mylbfgs> Energy and RMS force= -1046.426757 0.1751094346E-02 after 477 steps, step: 0.17073E-02 mylbfgs> Energy and RMS force= -1046.426760 0.1202072006E-02 after 478 steps, step: 0.96278E-03 mylbfgs> Energy and RMS force= -1046.426765 0.1731846786E-02 after 479 steps, step: 0.18181E-02 mylbfgs> Energy and RMS force= -1046.426768 0.2195912053E-02 after 480 steps, step: 0.86812E-03 mylbfgs> Energy and RMS force= -1046.426771 0.1754030055E-02 after 481 steps, step: 0.51452E-03 mylbfgs> Energy and RMS force= -1046.426777 0.2627879100E-02 after 482 steps, step: 0.13736E-02 mylbfgs> Energy and RMS force= -1046.426780 0.1841116378E-02 after 483 steps, step: 0.45606E-03 mylbfgs> Energy and RMS force= -1046.426782 0.1376002080E-02 after 484 steps, step: 0.15544E-03 mylbfgs> Energy and RMS force= -1046.426788 0.1221359723E-02 after 485 steps, step: 0.14809E-02 mylbfgs> Energy and RMS force= -1046.426790 0.2230631345E-02 after 486 steps, step: 0.11577E-02 mylbfgs> Energy and RMS force= -1046.426793 0.1593977321E-02 after 487 steps, step: 0.69382E-03 mylbfgs> Energy and RMS force= -1046.426799 0.1316072191E-02 after 488 steps, step: 0.18908E-02 mylbfgs> Energy and RMS force= -1046.426802 0.1777330347E-02 after 489 steps, step: 0.71680E-03 mylbfgs> Energy and RMS force= -1046.426806 0.1495529185E-02 after 490 steps, step: 0.82639E-03 mylbfgs> Energy and RMS force= -1046.426810 0.3150082817E-02 after 491 steps, step: 0.14456E-02 mylbfgs> Energy and RMS force= -1046.426814 0.1254335470E-02 after 492 steps, step: 0.45888E-03 mylbfgs> Energy and RMS force= -1046.426817 0.1178820358E-02 after 493 steps, step: 0.47129E-03 mylbfgs> Energy and RMS force= -1046.426821 0.1462341695E-02 after 494 steps, step: 0.11248E-02 mylbfgs> Energy and RMS force= -1046.426822 0.4021089212E-02 after 495 steps, step: 0.19546E-02 mylbfgs> Energy and RMS force= -1046.426828 0.1562754659E-02 after 496 steps, step: 0.47948E-03 mylbfgs> Energy and RMS force= -1046.426831 0.1152132415E-02 after 497 steps, step: 0.46384E-03 mylbfgs> Energy and RMS force= -1046.426835 0.1501270103E-02 after 498 steps, step: 0.79224E-03 mylbfgs> Energy and RMS force= -1046.426841 0.1869252337E-02 after 499 steps, step: 0.14874E-02 mylbfgs> Energy and RMS force= -1046.426840 0.5498447922E-02 after 500 steps, step: 0.39034E-02 mylbfgs> Energy and RMS force= -1046.426850 0.1329088267E-02 after 501 steps, step: 0.58522E-03 mylbfgs> Energy and RMS force= -1046.426852 0.1142301848E-02 after 502 steps, step: 0.15780E-03 mylbfgs> Energy and RMS force= -1046.426857 0.1442535194E-02 after 503 steps, step: 0.82682E-03 mylbfgs> Energy and RMS force= -1046.426861 0.2571856590E-02 after 504 steps, step: 0.15185E-02 mylbfgs> Energy and RMS force= -1046.426866 0.1534251267E-02 after 505 steps, step: 0.18819E-02 mylbfgs> Energy and RMS force= -1046.426869 0.1108070415E-02 after 506 steps, step: 0.75414E-03 mylbfgs> Energy and RMS force= -1046.426873 0.1811111994E-02 after 507 steps, step: 0.11809E-02 mylbfgs> Energy and RMS force= -1046.426875 0.1745766746E-02 after 508 steps, step: 0.77505E-03 mylbfgs> Energy and RMS force= -1046.426878 0.1408543988E-02 after 509 steps, step: 0.42546E-03 mylbfgs> Energy and RMS force= -1046.426883 0.2164529770E-02 after 510 steps, step: 0.15845E-02 mylbfgs> Energy and RMS force= -1046.426885 0.2097706992E-02 after 511 steps, step: 0.90780E-03 mylbfgs> Energy and RMS force= -1046.426887 0.1363132096E-02 after 512 steps, step: 0.10718E-03 mylbfgs> Energy and RMS force= -1046.426892 0.1121810362E-02 after 513 steps, step: 0.98030E-03 mylbfgs> Energy and RMS force= -1046.426894 0.1322303232E-02 after 514 steps, step: 0.81140E-03 mylbfgs> Energy and RMS force= -1046.426896 0.4552079544E-02 after 515 steps, step: 0.26144E-02 mylbfgs> Energy and RMS force= -1046.426903 0.1405828639E-02 after 516 steps, step: 0.82121E-03 mylbfgs> Energy and RMS force= -1046.426906 0.1073295938E-02 after 517 steps, step: 0.28424E-03 mylbfgs> Energy and RMS force= -1046.426910 0.1452508316E-02 after 518 steps, step: 0.87346E-03 mylbfgs> Energy and RMS force= -1046.426915 0.2180673912E-02 after 519 steps, step: 0.15463E-02 mylbfgs> Energy and RMS force= -1046.426921 0.1990043753E-02 after 520 steps, step: 0.28261E-02 mylbfgs> Energy and RMS force= -1046.426926 0.1392972852E-02 after 521 steps, step: 0.89493E-03 mylbfgs> Energy and RMS force= -1046.426931 0.1799143853E-02 after 522 steps, step: 0.12697E-02 mylbfgs> Energy and RMS force= -1046.426936 0.2468000884E-02 after 523 steps, step: 0.13757E-02 mylbfgs> Energy and RMS force= -1046.426942 0.1713329265E-02 after 524 steps, step: 0.17284E-02 mylbfgs> Energy and RMS force= -1046.426949 0.2071037511E-02 after 525 steps, step: 0.25216E-02 mylbfgs> Energy and RMS force= -1046.426953 0.2312769958E-02 after 526 steps, step: 0.20609E-02 mylbfgs> Energy and RMS force= -1046.426957 0.1693954550E-02 after 527 steps, step: 0.34696E-03 mylbfgs> Energy and RMS force= -1046.426964 0.1629995619E-02 after 528 steps, step: 0.14424E-02 mylbfgs> Energy and RMS force= -1046.426967 0.2802564902E-02 after 529 steps, step: 0.15597E-02 mylbfgs> Energy and RMS force= -1046.426971 0.1883768207E-02 after 530 steps, step: 0.84224E-03 mylbfgs> Energy and RMS force= -1046.426979 0.1504070901E-02 after 531 steps, step: 0.25612E-02 mylbfgs> Energy and RMS force= -1046.426983 0.1638258369E-02 after 532 steps, step: 0.14318E-02 mylbfgs> Energy and RMS force= -1046.426984 0.4213101440E-02 after 533 steps, step: 0.31863E-02 mylbfgs> Energy and RMS force= -1046.426991 0.1315775880E-02 after 534 steps, step: 0.32047E-03 mylbfgs> Energy and RMS force= -1046.426993 0.1163124267E-02 after 535 steps, step: 0.19735E-03 mylbfgs> Energy and RMS force= -1046.426998 0.1548520604E-02 after 536 steps, step: 0.71871E-03 mylbfgs> Energy and RMS force= -1046.427002 0.2423412978E-02 after 537 steps, step: 0.17099E-02 mylbfgs> Energy and RMS force= -1046.427008 0.1560185370E-02 after 538 steps, step: 0.26075E-02 mylbfgs> Energy and RMS force= -1046.427012 0.1267205089E-02 after 539 steps, step: 0.15474E-02 mylbfgs> Energy and RMS force= -1046.427017 0.2203956531E-02 after 540 steps, step: 0.24058E-02 mylbfgs> Energy and RMS force= -1046.427020 0.1895770403E-02 after 541 steps, step: 0.74515E-03 mylbfgs> Energy and RMS force= -1046.427023 0.1453033597E-02 after 542 steps, step: 0.24341E-03 mylbfgs> Energy and RMS force= -1046.427028 0.1732328836E-02 after 543 steps, step: 0.87838E-03 mylbfgs> Energy and RMS force= -1046.427030 0.2009029760E-02 after 544 steps, step: 0.10731E-02 mylbfgs> Energy and RMS force= -1046.427032 0.1531587929E-02 after 545 steps, step: 0.77275E-03 mylbfgs> Energy and RMS force= -1046.427038 0.1417102406E-02 after 546 steps, step: 0.26045E-02 mylbfgs> Energy and RMS force= -1046.427039 0.2001103870E-02 after 547 steps, step: 0.92638E-03 mylbfgs> Energy and RMS force= -1046.427041 0.1348493945E-02 after 548 steps, step: 0.13792E-03 mylbfgs> Energy and RMS force= -1046.427045 0.1070184724E-02 after 549 steps, step: 0.50232E-03 mylbfgs> Energy and RMS force= -1046.427047 0.1163806955E-02 after 550 steps, step: 0.54397E-03 mylbfgs> Energy and RMS force= -1046.427047 0.3970444971E-02 after 551 steps, step: 0.22734E-02 mylbfgs> Energy and RMS force= -1046.427053 0.1055993786E-02 after 552 steps, step: 0.47418E-03 mylbfgs> Energy and RMS force= -1046.427054 0.8632254243E-03 after 553 steps, step: 0.22511E-03 mylbfgs> Energy and RMS force= -1046.427057 0.1165026232E-02 after 554 steps, step: 0.88786E-03 mylbfgs> Energy and RMS force= -1046.427059 0.2291387102E-02 after 555 steps, step: 0.11544E-02 mylbfgs> Energy and RMS force= -1046.427062 0.1162146259E-02 after 556 steps, step: 0.78362E-03 mylbfgs> Energy and RMS force= -1046.427064 0.8908085149E-03 after 557 steps, step: 0.60902E-03 mylbfgs> Energy and RMS force= -1046.427066 0.1119383572E-02 after 558 steps, step: 0.66056E-03 mylbfgs> Energy and RMS force= -1046.427068 0.2079417603E-02 after 559 steps, step: 0.12489E-02 mylbfgs> Energy and RMS force= -1046.427071 0.1115974161E-02 after 560 steps, step: 0.91456E-03 mylbfgs> Energy and RMS force= -1046.427073 0.9093680335E-03 after 561 steps, step: 0.47215E-03 mylbfgs> Energy and RMS force= -1046.427075 0.1334871320E-02 after 562 steps, step: 0.74849E-03 mylbfgs> Energy and RMS force= -1046.427077 0.1749047706E-02 after 563 steps, step: 0.90060E-03 mylbfgs> Energy and RMS force= -1046.427079 0.1136492147E-02 after 564 steps, step: 0.43953E-03 mylbfgs> Energy and RMS force= -1046.427082 0.1040586639E-02 after 565 steps, step: 0.98668E-03 mylbfgs> Energy and RMS force= -1046.427084 0.1335457464E-02 after 566 steps, step: 0.64083E-03 mylbfgs> Energy and RMS force= -1046.427086 0.1233277865E-02 after 567 steps, step: 0.10944E-02 mylbfgs> Energy and RMS force= -1046.427088 0.3216515319E-02 after 568 steps, step: 0.20401E-02 mylbfgs> Energy and RMS force= -1046.427092 0.1010244611E-02 after 569 steps, step: 0.52762E-03 mylbfgs> Energy and RMS force= -1046.427094 0.7920350309E-03 after 570 steps, step: 0.17131E-03 mylbfgs> Energy and RMS force= -1046.427096 0.9330236089E-03 after 571 steps, step: 0.48823E-03 mylbfgs> Energy and RMS force= -1046.427097 0.2719809010E-02 after 572 steps, step: 0.11126E-02 mylbfgs> Energy and RMS force= -1046.427099 0.1090798578E-02 after 573 steps, step: 0.41216E-03 mylbfgs> Energy and RMS force= -1046.427101 0.7481477494E-03 after 574 steps, step: 0.57930E-03 mylbfgs> Energy and RMS force= -1046.427102 0.9471586829E-03 after 575 steps, step: 0.72776E-03 mylbfgs> Energy and RMS force= -1046.427105 0.1111391164E-02 after 576 steps, step: 0.96560E-03 mylbfgs> Energy and RMS force= -1046.427102 0.4705963743E-02 after 577 steps, step: 0.25479E-02 mylbfgs> Energy and RMS force= -1046.427109 0.8194769788E-03 after 578 steps, step: 0.82888E-03 mylbfgs> Energy and RMS force= -1046.427109 0.6822359499E-03 after 579 steps, step: 0.11501E-03 mylbfgs> Energy and RMS force= -1046.427111 0.8498113235E-03 after 580 steps, step: 0.36967E-03 mylbfgs> Energy and RMS force= -1046.427113 0.1764275044E-02 after 581 steps, step: 0.79965E-03 mylbfgs> Energy and RMS force= -1046.427115 0.9093888521E-03 after 582 steps, step: 0.84761E-03 mylbfgs> Energy and RMS force= -1046.427116 0.7231364654E-03 after 583 steps, step: 0.75606E-03 mylbfgs> Energy and RMS force= -1046.427118 0.1015310177E-02 after 584 steps, step: 0.85800E-03 mylbfgs> Energy and RMS force= -1046.427119 0.1659100538E-02 after 585 steps, step: 0.10747E-02 mylbfgs> Energy and RMS force= -1046.427120 0.9283768617E-03 after 586 steps, step: 0.17072E-03 mylbfgs> Energy and RMS force= -1046.427122 0.8149527673E-03 after 587 steps, step: 0.21863E-03 mylbfgs> Energy and RMS force= -1046.427123 0.9682651001E-03 after 588 steps, step: 0.34191E-03 mylbfgs> Energy and RMS force= -1046.427125 0.1808753960E-02 after 589 steps, step: 0.11441E-02 mylbfgs> Energy and RMS force= -1046.427127 0.8507858370E-03 after 590 steps, step: 0.52048E-03 mylbfgs> Energy and RMS force= -1046.427128 0.8528216546E-03 after 591 steps, step: 0.49409E-03 mylbfgs> Energy and RMS force= -1046.427129 0.9775790262E-03 after 592 steps, step: 0.68978E-03 mylbfgs> Energy and RMS force= -1046.427131 0.1932529091E-02 after 593 steps, step: 0.11586E-02 mylbfgs> Energy and RMS force= -1046.427133 0.9111699067E-03 after 594 steps, step: 0.75324E-03 mylbfgs> Energy and RMS force= -1046.427134 0.7528954465E-03 after 595 steps, step: 0.30588E-03 mylbfgs> Energy and RMS force= -1046.427136 0.9822940349E-03 after 596 steps, step: 0.53139E-03 mylbfgs> Energy and RMS force= -1046.427137 0.1959221708E-02 after 597 steps, step: 0.92525E-03 mylbfgs> Energy and RMS force= -1046.427139 0.8895159429E-03 after 598 steps, step: 0.27215E-03 mylbfgs> Energy and RMS force= -1046.427140 0.6664392588E-03 after 599 steps, step: 0.47150E-03 mylbfgs> Energy and RMS force= -1046.427141 0.8034445198E-03 after 600 steps, step: 0.49830E-03 mylbfgs> Energy and RMS force= -1046.427142 0.9087988387E-03 after 601 steps, step: 0.75022E-03 mylbfgs> Energy and RMS force= -1046.427140 0.3551081576E-02 after 602 steps, step: 0.15791E-02 mylbfgs> Energy and RMS force= -1046.427144 0.7017387479E-03 after 603 steps, step: 0.50600E-03 mylbfgs> Energy and RMS force= -1046.427145 0.5582597951E-03 after 604 steps, step: 0.91730E-04 mylbfgs> Energy and RMS force= -1046.427146 0.7921114060E-03 after 605 steps, step: 0.29680E-03 mylbfgs> Energy and RMS force= -1046.427147 0.9325891620E-03 after 606 steps, step: 0.61345E-03 mylbfgs> Energy and RMS force= -1046.427146 0.3650602294E-02 after 607 steps, step: 0.18888E-02 mylbfgs> Energy and RMS force= -1046.427150 0.7227749606E-03 after 608 steps, step: 0.24677E-03 mylbfgs> Energy and RMS force= -1046.427150 0.5469380001E-03 after 609 steps, step: 0.15453E-03 mylbfgs> Energy and RMS force= -1046.427152 0.7364300810E-03 after 610 steps, step: 0.56767E-03 mylbfgs> Energy and RMS force= -1046.427153 0.8745640695E-03 after 611 steps, step: 0.56584E-03 mylbfgs> Energy and RMS force= -1046.427153 0.2523647672E-02 after 612 steps, step: 0.15763E-02 mylbfgs> Energy and RMS force= -1046.427155 0.6719666402E-03 after 613 steps, step: 0.29180E-03 mylbfgs> Energy and RMS force= -1046.427156 0.6012253045E-03 after 614 steps, step: 0.89438E-04 mylbfgs> Energy and RMS force= -1046.427157 0.8165665439E-03 after 615 steps, step: 0.34166E-03 mylbfgs> Energy and RMS force= -1046.427158 0.1094570080E-02 after 616 steps, step: 0.74799E-03 mylbfgs> Energy and RMS force= -1046.427159 0.1207779768E-02 after 617 steps, step: 0.13698E-02 mylbfgs> Energy and RMS force= -1046.427160 0.5313666595E-03 after 618 steps, step: 0.10502E-03 mylbfgs> Energy and RMS force= -1046.427161 0.6321948841E-03 after 619 steps, step: 0.18395E-03 mylbfgs> Energy and RMS force= -1046.427162 0.7703069075E-03 after 620 steps, step: 0.30153E-03 mylbfgs> Energy and RMS force= -1046.427162 0.2034476874E-02 after 621 steps, step: 0.82410E-03 mylbfgs> Energy and RMS force= -1046.427164 0.6722905334E-03 after 622 steps, step: 0.24862E-03 mylbfgs> Energy and RMS force= -1046.427164 0.5266937063E-03 after 623 steps, step: 0.17166E-03 mylbfgs> Energy and RMS force= -1046.427165 0.7219542201E-03 after 624 steps, step: 0.38933E-03 mylbfgs> Energy and RMS force= -1046.427166 0.7906966749E-03 after 625 steps, step: 0.56592E-03 mylbfgs> Energy and RMS force= -1046.427165 0.2921036688E-02 after 626 steps, step: 0.12993E-02 mylbfgs> Energy and RMS force= -1046.427168 0.6629818948E-03 after 627 steps, step: 0.14259E-03 mylbfgs> Energy and RMS force= -1046.427168 0.4891465151E-03 after 628 steps, step: 0.78970E-04 mylbfgs> Energy and RMS force= -1046.427169 0.7592599415E-03 after 629 steps, step: 0.38803E-03 mylbfgs> Energy and RMS force= -1046.427171 0.8975325236E-03 after 630 steps, step: 0.58109E-03 mylbfgs> Energy and RMS force= -1046.427170 0.3143426404E-02 after 631 steps, step: 0.16844E-02 mylbfgs> Energy and RMS force= -1046.427173 0.8261180521E-03 after 632 steps, step: 0.16980E-03 mylbfgs> Energy and RMS force= -1046.427174 0.5300973335E-03 after 633 steps, step: 0.22344E-03 mylbfgs> Energy and RMS force= -1046.427175 0.7506202118E-03 after 634 steps, step: 0.63919E-03 mylbfgs> Energy and RMS force= -1046.427177 0.8042016211E-03 after 635 steps, step: 0.72556E-03 mylbfgs> Energy and RMS force= -1046.427175 0.3898682597E-02 after 636 steps, step: 0.18892E-02 mylbfgs> Energy and RMS force= -1046.427179 0.7776944128E-03 after 637 steps, step: 0.20568E-03 mylbfgs> Energy and RMS force= -1046.427180 0.5173317174E-03 after 638 steps, step: 0.83796E-04 mylbfgs> Energy and RMS force= -1046.427181 0.6927587957E-03 after 639 steps, step: 0.53017E-03 mylbfgs> Energy and RMS force= -1046.427182 0.8021070240E-03 after 640 steps, step: 0.71469E-03 mylbfgs> Energy and RMS force= -1046.427182 0.2974915599E-02 after 641 steps, step: 0.22107E-02 mylbfgs> Energy and RMS force= -1046.427185 0.6059756451E-03 after 642 steps, step: 0.45366E-03 mylbfgs> Energy and RMS force= -1046.427185 0.5495147798E-03 after 643 steps, step: 0.37767E-04 mylbfgs> Energy and RMS force= -1046.427187 0.7519259374E-03 after 644 steps, step: 0.49335E-03 mylbfgs> Energy and RMS force= -1046.427187 0.2040191651E-02 after 645 steps, step: 0.95760E-03 mylbfgs> Energy and RMS force= -1046.427189 0.8044846378E-03 after 646 steps, step: 0.41741E-03 mylbfgs> Energy and RMS force= -1046.427190 0.5894440479E-03 after 647 steps, step: 0.49666E-03 mylbfgs> Energy and RMS force= -1046.427191 0.7613170374E-03 after 648 steps, step: 0.68980E-03 mylbfgs> Energy and RMS force= -1046.427192 0.8731860012E-03 after 649 steps, step: 0.10080E-02 mylbfgs> Energy and RMS force= -1046.427190 0.4099081784E-02 after 650 steps, step: 0.23736E-02 mylbfgs> Energy and RMS force= -1046.427195 0.7422461851E-03 after 651 steps, step: 0.54576E-03 mylbfgs> Energy and RMS force= -1046.427196 0.5312707877E-03 after 652 steps, step: 0.80749E-04 mylbfgs> Energy and RMS force= -1046.427197 0.6447210722E-03 after 653 steps, step: 0.35516E-03 mylbfgs> Energy and RMS force= -1046.427198 0.8073293961E-03 after 654 steps, step: 0.67386E-03 mylbfgs> Energy and RMS force= -1046.427198 0.2167739574E-02 after 655 steps, step: 0.18925E-02 mylbfgs> Energy and RMS force= -1046.427200 0.5717906144E-03 after 656 steps, step: 0.16751E-03 mylbfgs> Energy and RMS force= -1046.427200 0.5345981060E-03 after 657 steps, step: 0.85788E-04 mylbfgs> Energy and RMS force= -1046.427202 0.7191303597E-03 after 658 steps, step: 0.47575E-03 mylbfgs> Energy and RMS force= -1046.427202 0.1667065558E-02 after 659 steps, step: 0.92487E-03 mylbfgs> Energy and RMS force= -1046.427204 0.7700225298E-03 after 660 steps, step: 0.51861E-03 mylbfgs> Energy and RMS force= -1046.427205 0.6108549057E-03 after 661 steps, step: 0.49367E-03 mylbfgs> Energy and RMS force= -1046.427206 0.7649722371E-03 after 662 steps, step: 0.61456E-03 mylbfgs> Energy and RMS force= -1046.427207 0.9423293358E-03 after 663 steps, step: 0.10259E-02 mylbfgs> Energy and RMS force= -1046.427207 0.2783458744E-02 after 664 steps, step: 0.21740E-02 mylbfgs> Energy and RMS force= -1046.427210 0.7087151444E-03 after 665 steps, step: 0.46698E-03 mylbfgs> Energy and RMS force= -1046.427210 0.5897600208E-03 after 666 steps, step: 0.57737E-04 mylbfgs> Energy and RMS force= -1046.427212 0.8497774169E-03 after 667 steps, step: 0.45072E-03 mylbfgs> Energy and RMS force= -1046.427213 0.1119295722E-02 after 668 steps, step: 0.98327E-03 mylbfgs> Energy and RMS force= -1046.427214 0.2082492853E-02 after 669 steps, step: 0.24753E-02 mylbfgs> Energy and RMS force= -1046.427216 0.7467527795E-03 after 670 steps, step: 0.21657E-03 mylbfgs> Energy and RMS force= -1046.427217 0.7350553263E-03 after 671 steps, step: 0.32295E-03 mylbfgs> Energy and RMS force= -1046.427219 0.9504414398E-03 after 672 steps, step: 0.72936E-03 mylbfgs> Energy and RMS force= -1046.427221 0.1302982146E-02 after 673 steps, step: 0.14101E-02 mylbfgs> Energy and RMS force= -1046.427222 0.1785815446E-02 after 674 steps, step: 0.25019E-02 mylbfgs> Energy and RMS force= -1046.427224 0.7282295639E-03 after 675 steps, step: 0.14717E-03 mylbfgs> Energy and RMS force= -1046.427225 0.7757806197E-03 after 676 steps, step: 0.12525E-03 mylbfgs> Energy and RMS force= -1046.427226 0.9519523404E-03 after 677 steps, step: 0.53641E-03 mylbfgs> Energy and RMS force= -1046.427228 0.1743581162E-02 after 678 steps, step: 0.14692E-02 mylbfgs> Energy and RMS force= -1046.427230 0.7932158447E-03 after 679 steps, step: 0.14173E-02 mylbfgs> Energy and RMS force= -1046.427231 0.5940923676E-03 after 680 steps, step: 0.46544E-03 mylbfgs> Energy and RMS force= -1046.427232 0.8219367601E-03 after 681 steps, step: 0.72157E-03 mylbfgs> Energy and RMS force= -1046.427232 0.1180197268E-02 after 682 steps, step: 0.79941E-03 mylbfgs> Energy and RMS force= -1046.427233 0.7591950159E-03 after 683 steps, step: 0.34495E-03 mylbfgs> Energy and RMS force= -1046.427234 0.6148980740E-03 after 684 steps, step: 0.49991E-03 mylbfgs> Energy and RMS force= -1046.427235 0.7895107439E-03 after 685 steps, step: 0.38828E-03 mylbfgs> Energy and RMS force= -1046.427236 0.8211637913E-03 after 686 steps, step: 0.68090E-03 mylbfgs> Energy and RMS force= -1046.427237 0.1886475413E-02 after 687 steps, step: 0.13791E-02 mylbfgs> Energy and RMS force= -1046.427239 0.6675229426E-03 after 688 steps, step: 0.57187E-03 mylbfgs> Energy and RMS force= -1046.427239 0.5538280558E-03 after 689 steps, step: 0.23101E-03 mylbfgs> Energy and RMS force= -1046.427240 0.7212014818E-03 after 690 steps, step: 0.47280E-03 mylbfgs> Energy and RMS force= -1046.427241 0.1248048734E-02 after 691 steps, step: 0.91778E-03 mylbfgs> Energy and RMS force= -1046.427243 0.6751029536E-03 after 692 steps, step: 0.90445E-03 mylbfgs> Energy and RMS force= -1046.427244 0.5798329979E-03 after 693 steps, step: 0.58948E-03 mylbfgs> Energy and RMS force= -1046.427245 0.1013076964E-02 after 694 steps, step: 0.88842E-03 mylbfgs> Energy and RMS force= -1046.427246 0.1034082832E-02 after 695 steps, step: 0.78257E-03 mylbfgs> Energy and RMS force= -1046.427247 0.7028189796E-03 after 696 steps, step: 0.30718E-03 mylbfgs> Energy and RMS force= -1046.427248 0.7977530316E-03 after 697 steps, step: 0.85001E-03 mylbfgs> Energy and RMS force= -1046.427248 0.9328916925E-03 after 698 steps, step: 0.49462E-03 mylbfgs> Energy and RMS force= -1046.427249 0.7767064452E-03 after 699 steps, step: 0.39521E-03 mylbfgs> Energy and RMS force= -1046.427250 0.1212097795E-02 after 700 steps, step: 0.13152E-02 mylbfgs> Energy and RMS force= -1046.427251 0.8978654859E-03 after 701 steps, step: 0.54407E-03 mylbfgs> Energy and RMS force= -1046.427252 0.6317249180E-03 after 702 steps, step: 0.66676E-04 mylbfgs> Energy and RMS force= -1046.427253 0.5228215351E-03 after 703 steps, step: 0.39291E-03 mylbfgs> Energy and RMS force= -1046.427254 0.8107744363E-03 after 704 steps, step: 0.65596E-03 mylbfgs> Energy and RMS force= -1046.427255 0.7916197948E-03 after 705 steps, step: 0.12874E-02 mylbfgs> Energy and RMS force= -1046.427256 0.9144482153E-03 after 706 steps, step: 0.11106E-02 mylbfgs> Energy and RMS force= -1046.427257 0.7162129888E-03 after 707 steps, step: 0.96920E-03 mylbfgs> Energy and RMS force= -1046.427258 0.7177824933E-03 after 708 steps, step: 0.29767E-03 mylbfgs> Energy and RMS force= -1046.427259 0.8248797365E-03 after 709 steps, step: 0.39830E-03 mylbfgs> Energy and RMS force= -1046.427260 0.1105280925E-02 after 710 steps, step: 0.93002E-03 mylbfgs> Energy and RMS force= -1046.427261 0.6397563455E-03 after 711 steps, step: 0.52953E-03 mylbfgs> Energy and RMS force= -1046.427262 0.6673668924E-03 after 712 steps, step: 0.84780E-03 mylbfgs> Energy and RMS force= -1046.427263 0.8175880384E-03 after 713 steps, step: 0.84956E-03 mylbfgs> Energy and RMS force= -1046.427264 0.1649101271E-02 after 714 steps, step: 0.18405E-02 mylbfgs> Energy and RMS force= -1046.427265 0.6674458063E-03 after 715 steps, step: 0.14560E-03 mylbfgs> Energy and RMS force= -1046.427266 0.6088574426E-03 after 716 steps, step: 0.12861E-03 mylbfgs> Energy and RMS force= -1046.427267 0.7281068924E-03 after 717 steps, step: 0.29422E-03 mylbfgs> Energy and RMS force= -1046.427268 0.1278677174E-02 after 718 steps, step: 0.10538E-02 mylbfgs> Energy and RMS force= -1046.427269 0.6632822954E-03 after 719 steps, step: 0.97643E-03 mylbfgs> Energy and RMS force= -1046.427270 0.5146712666E-03 after 720 steps, step: 0.61323E-03 mylbfgs> Energy and RMS force= -1046.427271 0.7393042050E-03 after 721 steps, step: 0.90084E-03 mylbfgs> Energy and RMS force= -1046.427271 0.1024790029E-02 after 722 steps, step: 0.77280E-03 mylbfgs> Energy and RMS force= -1046.427272 0.7205560594E-03 after 723 steps, step: 0.37815E-03 mylbfgs> Energy and RMS force= -1046.427273 0.6736832047E-03 after 724 steps, step: 0.50207E-03 mylbfgs> Energy and RMS force= -1046.427274 0.7638758724E-03 after 725 steps, step: 0.26345E-03 mylbfgs> Energy and RMS force= -1046.427274 0.6645402617E-03 after 726 steps, step: 0.24149E-03 mylbfgs> Energy and RMS force= -1046.427275 0.1177346464E-02 after 727 steps, step: 0.13184E-02 mylbfgs> Energy and RMS force= -1046.427276 0.7345217316E-03 after 728 steps, step: 0.50537E-03 mylbfgs> Energy and RMS force= -1046.427276 0.5196656974E-03 after 729 steps, step: 0.33308E-04 mylbfgs> Energy and RMS force= -1046.427277 0.4488235858E-03 after 730 steps, step: 0.37789E-03 mylbfgs> Energy and RMS force= -1046.427278 0.7641069894E-03 after 731 steps, step: 0.61365E-03 mylbfgs> Energy and RMS force= -1046.427279 0.6540186997E-03 after 732 steps, step: 0.79117E-03 mylbfgs> Energy and RMS force= -1046.427279 0.5437312038E-03 after 733 steps, step: 0.51182E-03 mylbfgs> Energy and RMS force= -1046.427280 0.5606258938E-03 after 734 steps, step: 0.61309E-03 mylbfgs> Energy and RMS force= -1046.427281 0.7067030459E-03 after 735 steps, step: 0.47446E-03 mylbfgs> Energy and RMS force= -1046.427281 0.9953674832E-03 after 736 steps, step: 0.85915E-03 mylbfgs> Energy and RMS force= -1046.427282 0.5453041400E-03 after 737 steps, step: 0.38449E-03 mylbfgs> Energy and RMS force= -1046.427282 0.5379884749E-03 after 738 steps, step: 0.14804E-03 mylbfgs> Energy and RMS force= -1046.427283 0.6700590480E-03 after 739 steps, step: 0.43074E-03 mylbfgs> Energy and RMS force= -1046.427284 0.1368726435E-02 after 740 steps, step: 0.95871E-03 mylbfgs> Energy and RMS force= -1046.427284 0.5416253468E-03 after 741 steps, step: 0.14536E-03 mylbfgs> Energy and RMS force= -1046.427285 0.4224721651E-03 after 742 steps, step: 0.29610E-03 mylbfgs> Energy and RMS force= -1046.427285 0.5532572479E-03 after 743 steps, step: 0.41328E-03 mylbfgs> Energy and RMS force= -1046.427286 0.6207080080E-03 after 744 steps, step: 0.65379E-03 mylbfgs> Energy and RMS force= -1046.427285 0.2334168376E-02 after 745 steps, step: 0.13970E-02 mylbfgs> Energy and RMS force= -1046.427287 0.5337476643E-03 after 746 steps, step: 0.21144E-03 mylbfgs> Energy and RMS force= -1046.427287 0.3693956434E-03 after 747 steps, step: 0.70705E-04 mylbfgs> Energy and RMS force= -1046.427288 0.5189573702E-03 after 748 steps, step: 0.27524E-03 mylbfgs> Energy and RMS force= -1046.427289 0.6050043748E-03 after 749 steps, step: 0.51296E-03 mylbfgs> Energy and RMS force= -1046.427288 0.2126906566E-02 after 750 steps, step: 0.16605E-02 mylbfgs> Energy and RMS force= -1046.427290 0.4453152756E-03 after 751 steps, step: 0.27546E-03 mylbfgs> Energy and RMS force= -1046.427290 0.3679474660E-03 after 752 steps, step: 0.87793E-04 mylbfgs> Energy and RMS force= -1046.427291 0.5044803840E-03 after 753 steps, step: 0.42941E-03 mylbfgs> Energy and RMS force= -1046.427291 0.6993241674E-03 after 754 steps, step: 0.55561E-03 mylbfgs> Energy and RMS force= -1046.427292 0.9301672104E-03 after 755 steps, step: 0.11633E-02 mylbfgs> Energy and RMS force= -1046.427292 0.4235691173E-03 after 756 steps, step: 0.74656E-04 mylbfgs> Energy and RMS force= -1046.427293 0.5041676061E-03 after 757 steps, step: 0.95026E-04 mylbfgs> Energy and RMS force= -1046.427293 0.6306844933E-03 after 758 steps, step: 0.30807E-03 mylbfgs> Energy and RMS force= -1046.427294 0.1359889232E-02 after 759 steps, step: 0.94978E-03 mylbfgs> Energy and RMS force= -1046.427295 0.5328302460E-03 after 760 steps, step: 0.63229E-03 mylbfgs> Energy and RMS force= -1046.427295 0.3785541513E-03 after 761 steps, step: 0.31790E-03 mylbfgs> Energy and RMS force= -1046.427296 0.4571499042E-03 after 762 steps, step: 0.41493E-03 mylbfgs> Energy and RMS force= -1046.427296 0.7113508659E-03 after 763 steps, step: 0.48669E-03 mylbfgs> Energy and RMS force= -1046.427296 0.4913189552E-03 after 764 steps, step: 0.41038E-03 mylbfgs> Energy and RMS force= -1046.427297 0.4164685858E-03 after 765 steps, step: 0.33123E-03 mylbfgs> Energy and RMS force= -1046.427297 0.8066689332E-03 after 766 steps, step: 0.45407E-03 mylbfgs> Energy and RMS force= -1046.427298 0.5277133832E-03 after 767 steps, step: 0.16712E-03 mylbfgs> Energy and RMS force= -1046.427298 0.4585190442E-03 after 768 steps, step: 0.27382E-03 mylbfgs> Energy and RMS force= -1046.427299 0.4531814718E-03 after 769 steps, step: 0.48994E-03 mylbfgs> Energy and RMS force= -1046.427299 0.8624652525E-03 after 770 steps, step: 0.62431E-03 mylbfgs> Energy and RMS force= -1046.427299 0.4394226849E-03 after 771 steps, step: 0.24547E-03 mylbfgs> Energy and RMS force= -1046.427300 0.3843450785E-03 after 772 steps, step: 0.19292E-03 mylbfgs> Energy and RMS force= -1046.427300 0.4418009512E-03 after 773 steps, step: 0.23077E-03 mylbfgs> Energy and RMS force= -1046.427300 0.7054492580E-03 after 774 steps, step: 0.43436E-03 mylbfgs> Energy and RMS force= -1046.427301 0.4683385448E-03 after 775 steps, step: 0.50613E-03 mylbfgs> Energy and RMS force= -1046.427301 0.3553632863E-03 after 776 steps, step: 0.22838E-03 mylbfgs> Energy and RMS force= -1046.427302 0.5978147106E-03 after 777 steps, step: 0.43438E-03 mylbfgs> Energy and RMS force= -1046.427302 0.5348634789E-03 after 778 steps, step: 0.30652E-03 mylbfgs> Energy and RMS force= -1046.427302 0.4081968077E-03 after 779 steps, step: 0.12561E-03 mylbfgs> Energy and RMS force= -1046.427303 0.4623875764E-03 after 780 steps, step: 0.55459E-03 mylbfgs> Energy and RMS force= -1046.427303 0.7066564193E-03 after 781 steps, step: 0.31005E-03 mylbfgs> Energy and RMS force= -1046.427303 0.4397728886E-03 after 782 steps, step: 0.40301E-04 mylbfgs> Energy and RMS force= -1046.427304 0.3765897987E-03 after 783 steps, step: 0.26016E-03 mylbfgs> Energy and RMS force= -1046.427304 0.4236299333E-03 after 784 steps, step: 0.27157E-03 mylbfgs> Energy and RMS force= -1046.427304 0.4738236582E-03 after 785 steps, step: 0.58732E-03 mylbfgs> Energy and RMS force= -1046.427304 0.1801556302E-02 after 786 steps, step: 0.99331E-03 mylbfgs> Energy and RMS force= -1046.427305 0.3141006141E-03 after 787 steps, step: 0.33814E-03 mylbfgs> Energy and RMS force= -1046.427305 0.2681559591E-03 after 788 steps, step: 0.17439E-04 mylbfgs> Energy and RMS force= -1046.427305 0.3776518943E-03 after 789 steps, step: 0.24502E-03 mylbfgs> Energy and RMS force= -1046.427306 0.6968696024E-03 after 790 steps, step: 0.43039E-03 mylbfgs> Energy and RMS force= -1046.427306 0.4003594564E-03 after 791 steps, step: 0.43091E-03 mylbfgs> Energy and RMS force= -1046.427306 0.3103659540E-03 after 792 steps, step: 0.38229E-03 mylbfgs> Energy and RMS force= -1046.427307 0.4916289884E-03 after 793 steps, step: 0.40358E-03 mylbfgs> Energy and RMS force= -1046.427307 0.4280615090E-03 after 794 steps, step: 0.26253E-03 mylbfgs> Energy and RMS force= -1046.427307 0.3707596942E-03 after 795 steps, step: 0.22174E-03 mylbfgs> Energy and RMS force= -1046.427307 0.6755074529E-03 after 796 steps, step: 0.39932E-03 mylbfgs> Energy and RMS force= -1046.427308 0.3627476218E-03 after 797 steps, step: 0.11252E-03 mylbfgs> Energy and RMS force= -1046.427308 0.3434229946E-03 after 798 steps, step: 0.12394E-03 mylbfgs> Energy and RMS force= -1046.427308 0.3818452798E-03 after 799 steps, step: 0.34393E-03 mylbfgs> Energy and RMS force= -1046.427308 0.8551166991E-03 after 800 steps, step: 0.46010E-03 mylbfgs> Energy and RMS force= -1046.427309 0.3295928627E-03 after 801 steps, step: 0.11052E-03 mylbfgs> Energy and RMS force= -1046.427309 0.2404598607E-03 after 802 steps, step: 0.11179E-03 mylbfgs> Energy and RMS force= -1046.427309 0.3108646572E-03 after 803 steps, step: 0.17321E-03 mylbfgs> Energy and RMS force= -1046.427309 0.3446821462E-03 after 804 steps, step: 0.24834E-03 mylbfgs> Energy and RMS force= -1046.427309 0.1341653728E-02 after 805 steps, step: 0.62986E-03 mylbfgs> Energy and RMS force= -1046.427310 0.2860438174E-03 after 806 steps, step: 0.11015E-03 mylbfgs> Energy and RMS force= -1046.427310 0.2198044365E-03 after 807 steps, step: 0.19101E-04 mylbfgs> Energy and RMS force= -1046.427310 0.2860956117E-03 after 808 steps, step: 0.17468E-03 mylbfgs> Energy and RMS force= -1046.427310 0.3648947830E-03 after 809 steps, step: 0.25500E-03 mylbfgs> Energy and RMS force= -1046.427310 0.5840080419E-03 after 810 steps, step: 0.55586E-03 mylbfgs> Energy and RMS force= -1046.427310 0.2058923331E-03 after 811 steps, step: 0.63743E-04 mylbfgs> Energy and RMS force= -1046.427310 0.2189346406E-03 after 812 steps, step: 0.20802E-04 mylbfgs> Energy and RMS force= -1046.427311 0.2847806422E-03 after 813 steps, step: 0.10584E-03 mylbfgs> Energy and RMS force= -1046.427311 0.5889831451E-03 after 814 steps, step: 0.27801E-03 mylbfgs> Energy and RMS force= -1046.427311 0.2904463097E-03 after 815 steps, step: 0.25057E-03 mylbfgs> Energy and RMS force= -1046.427311 0.2273853765E-03 after 816 steps, step: 0.17078E-03 mylbfgs> Energy and RMS force= -1046.427311 0.3138563541E-03 after 817 steps, step: 0.23876E-03 mylbfgs> Energy and RMS force= -1046.427311 0.4999401762E-03 after 818 steps, step: 0.27545E-03 mylbfgs> Energy and RMS force= -1046.427312 0.2986569367E-03 after 819 steps, step: 0.11834E-03 mylbfgs> Energy and RMS force= -1046.427312 0.2297774812E-03 after 820 steps, step: 0.13578E-03 mylbfgs> Energy and RMS force= -1046.427312 0.2925773246E-03 after 821 steps, step: 0.11730E-03 mylbfgs> Energy and RMS force= -1046.427312 0.3929967704E-03 after 822 steps, step: 0.28041E-03 mylbfgs> Energy and RMS force= -1046.427312 0.3138641339E-03 after 823 steps, step: 0.23358E-03 mylbfgs> Energy and RMS force= -1046.427312 0.2651776628E-03 after 824 steps, step: 0.19965E-03 mylbfgs> Energy and RMS force= -1046.427312 0.3317924544E-03 after 825 steps, step: 0.21465E-03 mylbfgs> Energy and RMS force= -1046.427313 0.3127813941E-03 after 826 steps, step: 0.17489E-03 mylbfgs> Energy and RMS force= -1046.427313 0.3021758807E-03 after 827 steps, step: 0.23085E-03 mylbfgs> Energy and RMS force= -1046.427313 0.3535274129E-03 after 828 steps, step: 0.24260E-03 mylbfgs> Energy and RMS force= -1046.427313 0.2545445790E-03 after 829 steps, step: 0.58864E-04 mylbfgs> Energy and RMS force= -1046.427313 0.2726310356E-03 after 830 steps, step: 0.16831E-03 mylbfgs> Energy and RMS force= -1046.427313 0.3478055220E-03 after 831 steps, step: 0.21650E-03 mylbfgs> Energy and RMS force= -1046.427314 0.3252470768E-03 after 832 steps, step: 0.38143E-03 mylbfgs> Energy and RMS force= -1046.427314 0.2698055173E-03 after 833 steps, step: 0.20067E-03 mylbfgs> Energy and RMS force= -1046.427314 0.3079587161E-03 after 834 steps, step: 0.24625E-03 mylbfgs> Energy and RMS force= -1046.427314 0.3629696498E-03 after 835 steps, step: 0.15989E-03 mylbfgs> Energy and RMS force= -1046.427314 0.2533100751E-03 after 836 steps, step: 0.10346E-03 mylbfgs> Energy and RMS force= -1046.427314 0.2785025746E-03 after 837 steps, step: 0.20877E-03 mylbfgs> Energy and RMS force= -1046.427314 0.3184581775E-03 after 838 steps, step: 0.17331E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2568580540E-03 after 839 steps, step: 0.21509E-03 mylbfgs> Energy and RMS force= -1046.427315 0.3735405807E-03 after 840 steps, step: 0.32430E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2751513350E-03 after 841 steps, step: 0.13993E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2617588465E-03 after 842 steps, step: 0.66047E-04 mylbfgs> Energy and RMS force= -1046.427315 0.3338223981E-03 after 843 steps, step: 0.22107E-03 mylbfgs> Energy and RMS force= -1046.427315 0.5053543922E-03 after 844 steps, step: 0.29931E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2448154596E-03 after 845 steps, step: 0.36734E-04 mylbfgs> Energy and RMS force= -1046.427315 0.2121291605E-03 after 846 steps, step: 0.13373E-03 mylbfgs> Energy and RMS force= -1046.427316 0.2624832607E-03 after 847 steps, step: 0.19290E-03 mylbfgs> Energy and RMS force= -1046.427316 0.3174730617E-03 after 848 steps, step: 0.32861E-03 mylbfgs> Energy and RMS force= -1046.427316 0.1007369500E-02 after 849 steps, step: 0.70716E-03 mylbfgs> Energy and RMS force= -1046.427316 0.2169185899E-03 after 850 steps, step: 0.22819E-03 mylbfgs> Energy and RMS force= -1046.427316 0.1799087751E-03 after 851 steps, step: 0.25242E-04 mylbfgs> Energy and RMS force= -1046.427316 0.2463154775E-03 after 852 steps, step: 0.11296E-03 mylbfgs> Energy and RMS force= -1046.427316 0.3080161791E-03 after 853 steps, step: 0.24326E-03 mylbfgs> Energy and RMS force= -1046.427316 0.6478394320E-03 after 854 steps, step: 0.61475E-03 mylbfgs> Energy and RMS force= -1046.427317 0.1852689851E-03 after 855 steps, step: 0.64647E-04 mylbfgs> Energy and RMS force= -1046.427317 0.1738035439E-03 after 856 steps, step: 0.28091E-04 mylbfgs> Energy and RMS force= -1046.427317 0.2357278435E-03 after 857 steps, step: 0.12992E-03 mylbfgs> Energy and RMS force= -1046.427317 0.3978349708E-03 after 858 steps, step: 0.22204E-03 mylbfgs> Energy and RMS force= -1046.427317 0.2324725771E-03 after 859 steps, step: 0.24859E-03 mylbfgs> Energy and RMS force= -1046.427317 0.1678277051E-03 after 860 steps, step: 0.93273E-04 mylbfgs> Energy and RMS force= -1046.427317 0.2549320710E-03 after 861 steps, step: 0.13838E-03 mylbfgs> Energy and RMS force= -1046.427317 0.3179055054E-03 after 862 steps, step: 0.14735E-03 mylbfgs> Energy and RMS force= -1046.427317 0.2406843171E-03 after 863 steps, step: 0.10237E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2640470383E-03 after 864 steps, step: 0.27596E-03 mylbfgs> Energy and RMS force= -1046.427318 0.3455525591E-03 after 865 steps, step: 0.17968E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2460021542E-03 after 866 steps, step: 0.38886E-04 mylbfgs> Energy and RMS force= -1046.427318 0.1880306510E-03 after 867 steps, step: 0.19991E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2159317310E-03 after 868 steps, step: 0.13126E-03 mylbfgs> Energy and RMS force= -1046.427318 0.3758932607E-03 after 869 steps, step: 0.45066E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2512895692E-03 after 870 steps, step: 0.13618E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2001463995E-03 after 871 steps, step: 0.21667E-04 mylbfgs> Energy and RMS force= -1046.427318 0.2284262162E-03 after 872 steps, step: 0.92538E-04 mylbfgs> Energy and RMS force= -1046.427318 0.3312266553E-03 after 873 steps, step: 0.21019E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2223091936E-03 after 874 steps, step: 0.12781E-03 mylbfgs> Energy and RMS force= -1046.427319 0.1869230037E-03 after 875 steps, step: 0.26523E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2397077703E-03 after 876 steps, step: 0.15155E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2303169814E-03 after 877 steps, step: 0.20023E-03 mylbfgs> Energy and RMS force= -1046.427319 0.5860148361E-03 after 878 steps, step: 0.37028E-03 mylbfgs> Energy and RMS force= -1046.427319 0.1978994390E-03 after 879 steps, step: 0.82164E-04 mylbfgs> Energy and RMS force= -1046.427319 0.1593702717E-03 after 880 steps, step: 0.21595E-04 mylbfgs> Energy and RMS force= -1046.427319 0.2035180084E-03 after 881 steps, step: 0.10580E-03 mylbfgs> Energy and RMS force= -1046.427319 0.4704098385E-03 after 882 steps, step: 0.27346E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2290938784E-03 after 883 steps, step: 0.15378E-03 mylbfgs> Energy and RMS force= -1046.427319 0.1653142810E-03 after 884 steps, step: 0.21168E-03 mylbfgs> Energy and RMS force= -1046.427320 0.2099007232E-03 after 885 steps, step: 0.18703E-03 mylbfgs> Energy and RMS force= -1046.427320 0.3177626706E-03 after 886 steps, step: 0.30560E-03 mylbfgs> Energy and RMS force= -1046.427320 0.4187985631E-03 after 887 steps, step: 0.47909E-03 mylbfgs> Energy and RMS force= -1046.427320 0.1682406977E-03 after 888 steps, step: 0.77549E-04 mylbfgs> Energy and RMS force= -1046.427320 0.1702935931E-03 after 889 steps, step: 0.54009E-04 mylbfgs> Energy and RMS force= -1046.427320 0.1985136482E-03 after 890 steps, step: 0.72959E-04 mylbfgs> Energy and RMS force= -1046.427320 0.5603160980E-03 after 891 steps, step: 0.30682E-03 mylbfgs> Energy and RMS force= -1046.427320 0.1812410407E-03 after 892 steps, step: 0.13290E-03 mylbfgs> Energy and RMS force= -1046.427320 0.1457839845E-03 after 893 steps, step: 0.11825E-03 mylbfgs> Energy and RMS force= -1046.427320 0.1868902154E-03 after 894 steps, step: 0.20048E-03 mylbfgs> Energy and RMS force= -1046.427320 0.2544275656E-03 after 895 steps, step: 0.23837E-03 mylbfgs> Energy and RMS force= -1046.427321 0.3977099328E-03 after 896 steps, step: 0.44583E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1710968950E-03 after 897 steps, step: 0.50433E-04 mylbfgs> Energy and RMS force= -1046.427321 0.1806517609E-03 after 898 steps, step: 0.55713E-04 mylbfgs> Energy and RMS force= -1046.427321 0.2134604079E-03 after 899 steps, step: 0.77816E-04 mylbfgs> Energy and RMS force= -1046.427321 0.5634244968E-03 after 900 steps, step: 0.32886E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2030000207E-03 after 901 steps, step: 0.13962E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1636744150E-03 after 902 steps, step: 0.16581E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2142694199E-03 after 903 steps, step: 0.25918E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2601026590E-03 after 904 steps, step: 0.28332E-03 mylbfgs> Energy and RMS force= -1046.427321 0.6073524993E-03 after 905 steps, step: 0.55941E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1714016873E-03 after 906 steps, step: 0.16907E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1600543215E-03 after 907 steps, step: 0.73166E-04 mylbfgs> Energy and RMS force= -1046.427322 0.2185944285E-03 after 908 steps, step: 0.54678E-04 mylbfgs> Energy and RMS force= -1046.427322 0.3606243703E-03 after 909 steps, step: 0.25337E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2311585823E-03 after 910 steps, step: 0.38785E-03 mylbfgs> Energy and RMS force= -1046.427322 0.1651658277E-03 after 911 steps, step: 0.23209E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2533858782E-03 after 912 steps, step: 0.38817E-03 mylbfgs> Energy and RMS force= -1046.427322 0.3064659391E-03 after 913 steps, step: 0.20784E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2358319752E-03 after 914 steps, step: 0.10587E-03 mylbfgs> Energy and RMS force= -1046.427322 0.3558676269E-03 after 915 steps, step: 0.19752E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2338490402E-03 after 916 steps, step: 0.61774E-04 mylbfgs> Energy and RMS force= -1046.427322 0.1934768952E-03 after 917 steps, step: 0.31210E-04 mylbfgs> Energy and RMS force= -1046.427323 0.2637723261E-03 after 918 steps, step: 0.39385E-03 mylbfgs> Energy and RMS force= -1046.427323 0.4248163819E-03 after 919 steps, step: 0.36842E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2214282254E-03 after 920 steps, step: 0.25647E-04 mylbfgs> Energy and RMS force= -1046.427323 0.1579094812E-03 after 921 steps, step: 0.14356E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2102123553E-03 after 922 steps, step: 0.19143E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2270400863E-03 after 923 steps, step: 0.27618E-03 mylbfgs> Energy and RMS force= -1046.427323 0.1074151006E-02 after 924 steps, step: 0.72391E-03 mylbfgs> Energy and RMS force= -1046.427323 0.1825991028E-03 after 925 steps, step: 0.22806E-03 mylbfgs> Energy and RMS force= -1046.427323 0.1433219480E-03 after 926 steps, step: 0.13521E-04 mylbfgs> Energy and RMS force= -1046.427323 0.1849673663E-03 after 927 steps, step: 0.18232E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2455006565E-03 after 928 steps, step: 0.25507E-03 mylbfgs> Energy and RMS force= -1046.427323 0.4382979762E-03 after 929 steps, step: 0.58208E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1507811001E-03 after 930 steps, step: 0.50489E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1539419297E-03 after 931 steps, step: 0.16606E-04 mylbfgs> Energy and RMS force= -1046.427324 0.2011437976E-03 after 932 steps, step: 0.11931E-03 mylbfgs> Energy and RMS force= -1046.427324 0.5093140179E-03 after 933 steps, step: 0.29905E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1816351866E-03 after 934 steps, step: 0.95005E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1347258597E-03 after 935 steps, step: 0.97539E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1759756422E-03 after 936 steps, step: 0.16317E-03 mylbfgs> Energy and RMS force= -1046.427324 0.2037373462E-03 after 937 steps, step: 0.21509E-03 mylbfgs> Energy and RMS force= -1046.427324 0.6058934291E-03 after 938 steps, step: 0.44109E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1647809775E-03 after 939 steps, step: 0.21354E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1168655350E-03 after 940 steps, step: 0.29116E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1587966329E-03 after 941 steps, step: 0.73126E-04 mylbfgs> Energy and RMS force= -1046.427324 0.2059072651E-03 after 942 steps, step: 0.15421E-03 mylbfgs> Energy and RMS force= -1046.427324 0.2827311692E-03 after 943 steps, step: 0.38632E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1412996457E-03 after 944 steps, step: 0.77577E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1517893860E-03 after 945 steps, step: 0.66436E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1777171800E-03 after 946 steps, step: 0.10947E-03 mylbfgs> Energy and RMS force= -1046.427325 0.3650618104E-03 after 947 steps, step: 0.20479E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1245874883E-03 after 948 steps, step: 0.35957E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1048778774E-03 after 949 steps, step: 0.32197E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1377455168E-03 after 950 steps, step: 0.70677E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1833497979E-03 after 951 steps, step: 0.14858E-03 mylbfgs> Energy and RMS force= -1046.427325 0.2589549147E-03 after 952 steps, step: 0.27491E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1235838990E-03 after 953 steps, step: 0.40778E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1494080888E-03 after 954 steps, step: 0.48611E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1723111222E-03 after 955 steps, step: 0.85604E-04 mylbfgs> Energy and RMS force= -1046.427325 0.4311287338E-03 after 956 steps, step: 0.24487E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1329357620E-03 after 957 steps, step: 0.64456E-04 mylbfgs> Energy and RMS force= -1046.427325 0.9871264840E-04 after 958 steps, step: 0.43824E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1380760138E-03 after 959 steps, step: 0.99920E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1653688453E-03 after 960 steps, step: 0.13468E-03 mylbfgs> Energy and RMS force= -1046.427325 0.4152280076E-03 after 961 steps, step: 0.34390E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1238805060E-03 after 962 steps, step: 0.26673E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1125566700E-03 after 963 steps, step: 0.15057E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1489785222E-03 after 964 steps, step: 0.63119E-04 mylbfgs> Energy and RMS force= -1046.427325 0.2016362810E-03 after 965 steps, step: 0.14613E-03 mylbfgs> Energy and RMS force= -1046.427325 0.2240891591E-03 after 966 steps, step: 0.29244E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1102255722E-03 after 967 steps, step: 0.42172E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1373109707E-03 after 968 steps, step: 0.68073E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1620621237E-03 after 969 steps, step: 0.92611E-04 mylbfgs> Energy and RMS force= -1046.427326 0.4109609730E-03 after 970 steps, step: 0.26501E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1269211351E-03 after 971 steps, step: 0.41146E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1092323808E-03 after 972 steps, step: 0.28119E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1508739593E-03 after 973 steps, step: 0.90247E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1781203679E-03 after 974 steps, step: 0.16395E-03 mylbfgs> Energy and RMS force= -1046.427326 0.4605813271E-03 after 975 steps, step: 0.38294E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1167208592E-03 after 976 steps, step: 0.42207E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1000242195E-03 after 977 steps, step: 0.12848E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1384803411E-03 after 978 steps, step: 0.79672E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1817655227E-03 after 979 steps, step: 0.14163E-03 mylbfgs> Energy and RMS force= -1046.427326 0.2592299649E-03 after 980 steps, step: 0.30741E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1122275163E-03 after 981 steps, step: 0.32250E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1250372278E-03 after 982 steps, step: 0.42480E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1484591141E-03 after 983 steps, step: 0.81807E-04 mylbfgs> Energy and RMS force= -1046.427326 0.3489663400E-03 after 984 steps, step: 0.21901E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1272437875E-03 after 985 steps, step: 0.90123E-04 mylbfgs> Energy and RMS force= -1046.427326 0.9993959745E-04 after 986 steps, step: 0.57099E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1315662667E-03 after 987 steps, step: 0.94878E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1522224113E-03 after 988 steps, step: 0.13258E-03 mylbfgs> Energy and RMS force= -1046.427326 0.3187364046E-03 after 989 steps, step: 0.27211E-03 mylbfgs> Energy and RMS force= -1046.427326 0.9692050266E-04 after 990 steps, step: 0.33053E-04 mylbfgs> Energy and RMS force= -1046.427326 0.9723821968E-04 after 991 steps, step: 0.10966E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1325599499E-03 after 992 steps, step: 0.52261E-04 mylbfgs> Energy and RMS force= -1046.427326 0.2031789351E-03 after 993 steps, step: 0.14613E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1602661599E-03 after 994 steps, step: 0.22528E-03 mylbfgs> Energy and RMS force= -1046.427326 0.9935200946E-04 after 995 steps, step: 0.70686E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1369378591E-03 after 996 steps, step: 0.12445E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1706944009E-03 after 997 steps, step: 0.94099E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1311761911E-03 after 998 steps, step: 0.14084E-03 mylbfgs> Energy and RMS force= -1046.427327 0.2288350653E-03 after 999 steps, step: 0.15780E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1100741408E-03 after 1000 steps, step: 0.66883E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1036626241E-03 after 1001 steps, step: 0.20744E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1288544056E-03 after 1002 steps, step: 0.88688E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2534759486E-03 after 1003 steps, step: 0.17315E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1081670033E-03 after 1004 steps, step: 0.13153E-04 mylbfgs> Energy and RMS force= -1046.427327 0.9295273644E-04 after 1005 steps, step: 0.54674E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1251716926E-03 after 1006 steps, step: 0.99094E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2371171955E-03 after 1007 steps, step: 0.14481E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1764334878E-03 after 1008 steps, step: 0.18520E-03 mylbfgs> Energy and RMS force= -1046.427327 0.9368566331E-04 after 1009 steps, step: 0.14674E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1126571327E-03 after 1010 steps, step: 0.15792E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1522839807E-03 after 1011 steps, step: 0.52670E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1115266581E-03 after 1012 steps, step: 0.11704E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1067103124E-03 after 1013 steps, step: 0.12498E-03 mylbfgs> Energy and RMS force= -1046.427327 0.2278126590E-03 after 1014 steps, step: 0.17804E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1439914233E-03 after 1015 steps, step: 0.53049E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1045646933E-03 after 1016 steps, step: 0.27118E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1109501763E-03 after 1017 steps, step: 0.27130E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1632655801E-03 after 1018 steps, step: 0.86221E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1576881928E-03 after 1019 steps, step: 0.14800E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1660821467E-03 after 1020 steps, step: 0.17215E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1164036901E-03 after 1021 steps, step: 0.79861E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1334053366E-03 after 1022 steps, step: 0.47851E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1492761122E-03 after 1023 steps, step: 0.37079E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1344725515E-03 after 1024 steps, step: 0.75694E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2702724514E-03 after 1025 steps, step: 0.11496E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1171573893E-03 after 1026 steps, step: 0.12318E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1068348295E-03 after 1027 steps, step: 0.22946E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1287041898E-03 after 1028 steps, step: 0.78319E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2067184017E-03 after 1029 steps, step: 0.10608E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1075323761E-03 after 1030 steps, step: 0.94237E-04 mylbfgs> Energy and RMS force= -1046.427327 0.9527103259E-04 after 1031 steps, step: 0.37179E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1445530001E-03 after 1032 steps, step: 0.62738E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2241221358E-03 after 1033 steps, step: 0.72077E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1312913604E-03 after 1034 steps, step: 0.41448E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1045824013E-03 after 1035 steps, step: 0.60639E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1323488722E-03 after 1036 steps, step: 0.51811E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1731167137E-03 after 1037 steps, step: 0.12198E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1461500016E-03 after 1038 steps, step: 0.99093E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1035834647E-03 after 1039 steps, step: 0.31407E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1290743604E-03 after 1040 steps, step: 0.39012E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1359512139E-03 after 1041 steps, step: 0.43256E-04 mylbfgs> Energy and RMS force= -1046.427328 0.2209030442E-03 after 1042 steps, step: 0.10948E-03 mylbfgs> Energy and RMS force= -1046.427328 0.1200428754E-03 after 1043 steps, step: 0.68937E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1070270279E-03 after 1044 steps, step: 0.17051E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1328329387E-03 after 1045 steps, step: 0.72818E-04 mylbfgs> Energy and RMS force= -1046.427328 0.2451145098E-03 after 1046 steps, step: 0.10980E-03 mylbfgs> Energy and RMS force= -1046.427328 0.1199996960E-03 after 1047 steps, step: 0.41479E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9287536700E-04 after 1048 steps, step: 0.65068E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1229230877E-03 after 1049 steps, step: 0.58439E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1389363981E-03 after 1050 steps, step: 0.99538E-04 mylbfgs> Energy and RMS force= -1046.427328 0.5623654294E-03 after 1051 steps, step: 0.19119E-03 mylbfgs> Energy and RMS force= -1046.427328 0.1053445447E-03 after 1052 steps, step: 0.64966E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7103785207E-04 after 1053 steps, step: 0.11294E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9586061716E-04 after 1054 steps, step: 0.36378E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1091489666E-03 after 1055 steps, step: 0.51822E-04 mylbfgs> Energy and RMS force= -1046.427328 0.3885572679E-03 after 1056 steps, step: 0.16941E-03 mylbfgs> Energy and RMS force= -1046.427328 0.8478349515E-04 after 1057 steps, step: 0.16136E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6983453133E-04 after 1058 steps, step: 0.13749E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9382839216E-04 after 1059 steps, step: 0.49599E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1232457834E-03 after 1060 steps, step: 0.52981E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1440614089E-03 after 1061 steps, step: 0.11048E-03 mylbfgs> Energy and RMS force= -1046.427328 0.7765701950E-04 after 1062 steps, step: 0.11423E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1058572674E-03 after 1063 steps, step: 0.20354E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1219686346E-03 after 1064 steps, step: 0.44343E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1320300588E-03 after 1065 steps, step: 0.12657E-03 mylbfgs> Energy and RMS force= -1046.427328 0.6978069911E-03 after 1066 steps, step: 0.27288E-03 mylbfgs> Energy and RMS force= -1046.427328 0.8223619551E-04 after 1067 steps, step: 0.10130E-03 mylbfgs> Energy and RMS force= -1046.427328 0.6643832745E-04 after 1068 steps, step: 0.90592E-05 mylbfgs> Energy and RMS force= -1046.427328 0.9209435120E-04 after 1069 steps, step: 0.56306E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1911106615E-03 after 1070 steps, step: 0.58772E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1002331167E-03 after 1071 steps, step: 0.42404E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6530144289E-04 after 1072 steps, step: 0.52005E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7603643282E-04 after 1073 steps, step: 0.32904E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1620251122E-03 after 1074 steps, step: 0.74043E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8164116112E-04 after 1075 steps, step: 0.18851E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7126672751E-04 after 1076 steps, step: 0.18036E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8761015605E-04 after 1077 steps, step: 0.32342E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1700570421E-03 after 1078 steps, step: 0.55760E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8954696058E-04 after 1079 steps, step: 0.40538E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7252147468E-04 after 1080 steps, step: 0.40960E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8537066482E-04 after 1081 steps, step: 0.43319E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1219762127E-03 after 1082 steps, step: 0.65929E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1160627445E-03 after 1083 steps, step: 0.10501E-03 mylbfgs> Energy and RMS force= -1046.427328 0.7579057745E-04 after 1084 steps, step: 0.14902E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9547933110E-04 after 1085 steps, step: 0.25272E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1177698390E-03 after 1086 steps, step: 0.28369E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9922607246E-04 after 1087 steps, step: 0.40471E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1545396934E-03 after 1088 steps, step: 0.12760E-03 mylbfgs> Energy and RMS force= -1046.427328 0.1530503823E-03 after 1089 steps, step: 0.96212E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8657818479E-04 after 1090 steps, step: 0.12801E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7496954403E-04 after 1091 steps, step: 0.21597E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9645514506E-04 after 1092 steps, step: 0.52916E-04 mylbfgs> Energy and RMS force= -1046.427328 0.2307025217E-03 after 1093 steps, step: 0.11408E-03 mylbfgs> Energy and RMS force= -1046.427328 0.9574880029E-04 after 1094 steps, step: 0.53524E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7735696705E-04 after 1095 steps, step: 0.39183E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9854266897E-04 after 1096 steps, step: 0.59042E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1047872869E-03 after 1097 steps, step: 0.66985E-04 mylbfgs> Energy and RMS force= -1046.427328 0.3610164653E-03 after 1098 steps, step: 0.15693E-03 mylbfgs> Energy and RMS force= -1046.427328 0.7848041808E-04 after 1099 steps, step: 0.39645E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6797089794E-04 after 1100 steps, step: 0.56315E-05 mylbfgs> Energy and RMS force= -1046.427328 0.9857594179E-04 after 1101 steps, step: 0.48984E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1713389892E-03 after 1102 steps, step: 0.80566E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9237564410E-04 after 1103 steps, step: 0.80248E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6976044097E-04 after 1104 steps, step: 0.64745E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8839219440E-04 after 1105 steps, step: 0.60357E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1676702237E-03 after 1106 steps, step: 0.79827E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9141755831E-04 after 1107 steps, step: 0.32911E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7196122948E-04 after 1108 steps, step: 0.13225E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8434124739E-04 after 1109 steps, step: 0.27675E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1270888728E-03 after 1110 steps, step: 0.55189E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8259591471E-04 after 1111 steps, step: 0.54189E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7167506628E-04 after 1112 steps, step: 0.67420E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1128924462E-03 after 1113 steps, step: 0.63337E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9197239776E-04 after 1114 steps, step: 0.37854E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8154130822E-04 after 1115 steps, step: 0.31919E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1213282766E-03 after 1116 steps, step: 0.46245E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1006106518E-03 after 1117 steps, step: 0.43824E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8031634851E-04 after 1118 steps, step: 0.25168E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9289887061E-04 after 1119 steps, step: 0.72829E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1057859672E-03 after 1120 steps, step: 0.49464E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9246430138E-04 after 1121 steps, step: 0.41375E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1139406272E-03 after 1122 steps, step: 0.89871E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1261943428E-03 after 1123 steps, step: 0.43186E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7637452775E-04 after 1124 steps, step: 0.91812E-05 mylbfgs> Energy and RMS force= -1046.427328 0.6868070425E-04 after 1125 steps, step: 0.15714E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7750143270E-04 after 1126 steps, step: 0.33244E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1712856839E-03 after 1127 steps, step: 0.99355E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7163800296E-04 after 1128 steps, step: 0.72182E-04 mylbfgs> Energy and RMS force= -1046.427328 0.5857552633E-04 after 1129 steps, step: 0.14521E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8544897880E-04 after 1130 steps, step: 0.32478E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1434636226E-03 after 1131 steps, step: 0.45875E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7969840092E-04 after 1132 steps, step: 0.95554E-05 mylbfgs> Energy and RMS force= -1046.427328 0.6734458245E-04 after 1133 steps, step: 0.39360E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7431712452E-04 after 1134 steps, step: 0.38569E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9536915030E-04 after 1135 steps, step: 0.95947E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3354595843E-03 after 1136 steps, step: 0.17652E-03 mylbfgs> Energy and RMS force= -1046.427329 0.6279859124E-04 after 1137 steps, step: 0.65392E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5205388057E-04 after 1138 steps, step: 0.79065E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7077517281E-04 after 1139 steps, step: 0.22611E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1682043378E-03 after 1140 steps, step: 0.51194E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7423909762E-04 after 1141 steps, step: 0.33920E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5042132578E-04 after 1142 steps, step: 0.49557E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5619691619E-04 after 1143 steps, step: 0.41990E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8071276777E-04 after 1144 steps, step: 0.55139E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1023035966E-03 after 1145 steps, step: 0.84517E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5753715207E-04 after 1146 steps, step: 0.12022E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6278964448E-04 after 1147 steps, step: 0.19492E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7956948671E-04 after 1148 steps, step: 0.21138E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9221769489E-04 after 1149 steps, step: 0.63478E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6111377123E-04 after 1150 steps, step: 0.47459E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6010030575E-04 after 1151 steps, step: 0.54241E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7349009685E-04 after 1152 steps, step: 0.39888E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7526411563E-04 after 1153 steps, step: 0.40319E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5845748963E-04 after 1154 steps, step: 0.13983E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5247621933E-04 after 1155 steps, step: 0.12080E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6607609381E-04 after 1156 steps, step: 0.25454E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9942648606E-04 after 1157 steps, step: 0.55681E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4970047779E-04 after 1158 steps, step: 0.18358E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5263553829E-04 after 1159 steps, step: 0.30313E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6615637898E-04 after 1160 steps, step: 0.32842E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1608452947E-03 after 1161 steps, step: 0.57265E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5549364871E-04 after 1162 steps, step: 0.16079E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4348432775E-04 after 1163 steps, step: 0.64760E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5805950138E-04 after 1164 steps, step: 0.13407E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7847469265E-04 after 1165 steps, step: 0.36646E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1233194155E-03 after 1166 steps, step: 0.77409E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5070439001E-04 after 1167 steps, step: 0.15001E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5181249224E-04 after 1168 steps, step: 0.17437E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6075164462E-04 after 1169 steps, step: 0.21029E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7323224944E-04 after 1170 steps, step: 0.42557E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2006410230E-03 after 1171 steps, step: 0.89193E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5011523353E-04 after 1172 steps, step: 0.20708E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4344776307E-04 after 1173 steps, step: 0.32818E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6296700147E-04 after 1174 steps, step: 0.25035E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1066650138E-03 after 1175 steps, step: 0.45512E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6274051090E-04 after 1176 steps, step: 0.45359E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5031716725E-04 after 1177 steps, step: 0.46628E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6553667388E-04 after 1178 steps, step: 0.44893E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8578263931E-04 after 1179 steps, step: 0.57090E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1502067626E-03 after 1180 steps, step: 0.93388E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5214148562E-04 after 1181 steps, step: 0.20754E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5199553707E-04 after 1182 steps, step: 0.76752E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7229888846E-04 after 1183 steps, step: 0.19070E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1487778447E-03 after 1184 steps, step: 0.63506E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7262497421E-04 after 1185 steps, step: 0.52189E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5635284416E-04 after 1186 steps, step: 0.56836E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6944491263E-04 after 1187 steps, step: 0.57049E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8241029993E-04 after 1188 steps, step: 0.59768E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1942334229E-03 after 1189 steps, step: 0.10770E-03 mylbfgs> Energy and RMS force= -1046.427329 0.5077315488E-04 after 1190 steps, step: 0.35356E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4432369437E-04 after 1191 steps, step: 0.16430E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5740866413E-04 after 1192 steps, step: 0.89197E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7609029215E-04 after 1193 steps, step: 0.35608E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1028221867E-03 after 1194 steps, step: 0.88077E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4925154732E-04 after 1195 steps, step: 0.28593E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5667169444E-04 after 1196 steps, step: 0.35727E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6998078077E-04 after 1197 steps, step: 0.34959E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1430379315E-03 after 1198 steps, step: 0.72704E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5437887839E-04 after 1199 steps, step: 0.10100E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5042756026E-04 after 1200 steps, step: 0.10522E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6359491004E-04 after 1201 steps, step: 0.16354E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6612298126E-04 after 1202 steps, step: 0.50274E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2561632766E-03 after 1203 steps, step: 0.10545E-03 mylbfgs> Energy and RMS force= -1046.427329 0.5012935558E-04 after 1204 steps, step: 0.15840E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3847329610E-04 after 1205 steps, step: 0.10584E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5406078210E-04 after 1206 steps, step: 0.39147E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7590868876E-04 after 1207 steps, step: 0.36747E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6953099683E-04 after 1208 steps, step: 0.62687E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4576574101E-04 after 1209 steps, step: 0.10180E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6118674332E-04 after 1210 steps, step: 0.16870E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7434890009E-04 after 1211 steps, step: 0.29203E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6651266072E-04 after 1212 steps, step: 0.68708E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6184659038E-04 after 1213 steps, step: 0.43579E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5995479710E-04 after 1214 steps, step: 0.36134E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6241255128E-04 after 1215 steps, step: 0.26132E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1069298169E-03 after 1216 steps, step: 0.46975E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4786568288E-04 after 1217 steps, step: 0.10265E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4864628589E-04 after 1218 steps, step: 0.90610E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6112707451E-04 after 1219 steps, step: 0.22945E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1360720061E-03 after 1220 steps, step: 0.61676E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5332848937E-04 after 1221 steps, step: 0.21270E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4184989145E-04 after 1222 steps, step: 0.23311E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5483062705E-04 after 1223 steps, step: 0.30115E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6293090276E-04 after 1224 steps, step: 0.40564E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2039207348E-03 after 1225 steps, step: 0.88349E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5302788057E-04 after 1226 steps, step: 0.76350E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3717116261E-04 after 1227 steps, step: 0.82802E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5002280231E-04 after 1228 steps, step: 0.17227E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5649614610E-04 after 1229 steps, step: 0.32129E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1795069439E-03 after 1230 steps, step: 0.10339E-03 mylbfgs> Energy and RMS force= -1046.427329 0.4328102741E-04 after 1231 steps, step: 0.11545E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3788030835E-04 after 1232 steps, step: 0.83921E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5138169206E-04 after 1233 steps, step: 0.29540E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6627733271E-04 after 1234 steps, step: 0.39402E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1196819195E-03 after 1235 steps, step: 0.86470E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4092760991E-04 after 1236 steps, step: 0.13116E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4092932005E-04 after 1237 steps, step: 0.72202E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5495847355E-04 after 1238 steps, step: 0.19947E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1128341854E-03 after 1239 steps, step: 0.43768E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4665018745E-04 after 1240 steps, step: 0.25509E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3612168486E-04 after 1241 steps, step: 0.27493E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4492297435E-04 after 1242 steps, step: 0.25541E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6183666234E-04 after 1243 steps, step: 0.38257E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9883123886E-04 after 1244 steps, step: 0.62209E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3857297745E-04 after 1245 steps, step: 0.11704E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4141831647E-04 after 1246 steps, step: 0.95355E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5067427518E-04 after 1247 steps, step: 0.12210E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5680094926E-04 after 1248 steps, step: 0.44134E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2363406646E-03 after 1249 steps, step: 0.10394E-03 mylbfgs> Energy and RMS force= -1046.427329 0.4142301922E-04 after 1250 steps, step: 0.24373E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3271284518E-04 after 1251 steps, step: 0.10167E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4561404237E-04 after 1252 steps, step: 0.39889E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5499552355E-04 after 1253 steps, step: 0.34842E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1206375566E-03 after 1254 steps, step: 0.85773E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3535231354E-04 after 1255 steps, step: 0.18666E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3543562001E-04 after 1256 steps, step: 0.81393E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4488392010E-04 after 1257 steps, step: 0.12220E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7824165473E-04 after 1258 steps, step: 0.38190E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3980708134E-04 after 1259 steps, step: 0.47848E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2784481190E-04 after 1260 steps, step: 0.20477E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3957720584E-04 after 1261 steps, step: 0.28668E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4990529707E-04 after 1262 steps, step: 0.18945E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3730436996E-04 after 1263 steps, step: 0.82885E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5259156556E-04 after 1264 steps, step: 0.17774E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4302601761E-04 after 1265 steps, step: 0.80691E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3574676314E-04 after 1266 steps, step: 0.51016E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4604170510E-04 after 1267 steps, step: 0.42761E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6236119029E-04 after 1268 steps, step: 0.25523E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3457633653E-04 after 1269 steps, step: 0.16370E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2591067027E-04 after 1270 steps, step: 0.76228E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3743305656E-04 after 1271 steps, step: 0.15236E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3822318057E-04 after 1272 steps, step: 0.25294E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1447845512E-03 after 1273 steps, step: 0.59788E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3068091539E-04 after 1274 steps, step: 0.44354E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1924838359E-04 after 1275 steps, step: 0.22200E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2577997396E-04 after 1276 steps, step: 0.13630E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3258201925E-04 after 1277 steps, step: 0.16117E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6832095014E-04 after 1278 steps, step: 0.43298E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2299692160E-04 after 1279 steps, step: 0.41803E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2374767904E-04 after 1280 steps, step: 0.21909E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3137290857E-04 after 1281 steps, step: 0.98141E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8780504833E-04 after 1282 steps, step: 0.32637E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2877950982E-04 after 1283 steps, step: 0.66803E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2185068569E-04 after 1284 steps, step: 0.10130E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2736795816E-04 after 1285 steps, step: 0.18538E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4442363061E-04 after 1286 steps, step: 0.23145E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2966895163E-04 after 1287 steps, step: 0.27862E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2196298985E-04 after 1288 steps, step: 0.42821E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3311471705E-04 after 1289 steps, step: 0.91365E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5100657087E-04 after 1290 steps, step: 0.14108E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3014946904E-04 after 1291 steps, step: 0.95191E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2414803460E-04 after 1292 steps, step: 0.27193E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2788184925E-04 after 1293 steps, step: 0.14352E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6565082574E-04 after 1294 steps, step: 0.42974E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2407234393E-04 after 1295 steps, step: 0.44368E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2180642520E-04 after 1296 steps, step: 0.62887E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2625675431E-04 after 1297 steps, step: 0.49009E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6591268269E-04 after 1298 steps, step: 0.17791E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2863247448E-04 after 1299 steps, step: 0.10443E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2120530686E-04 after 1300 steps, step: 0.17786E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2515838444E-04 after 1301 steps, step: 0.18857E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3012204440E-04 after 1302 steps, step: 0.22165E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9512765282E-04 after 1303 steps, step: 0.43920E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2196688355E-04 after 1304 steps, step: 0.16226E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1924584524E-04 after 1305 steps, step: 0.58588E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2541419417E-04 after 1306 steps, step: 0.54384E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3451535341E-04 after 1307 steps, step: 0.17332E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6216995504E-04 after 1308 steps, step: 0.42411E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2222585377E-04 after 1309 steps, step: 0.79299E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2235404686E-04 after 1310 steps, step: 0.10804E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3016265776E-04 after 1311 steps, step: 0.17440E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5530241667E-04 after 1312 steps, step: 0.25902E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2818376272E-04 after 1313 steps, step: 0.19288E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2015961866E-04 after 1314 steps, step: 0.59604E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2596450667E-04 after 1315 steps, step: 0.70863E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4146544454E-04 after 1316 steps, step: 0.12366E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2692541869E-04 after 1317 steps, step: 0.12182E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1970360781E-04 after 1318 steps, step: 0.22085E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2500109851E-04 after 1319 steps, step: 0.14509E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3087554577E-04 after 1320 steps, step: 0.21442E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2928662767E-04 after 1321 steps, step: 0.14788E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2371190650E-04 after 1322 steps, step: 0.94755E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2230681136E-04 after 1323 steps, step: 0.43364E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2606686753E-04 after 1324 steps, step: 0.60879E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3023545873E-04 after 1325 steps, step: 0.16378E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1916865400E-04 after 1326 steps, step: 0.16616E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2043242956E-04 after 1327 steps, step: 0.17259E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2563393403E-04 after 1328 steps, step: 0.11516E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2409327534E-04 after 1329 steps, step: 0.11761E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2341492341E-04 after 1330 steps, step: 0.78206E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2011246137E-04 after 1331 steps, step: 0.54258E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2149513392E-04 after 1332 steps, step: 0.70070E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4328779231E-04 after 1333 steps, step: 0.20731E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1886924358E-04 after 1334 steps, step: 0.11236E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1740138274E-04 after 1335 steps, step: 0.10412E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2153643218E-04 after 1336 steps, step: 0.13023E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3216526352E-04 after 1337 steps, step: 0.16325E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2149068524E-04 after 1338 steps, step: 0.17543E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1693934803E-04 after 1339 steps, step: 0.51194E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2262253069E-04 after 1340 steps, step: 0.67630E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2505970862E-04 after 1341 steps, step: 0.10423E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2023089302E-04 after 1342 steps, step: 0.16125E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2599517220E-04 after 1343 steps, step: 0.23794E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1981310009E-04 after 1344 steps, step: 0.82316E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1676285245E-04 after 1345 steps, step: 0.34582E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1879926840E-04 after 1346 steps, step: 0.69726E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2518407425E-04 after 1347 steps, step: 0.81330E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1725229331E-04 after 1348 steps, step: 0.52545E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1431831803E-04 after 1349 steps, step: 0.13485E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1640050037E-04 after 1350 steps, step: 0.95286E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2840821644E-04 after 1351 steps, step: 0.23274E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2332983520E-04 after 1352 steps, step: 0.10797E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1486055361E-04 after 1353 steps, step: 0.32318E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1338832717E-04 after 1354 steps, step: 0.51853E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1767073201E-04 after 1355 steps, step: 0.64478E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1616168113E-04 after 1356 steps, step: 0.11995E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2852523624E-04 after 1357 steps, step: 0.15476E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1248713440E-04 after 1358 steps, step: 0.72803E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1138966801E-04 after 1359 steps, step: 0.23461E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1405494426E-04 after 1360 steps, step: 0.38178E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3139713193E-04 after 1361 steps, step: 0.92654E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1193074609E-04 after 1362 steps, step: 0.19340E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9169891133E-05 after 1363 steps, step: 0.28526E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1144016550E-04 after 1364 steps, step: 0.47412E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1287040862E-04 after 1365 steps, step: 0.74364E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5169298017E-04 after 1366 steps, step: 0.18197E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1281171019E-04 after 1367 steps, step: 0.13256E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9055263653E-05 after 1368 steps, step: 0.95741E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1243740461E-04 after 1369 steps, step: 0.49024E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1476187347E-04 after 1370 steps, step: 0.85907E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7224535703E-04 after 1371 steps, step: 0.27251E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1228495171E-04 after 1372 steps, step: 0.58695E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9082842245E-05 after 1373 steps, step: 0.13380E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1120129883E-04 after 1374 steps, step: 0.69416E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2057028304E-04 after 1375 steps, step: 0.81497E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1234817352E-04 after 1376 steps, step: 0.10012E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9291779644E-05 after 1377 steps, step: 0.55165E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1781385333E-04 after 1378 steps, step: 0.59348E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1189204623E-04 after 1379 steps, step: 0.29867E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1131015433E-04 after 1380 steps, step: 0.35986E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1293064111E-04 after 1381 steps, step: 0.78468E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2715451084E-04 after 1382 steps, step: 0.10964E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1129057348E-04 after 1383 steps, step: 0.10570E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8754710593E-05 after 1384 steps, step: 0.21751E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1170635343E-04 after 1385 steps, step: 0.50299E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1233614514E-04 after 1386 steps, step: 0.72681E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5709765506E-04 after 1387 steps, step: 0.20234E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9942285411E-05 after 1388 steps, step: 0.51346E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7662642599E-05 after 1389 steps, step: 0.57961E-06 mylbfgs> Energy and RMS force= -1046.427329 0.9895855960E-05 after 1390 steps, step: 0.50007E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1335862178E-04 after 1391 steps, step: 0.68263E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2223072419E-04 after 1392 steps, step: 0.17106E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8889460806E-05 after 1393 steps, step: 0.10561E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9146233025E-05 after 1394 steps, step: 0.10102E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1183885136E-04 after 1395 steps, step: 0.40464E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2871368826E-04 after 1396 steps, step: 0.10543E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1081887697E-04 after 1397 steps, step: 0.38800E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8214464325E-05 after 1398 steps, step: 0.42989E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1004790605E-04 after 1399 steps, step: 0.57658E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1377184131E-04 after 1400 steps, step: 0.84479E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1927151355E-04 after 1401 steps, step: 0.13169E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8112224980E-05 after 1402 steps, step: 0.23357E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8922639422E-05 after 1403 steps, step: 0.15748E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1112958597E-04 after 1404 steps, step: 0.24191E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2348385222E-04 after 1405 steps, step: 0.92651E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1085356431E-04 after 1406 steps, step: 0.83670E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8613415050E-05 after 1407 steps, step: 0.60607E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1128747557E-04 after 1408 steps, step: 0.88455E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1814592881E-04 after 1409 steps, step: 0.88374E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1078706814E-04 after 1410 steps, step: 0.43977E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8022617162E-05 after 1411 steps, step: 0.32895E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1085132342E-04 after 1412 steps, step: 0.29599E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1200578043E-04 after 1413 steps, step: 0.54195E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9382225218E-05 after 1414 steps, step: 0.60449E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1173617455E-04 after 1415 steps, step: 0.89287E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1118362870E-04 after 1416 steps, step: 0.55691E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1025748635E-04 after 1417 steps, step: 0.24436E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1988389709E-04 after 1418 steps, step: 0.90756E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1088619045E-04 after 1419 steps, step: 0.40734E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7504000102E-05 after 1420 steps, step: 0.71404E-06 mylbfgs> Energy and RMS force= -1046.427329 0.6630865378E-05 after 1421 steps, step: 0.34058E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1287139438E-04 after 1422 steps, step: 0.66256E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9117191407E-05 after 1423 steps, step: 0.67971E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7836763792E-05 after 1424 steps, step: 0.61983E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1010128262E-04 after 1425 steps, step: 0.69438E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1071635852E-04 after 1426 steps, step: 0.42266E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8217893530E-05 after 1427 steps, step: 0.22309E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9142248530E-05 after 1428 steps, step: 0.33018E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9982054389E-05 after 1429 steps, step: 0.42223E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8059555893E-05 after 1430 steps, step: 0.43830E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1298850005E-04 after 1431 steps, step: 0.94104E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8806869007E-05 after 1432 steps, step: 0.46795E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7762084310E-05 after 1433 steps, step: 0.77586E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1349231682E-04 after 1434 steps, step: 0.49185E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1266185595E-04 after 1435 steps, step: 0.54805E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6553139720E-05 after 1436 steps, step: 0.63418E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4940410613E-05 after 1437 steps, step: 0.25152E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6756147057E-05 after 1438 steps, step: 0.40832E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1059190832E-04 after 1439 steps, step: 0.59208E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1023353566E-04 after 1440 steps, step: 0.90927E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5319809715E-05 after 1441 steps, step: 0.94846E-06 mylbfgs> Energy and RMS force= -1046.427329 0.6433665864E-05 after 1442 steps, step: 0.11331E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7675533730E-05 after 1443 steps, step: 0.23317E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1288020099E-04 after 1444 steps, step: 0.70525E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5246460869E-05 after 1445 steps, step: 0.24833E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5285299127E-05 after 1446 steps, step: 0.16708E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6753904393E-05 after 1447 steps, step: 0.28815E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1479743888E-04 after 1448 steps, step: 0.54386E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6368119799E-05 after 1449 steps, step: 0.11234E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5041827718E-05 after 1450 steps, step: 0.12854E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6566628723E-05 after 1451 steps, step: 0.19298E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7990518695E-05 after 1452 steps, step: 0.44934E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2655260623E-04 after 1453 steps, step: 0.10646E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6488912837E-05 after 1454 steps, step: 0.10448E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4587651490E-05 after 1455 steps, step: 0.83171E-06 mylbfgs> Energy and RMS force= -1046.427329 0.6026270889E-05 after 1456 steps, step: 0.30756E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7023647193E-05 after 1457 steps, step: 0.36704E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2363116512E-04 after 1458 steps, step: 0.10728E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5569041157E-05 after 1459 steps, step: 0.18391E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4410221274E-05 after 1460 steps, step: 0.51349E-06 mylbfgs> Energy and RMS force= -1046.427329 0.5956979101E-05 after 1461 steps, step: 0.23128E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8273580102E-05 after 1462 steps, step: 0.38714E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8022829331E-05 after 1463 steps, step: 0.74196E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4376047409E-05 after 1464 steps, step: 0.12628E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5078368053E-05 after 1465 steps, step: 0.12331E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6067735584E-05 after 1466 steps, step: 0.17589E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7142203694E-05 after 1467 steps, step: 0.41921E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5174097176E-05 after 1468 steps, step: 0.22533E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5181156203E-05 after 1469 steps, step: 0.17603E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6042511146E-05 after 1470 steps, step: 0.26691E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1238205627E-04 after 1471 steps, step: 0.52876E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4960073624E-05 after 1472 steps, step: 0.11487E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4219330566E-05 after 1473 steps, step: 0.12564E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5070841518E-05 after 1474 steps, step: 0.18893E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6040737342E-05 after 1475 steps, step: 0.35878E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1438841275E-04 after 1476 steps, step: 0.73670E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3873691447E-05 after 1477 steps, step: 0.15636E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3688834372E-05 after 1478 steps, step: 0.32481E-06 mylbfgs> Energy and RMS force= -1046.427329 0.5002629100E-05 after 1479 steps, step: 0.16747E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9814683637E-05 after 1480 steps, step: 0.35919E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4997735361E-05 after 1481 steps, step: 0.31426E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4081563562E-05 after 1482 steps, step: 0.29871E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5474114603E-05 after 1483 steps, step: 0.31107E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9462461965E-05 after 1484 steps, step: 0.46483E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5230020167E-05 after 1485 steps, step: 0.17581E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4440139865E-05 after 1486 steps, step: 0.15931E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5309090911E-05 after 1487 steps, step: 0.18737E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1023711446E-04 after 1488 steps, step: 0.44754E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4806817662E-05 after 1489 steps, step: 0.23580E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4244102037E-05 after 1490 steps, step: 0.20833E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5227992381E-05 after 1491 steps, step: 0.28182E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7617180695E-05 after 1492 steps, step: 0.39117E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5194029844E-05 after 1493 steps, step: 0.43597E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3722081692E-05 after 1494 steps, step: 0.81480E-06 mylbfgs> Energy and RMS force= -1046.427329 0.5374745593E-05 after 1495 steps, step: 0.17772E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8213253414E-05 after 1496 steps, step: 0.26290E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5061338136E-05 after 1497 steps, step: 0.17677E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3651730566E-05 after 1498 steps, step: 0.39482E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4383432291E-05 after 1499 steps, step: 0.18362E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6769069731E-05 after 1500 steps, step: 0.54617E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6629054784E-05 after 1501 steps, step: 0.29085E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4393480529E-05 after 1502 steps, step: 0.58456E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4823090719E-05 after 1503 steps, step: 0.11880E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5821583603E-05 after 1504 steps, step: 0.19859E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5782395678E-05 after 1505 steps, step: 0.54333E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1294721371E-04 after 1506 steps, step: 0.70244E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4507581676E-05 after 1507 steps, step: 0.43558E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3514646270E-05 after 1508 steps, step: 0.69354E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4835479356E-05 after 1509 steps, step: 0.21555E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5590083625E-05 after 1510 steps, step: 0.36472E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1656896287E-04 after 1511 steps, step: 0.88000E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4229420705E-05 after 1512 steps, step: 0.14928E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3535072167E-05 after 1513 steps, step: 0.42204E-06 mylbfgs> Energy and RMS force= -1046.427329 0.5085962308E-05 after 1514 steps, step: 0.26091E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5893693965E-05 after 1515 steps, step: 0.39967E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1755689743E-04 after 1516 steps, step: 0.11325E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3916613897E-05 after 1517 steps, step: 0.23744E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3328685369E-05 after 1518 steps, step: 0.30609E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4658262350E-05 after 1519 steps, step: 0.22045E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7231986575E-05 after 1520 steps, step: 0.35995E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5217205959E-05 after 1521 steps, step: 0.59658E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3862467018E-05 after 1522 steps, step: 0.30393E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6574959794E-05 after 1523 steps, step: 0.42851E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5867531648E-05 after 1524 steps, step: 0.21912E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4839098275E-05 after 1525 steps, step: 0.13822E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6721390106E-05 after 1526 steps, step: 0.48230E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6777571052E-05 after 1527 steps, step: 0.32794E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4941251530E-05 after 1528 steps, step: 0.83372E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4095913988E-05 after 1529 steps, step: 0.46880E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5506945629E-05 after 1530 steps, step: 0.23779E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4903875709E-05 after 1531 steps, step: 0.27228E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1177649479E-04 after 1532 steps, step: 0.71475E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3726610124E-05 after 1533 steps, step: 0.21810E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3306421655E-05 after 1534 steps, step: 0.62014E-06 mylbfgs> Energy and RMS force= -1046.427329 0.5183531046E-05 after 1535 steps, step: 0.24419E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1375770636E-04 after 1536 steps, step: 0.69549E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4076233128E-05 after 1537 steps, step: 0.84860E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3007381059E-05 after 1538 steps, step: 0.16006E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4063486866E-05 after 1539 steps, step: 0.43119E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4909035923E-05 after 1540 steps, step: 0.38627E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1233837632E-04 after 1541 steps, step: 0.94961E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3281619616E-05 after 1542 steps, step: 0.26708E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3083859628E-05 after 1543 steps, step: 0.10248E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4154500612E-05 after 1544 steps, step: 0.98468E-06 mylbfgs> Energy and RMS force= -1046.427329 0.7773726510E-05 after 1545 steps, step: 0.36959E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4831454826E-05 after 1546 steps, step: 0.56124E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3709291560E-05 after 1547 steps, step: 0.46796E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6415070407E-05 after 1548 steps, step: 0.71561E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5720909016E-05 after 1549 steps, step: 0.33322E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4508703535E-05 after 1550 steps, step: 0.78698E-06 mylbfgs> Energy and RMS force= -1046.427329 0.6574461090E-05 after 1551 steps, step: 0.25835E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5916263250E-05 after 1552 steps, step: 0.21873E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4269562218E-05 after 1553 steps, step: 0.99358E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3797839043E-05 after 1554 steps, step: 0.63614E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4786672451E-05 after 1555 steps, step: 0.30585E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4222133727E-05 after 1556 steps, step: 0.66625E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8751601015E-05 after 1557 steps, step: 0.43204E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4166553921E-05 after 1558 steps, step: 0.58471E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3243928908E-05 after 1559 steps, step: 0.59901E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3819136208E-05 after 1560 steps, step: 0.18990E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8645833075E-05 after 1561 steps, step: 0.55363E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4183062474E-05 after 1562 steps, step: 0.45090E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3269627084E-05 after 1563 steps, step: 0.22030E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4371921135E-05 after 1564 steps, step: 0.36133E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7593879408E-05 after 1565 steps, step: 0.43007E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4742394019E-05 after 1566 steps, step: 0.17105E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3650546405E-05 after 1567 steps, step: 0.33436E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4701732846E-05 after 1568 steps, step: 0.26536E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4048251718E-05 after 1569 steps, step: 0.49771E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4578420726E-05 after 1570 steps, step: 0.35981E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3796092330E-05 after 1571 steps, step: 0.32469E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3207006032E-05 after 1572 steps, step: 0.10273E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3031137921E-05 after 1573 steps, step: 0.12686E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4776653101E-05 after 1574 steps, step: 0.22582E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2806742258E-05 after 1575 steps, step: 0.13260E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2560812323E-05 after 1576 steps, step: 0.16112E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3131946638E-05 after 1577 steps, step: 0.19586E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6351784019E-05 after 1578 steps, step: 0.36085E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3040064142E-05 after 1579 steps, step: 0.71731E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2790340010E-05 after 1580 steps, step: 0.58990E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3218353964E-05 after 1581 steps, step: 0.12777E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6158367925E-05 after 1582 steps, step: 0.32494E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2785709476E-05 after 1583 steps, step: 0.24107E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2240466639E-05 after 1584 steps, step: 0.13129E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3067842050E-05 after 1585 steps, step: 0.18577E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5231130229E-05 after 1586 steps, step: 0.23335E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2742150157E-05 after 1587 steps, step: 0.52096E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2248105731E-05 after 1588 steps, step: 0.89534E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2641553559E-05 after 1589 steps, step: 0.93875E-06 mylbfgs> Energy and RMS force= -1046.427329 0.6265234031E-05 after 1590 steps, step: 0.30650E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2700799934E-05 after 1591 steps, step: 0.17050E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2357034487E-05 after 1592 steps, step: 0.10231E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2948592843E-05 after 1593 steps, step: 0.18136E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5086339876E-05 after 1594 steps, step: 0.25842E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2951494812E-05 after 1595 steps, step: 0.25028E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2422047571E-05 after 1596 steps, step: 0.14225E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4085441270E-05 after 1597 steps, step: 0.22639E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4009116712E-05 after 1598 steps, step: 0.20886E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3013409562E-05 after 1599 steps, step: 0.13922E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4295120727E-05 after 1600 steps, step: 0.37427E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4099488690E-05 after 1601 steps, step: 0.18632E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3158277067E-05 after 1602 steps, step: 0.50228E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3391044737E-05 after 1603 steps, step: 0.32605E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4434016847E-05 after 1604 steps, step: 0.19575E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3388678868E-05 after 1605 steps, step: 0.88360E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3205929189E-05 after 1606 steps, step: 0.40111E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4406151354E-05 after 1607 steps, step: 0.16387E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2844195559E-05 after 1608 steps, step: 0.18340E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2367352504E-05 after 1609 steps, step: 0.15360E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2778142445E-05 after 1610 steps, step: 0.15125E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4003306278E-05 after 1611 steps, step: 0.39417E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1084132632E-04 after 1612 steps, step: 0.67035E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2364728594E-05 after 1613 steps, step: 0.20200E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1970470508E-05 after 1614 steps, step: 0.13761E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2915832993E-05 after 1615 steps, step: 0.12822E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4900026901E-05 after 1616 steps, step: 0.26690E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3190231897E-05 after 1617 steps, step: 0.27041E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2347486255E-05 after 1618 steps, step: 0.29288E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3780764735E-05 after 1619 steps, step: 0.26638E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3092280615E-05 after 1620 steps, step: 0.16266E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2646584879E-05 after 1621 steps, step: 0.13112E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4107244000E-05 after 1622 steps, step: 0.21712E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2956193448E-05 after 1623 steps, step: 0.16777E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2663360024E-05 after 1624 steps, step: 0.11075E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3821375282E-05 after 1625 steps, step: 0.31200E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4175042526E-05 after 1626 steps, step: 0.27386E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2775246512E-05 after 1627 steps, step: 0.54820E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2424293721E-05 after 1628 steps, step: 0.20944E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2819811662E-05 after 1629 steps, step: 0.15930E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3096255716E-05 after 1630 steps, step: 0.35765E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2994226330E-05 after 1631 steps, step: 0.13197E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2109755893E-05 after 1632 steps, step: 0.30542E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1984554466E-05 after 1633 steps, step: 0.75589E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2920259537E-05 after 1634 steps, step: 0.14306E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2367593363E-05 after 1635 steps, step: 0.21200E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2444371570E-05 after 1636 steps, step: 0.19490E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2407536163E-05 after 1637 steps, step: 0.17066E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1887099942E-05 after 1638 steps, step: 0.35722E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1934555853E-05 after 1639 steps, step: 0.74354E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2973792173E-05 after 1640 steps, step: 0.11541E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1888523135E-05 after 1641 steps, step: 0.74796E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1740390378E-05 after 1642 steps, step: 0.17378E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2078999805E-05 after 1643 steps, step: 0.10442E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2664677803E-05 after 1644 steps, step: 0.20986E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1922519726E-05 after 1645 steps, step: 0.55166E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1795998995E-05 after 1646 steps, step: 0.21853E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2132995946E-05 after 1647 steps, step: 0.73534E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3843907159E-05 after 1648 steps, step: 0.17115E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1622571129E-05 after 1649 steps, step: 0.53081E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1293974088E-05 after 1650 steps, step: 0.83444E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1545380107E-05 after 1651 steps, step: 0.82230E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1792336641E-05 after 1652 steps, step: 0.13079E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6680015713E-05 after 1653 steps, step: 0.26668E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1363283647E-05 after 1654 steps, step: 0.84991E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1025628162E-05 after 1655 steps, step: 0.20033E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1290263437E-05 after 1656 steps, step: 0.35977E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1792170239E-05 after 1657 steps, step: 0.79541E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2298258138E-05 after 1658 steps, step: 0.19418E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1212725574E-05 after 1659 steps, step: 0.50488E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1441277265E-05 after 1660 steps, step: 0.58579E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1790774388E-05 after 1661 steps, step: 0.72566E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3582337334E-05 after 1662 steps, step: 0.17913E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1344049425E-05 after 1663 steps, step: 0.28761E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1229591328E-05 after 1664 steps, step: 0.26747E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1472699062E-05 after 1665 steps, step: 0.59517E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2718735813E-05 after 1666 steps, step: 0.13937E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1451969812E-05 after 1667 steps, step: 0.12359E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1197173051E-05 after 1668 steps, step: 0.69726E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1819483139E-05 after 1669 steps, step: 0.11387E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2570693843E-05 after 1670 steps, step: 0.11815E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1588494640E-05 after 1671 steps, step: 0.45147E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1305798684E-05 after 1672 steps, step: 0.93526E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1565028188E-05 after 1673 steps, step: 0.61930E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1635829436E-05 after 1674 steps, step: 0.16994E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2532954603E-05 after 1675 steps, step: 0.15313E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1542049704E-05 after 1676 steps, step: 0.82488E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1331158104E-05 after 1677 steps, step: 0.63465E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1513134965E-05 after 1678 steps, step: 0.66571E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3425084531E-05 after 1679 steps, step: 0.17905E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1284604009E-05 after 1680 steps, step: 0.38948E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1151740195E-05 after 1681 steps, step: 0.31162E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1397291926E-05 after 1682 steps, step: 0.77376E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2720981606E-05 after 1683 steps, step: 0.13336E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1382953250E-05 after 1684 steps, step: 0.97759E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1152120300E-05 after 1685 steps, step: 0.70919E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1580216917E-05 after 1686 steps, step: 0.87174E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2970810571E-05 after 1687 steps, step: 0.15467E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1713455900E-05 after 1688 steps, step: 0.78414E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1444451124E-05 after 1689 steps, step: 0.10354E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1714937282E-05 after 1690 steps, step: 0.11200E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3259446291E-05 after 1691 steps, step: 0.22549E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1563179462E-05 after 1692 steps, step: 0.10501E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1326492367E-05 after 1693 steps, step: 0.70722E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1637758538E-05 after 1694 steps, step: 0.10275E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3147389891E-05 after 1695 steps, step: 0.17767E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1596609470E-05 after 1696 steps, step: 0.76935E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1373613204E-05 after 1697 steps, step: 0.92107E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1713700961E-05 after 1698 steps, step: 0.10848E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2869321912E-05 after 1699 steps, step: 0.21269E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1622301377E-05 after 1700 steps, step: 0.18990E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1097316572E-05 after 1701 steps, step: 0.23135E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1421149006E-05 after 1702 steps, step: 0.55022E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2077520163E-05 after 1703 steps, step: 0.86234E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1430652685E-05 after 1704 steps, step: 0.63176E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1181983411E-05 after 1705 steps, step: 0.15480E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1648068710E-05 after 1706 steps, step: 0.85862E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1426670495E-05 after 1707 steps, step: 0.85369E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2381361610E-05 after 1708 steps, step: 0.16356E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1394514622E-05 after 1709 steps, step: 0.88670E-06 mylbfgs> Energy and RMS force= -1046.427329 0.9961432260E-06 after 1710 steps, step: 0.25989E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0007073780 mylbfgs> Final energy is -1046.4273291465599 Plus side of path: 1711 steps. Energy= -1046.427329 time= 93.24 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1045.54118230997 -1045.37958387289 -1044.24661751929 0.161598437083057 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.52380688023 -1045.37958387331 0.173754297395590E-01 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54202304969 -1045.52380688028 -0.840739721752470E-03 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54458987282 -1045.54202304964 -0.340756285322641E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54445604089 -1045.54458987281 -0.340756284185773E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54458987283 -1045.54404414470 -0.340756286050237E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469307480 -1045.54458987282 -0.351076483048018E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54466482425 -1045.54469307479 -0.351076481797463E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469307480 -1045.54467487663 -0.351076483025281E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469086267 -1045.54469307479 -0.351076482002100E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469307481 -1045.54468926868 -0.351076483912038E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469345936 -1045.54469307482 -0.351114939007857E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469293927 -1045.54469345935 -0.351114938212049E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469345936 -1045.54469349089 -0.351118092112301E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469349090 -1045.54469339999 -0.351118092544311E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469350494 -1045.54469349089 -0.351119496963292E-02 path> golden section - pushoff, energy, delta, step: -1045.54469350494 -0.351119496963292E-02 -0.152109273698698 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1045.544694 0.1771828601E-01 after 0 steps energy increase: -1045.54469350274 to -1044.30437981254 decreasing step to 0.42004859E-02 energy increase: -1045.54469350274 to -1045.53469277805 decreasing step to 0.42004859E-03 mylbfgs> Energy and RMS force= -1045.544838 0.1163075161E-01 after 1 steps, step: 0.42005E-03 mylbfgs> Energy and RMS force= -1045.544918 0.8946474014E-02 after 2 steps, step: 0.27503E-03 mylbfgs> Energy and RMS force= -1045.545052 0.1032513554E-01 after 3 steps, step: 0.94841E-03 mylbfgs> Energy and RMS force= -1045.545053 0.2004143831E-01 after 4 steps, step: 0.79867E-03 mylbfgs> Energy and RMS force= -1045.545128 0.6626783801E-02 after 5 steps, step: 0.26346E-03 mylbfgs> Energy and RMS force= -1045.545153 0.4739533379E-02 after 6 steps, step: 0.15182E-03 mylbfgs> Energy and RMS force= -1045.545199 0.6782483425E-02 after 7 steps, step: 0.51143E-03 mylbfgs> Energy and RMS force= -1045.545252 0.7872248256E-02 after 8 steps, step: 0.67073E-03 mylbfgs> Energy and RMS force= -1045.545376 0.1122742744E-01 after 9 steps, step: 0.19413E-02 mylbfgs> Energy and RMS force= -1045.545360 0.2392333328E-01 after 10 steps, step: 0.34883E-02 mylbfgs> Energy and RMS force= -1045.545548 0.6638388098E-02 after 11 steps, step: 0.67310E-03 mylbfgs> Energy and RMS force= -1045.545593 0.5069271996E-02 after 12 steps, step: 0.31027E-03 mylbfgs> Energy and RMS force= -1045.545655 0.8084390032E-02 after 13 steps, step: 0.10996E-02 mylbfgs> Energy and RMS force= -1045.545707 0.1268594078E-01 after 14 steps, step: 0.17389E-02 mylbfgs> Energy and RMS force= -1045.545767 0.7144540808E-02 after 15 steps, step: 0.79655E-03 mylbfgs> Energy and RMS force= -1045.545834 0.5830870765E-02 after 16 steps, step: 0.14809E-02 mylbfgs> Energy and RMS force= -1045.545876 0.6731091994E-02 after 17 steps, step: 0.88688E-03 mylbfgs> Energy and RMS force= -1045.545921 0.1918650333E-01 after 18 steps, step: 0.29227E-02 mylbfgs> Energy and RMS force= -1045.546015 0.6940714655E-02 after 19 steps, step: 0.80822E-03 mylbfgs> Energy and RMS force= -1045.546053 0.5844966964E-02 after 20 steps, step: 0.28956E-03 mylbfgs> Energy and RMS force= -1045.546117 0.7368223188E-02 after 21 steps, step: 0.11292E-02 mylbfgs> Energy and RMS force= -1045.546183 0.1258645086E-01 after 22 steps, step: 0.21264E-02 mylbfgs> Energy and RMS force= -1045.546256 0.7129412149E-02 after 23 steps, step: 0.21055E-02 mylbfgs> Energy and RMS force= -1045.546299 0.4453778081E-02 after 24 steps, step: 0.12107E-02 mylbfgs> Energy and RMS force= -1045.546324 0.6059542605E-02 after 25 steps, step: 0.93320E-03 mylbfgs> Energy and RMS force= -1045.546345 0.4713792832E-02 after 26 steps, step: 0.40063E-03 mylbfgs> Energy and RMS force= -1045.546373 0.4684917137E-02 after 27 steps, step: 0.57923E-03 mylbfgs> Energy and RMS force= -1045.546409 0.6061159061E-02 after 28 steps, step: 0.11005E-02 mylbfgs> Energy and RMS force= -1045.546426 0.1101190291E-01 after 29 steps, step: 0.18186E-02 mylbfgs> Energy and RMS force= -1045.546460 0.4647363222E-02 after 30 steps, step: 0.16425E-03 mylbfgs> Energy and RMS force= -1045.546480 0.4070493132E-02 after 31 steps, step: 0.38366E-03 mylbfgs> Energy and RMS force= -1045.546502 0.4741405823E-02 after 32 steps, step: 0.76910E-03 mylbfgs> Energy and RMS force= -1045.546538 0.6688745729E-02 after 33 steps, step: 0.13710E-02 mylbfgs> Energy and RMS force= -1045.546579 0.7733499076E-02 after 34 steps, step: 0.28343E-02 mylbfgs> Energy and RMS force= -1045.546619 0.4798947906E-02 after 35 steps, step: 0.71781E-03 mylbfgs> Energy and RMS force= -1045.546664 0.6016936369E-02 after 36 steps, step: 0.10815E-02 mylbfgs> Energy and RMS force= -1045.546707 0.6708574695E-02 after 37 steps, step: 0.14716E-02 mylbfgs> Energy and RMS force= -1045.546728 0.1677051542E-01 after 38 steps, step: 0.45013E-02 mylbfgs> Energy and RMS force= -1045.546809 0.5099776069E-02 after 39 steps, step: 0.46768E-03 mylbfgs> Energy and RMS force= -1045.546833 0.4747782755E-02 after 40 steps, step: 0.34257E-03 mylbfgs> Energy and RMS force= -1045.546879 0.6581472271E-02 after 41 steps, step: 0.15796E-02 mylbfgs> Energy and RMS force= -1045.546925 0.1405249750E-01 after 42 steps, step: 0.35576E-02 mylbfgs> Energy and RMS force= -1045.546993 0.7234334634E-02 after 43 steps, step: 0.17473E-02 mylbfgs> Energy and RMS force= -1045.547052 0.5651318331E-02 after 44 steps, step: 0.23626E-02 mylbfgs> Energy and RMS force= -1045.547097 0.6257519784E-02 after 45 steps, step: 0.21092E-02 mylbfgs> Energy and RMS force= -1045.547153 0.1082642036E-01 after 46 steps, step: 0.36045E-02 mylbfgs> Energy and RMS force= -1045.547198 0.6312750307E-02 after 47 steps, step: 0.30263E-02 mylbfgs> Energy and RMS force= -1045.547223 0.4100848358E-02 after 48 steps, step: 0.58963E-03 mylbfgs> Energy and RMS force= -1045.547257 0.4920762280E-02 after 49 steps, step: 0.46101E-03 mylbfgs> Energy and RMS force= -1045.547292 0.7099223255E-02 after 50 steps, step: 0.14100E-02 mylbfgs> Energy and RMS force= -1045.547334 0.6309546851E-02 after 51 steps, step: 0.27794E-02 mylbfgs> Energy and RMS force= -1045.547363 0.4807352938E-02 after 52 steps, step: 0.20728E-02 mylbfgs> Energy and RMS force= -1045.547385 0.4558448177E-02 after 53 steps, step: 0.18414E-02 mylbfgs> Energy and RMS force= -1045.547404 0.5093434494E-02 after 54 steps, step: 0.84555E-03 mylbfgs> Energy and RMS force= -1045.547458 0.6356394994E-02 after 55 steps, step: 0.23035E-02 mylbfgs> Energy and RMS force= -1045.547450 0.1986262339E-01 after 56 steps, step: 0.47658E-02 mylbfgs> Energy and RMS force= -1045.547544 0.6199451288E-02 after 57 steps, step: 0.64490E-03 mylbfgs> Energy and RMS force= -1045.547573 0.4425549124E-02 after 58 steps, step: 0.44120E-03 mylbfgs> Energy and RMS force= -1045.547618 0.6178863577E-02 after 59 steps, step: 0.18645E-02 mylbfgs> Energy and RMS force= -1045.547684 0.8009386459E-02 after 60 steps, step: 0.33685E-02 mylbfgs> Energy and RMS force= -1045.547701 0.2503906094E-01 after 61 steps, step: 0.10204E-01 mylbfgs> Energy and RMS force= -1045.547859 0.8071413988E-02 after 62 steps, step: 0.13252E-02 mylbfgs> Energy and RMS force= -1045.547918 0.6244848629E-02 after 63 steps, step: 0.14511E-02 mylbfgs> Energy and RMS force= -1045.547991 0.7436815988E-02 after 64 steps, step: 0.37681E-02 mylbfgs> Energy and RMS force= -1045.548082 0.8100376041E-02 after 65 steps, step: 0.48917E-02 mylbfgs> Energy and RMS force= -1045.548040 0.2815745534E-01 after 66 steps, step: 0.13541E-01 mylbfgs> Energy and RMS force= -1045.548243 0.6657371629E-02 after 67 steps, step: 0.28021E-02 mylbfgs> Energy and RMS force= -1045.548282 0.6123191735E-02 after 68 steps, step: 0.27273E-03 mylbfgs> Energy and RMS force= -1045.548392 0.9007741699E-02 after 69 steps, step: 0.35902E-02 mylbfgs> Energy and RMS force= -1045.548514 0.1886486606E-01 after 70 steps, step: 0.84488E-02 mylbfgs> Energy and RMS force= -1045.548695 0.1232718509E-01 after 71 steps, step: 0.98977E-02 mylbfgs> Energy and RMS force= -1045.548922 0.1084521081E-01 after 72 steps, step: 0.14126E-01 mylbfgs> Energy and RMS force= -1045.549220 0.1630848608E-01 after 73 steps, step: 0.20244E-01 mylbfgs> Energy and RMS force= -1045.549514 0.2958587196E-01 after 74 steps, step: 0.33677E-01 mylbfgs> Energy and RMS force= -1045.549919 0.1879717648E-01 after 75 steps, step: 0.14218E-01 mylbfgs> Energy and RMS force= -1045.550459 0.1840367125E-01 after 76 steps, step: 0.23225E-01 mylbfgs> Energy and RMS force= -1045.550966 0.2555940551E-01 after 77 steps, step: 0.29190E-01 mylbfgs> Energy and RMS force= -1045.551944 0.3921283547E-01 after 78 steps, step: 0.76173E-01 mylbfgs> Energy and RMS force= -1045.553513 0.4228356277E-01 after 79 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.555319 0.4917336132E-01 after 80 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.557508 0.5795987705E-01 after 81 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.560186 0.6847441437E-01 after 82 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.563616 0.7926010357E-01 after 83 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.568127 0.9033128134E-01 after 84 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.573494 0.1018330016 after 85 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.582167 0.1152567592 after 86 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.586650 0.1237193700 after 87 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.596660 0.1277171146 after 88 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.611865 0.1200328812 after 89 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.626273 0.1506618310 after 90 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.653114 0.1125285074 after 91 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.661763 0.1026251664 after 92 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.683115 0.1284927999 after 93 steps, step: 0.75600E-01 mylbfgs> Energy and RMS force= -1045.688022 0.2354681008 after 94 steps, step: 0.98679E-01 mylbfgs> Energy and RMS force= -1045.706278 0.1142175355 after 95 steps, step: 0.83086E-01 mylbfgs> Energy and RMS force= -1045.714792 0.9453215168E-01 after 96 steps, step: 0.19187E-01 mylbfgs> Energy and RMS force= -1045.724064 0.9312409149E-01 after 97 steps, step: 0.22424E-01 mylbfgs> Energy and RMS force= -1045.734038 0.1782558591 after 98 steps, step: 0.39655E-01 mylbfgs> Energy and RMS force= -1045.749574 0.8603976543E-01 after 99 steps, step: 0.57739E-01 mylbfgs> Energy and RMS force= -1045.760276 0.9435336088E-01 after 100 steps, step: 0.26445E-01 mylbfgs> Energy and RMS force= -1045.773219 0.1078926109 after 101 steps, step: 0.49422E-01 mylbfgs> Energy and RMS force= -1045.786994 0.1493679868 after 102 steps, step: 0.50644E-01 mylbfgs> Energy and RMS force= -1045.801038 0.1232077969 after 103 steps, step: 0.39601E-01 mylbfgs> Energy and RMS force= -1045.812966 0.9580715699E-01 after 104 steps, step: 0.39921E-01 mylbfgs> Energy and RMS force= -1045.823633 0.9913654170E-01 after 105 steps, step: 0.44535E-01 mylbfgs> Energy and RMS force= -1045.836095 0.1154575969 after 106 steps, step: 0.77488E-01 mylbfgs> Energy and RMS force= -1045.848602 0.8690974570E-01 after 107 steps, step: 0.34332E-01 mylbfgs> Energy and RMS force= -1045.860046 0.9896801808E-01 after 108 steps, step: 0.97270E-01 mylbfgs> Energy and RMS force= -1045.869780 0.1383481703 after 109 steps, step: 0.29282E-01 mylbfgs> Energy and RMS force= -1045.879140 0.8551914782E-01 after 110 steps, step: 0.80199E-02 mylbfgs> Energy and RMS force= -1045.888838 0.8108912435E-01 after 111 steps, step: 0.47390E-01 mylbfgs> Energy and RMS force= -1045.894774 0.1131962988 after 112 steps, step: 0.30121E-01 mylbfgs> Energy and RMS force= -1045.903156 0.8407240220E-01 after 113 steps, step: 0.17842E-01 mylbfgs> Energy and RMS force= -1045.918570 0.1055032388 after 114 steps, step: 0.54880E-01 mylbfgs> Energy and RMS force= -1045.923072 0.1479993913 after 115 steps, step: 0.32444E-01 mylbfgs> Energy and RMS force= -1045.929520 0.7907948298E-01 after 116 steps, step: 0.15319E-01 mylbfgs> Energy and RMS force= -1045.936953 0.6091880321E-01 after 117 steps, step: 0.11867E-01 mylbfgs> Energy and RMS force= -1045.942376 0.7439492547E-01 after 118 steps, step: 0.13945E-01 mylbfgs> Energy and RMS force= -1045.952123 0.9564055466E-01 after 119 steps, step: 0.37251E-01 mylbfgs> Energy and RMS force= -1045.953147 0.1868282788 after 120 steps, step: 0.66747E-01 mylbfgs> Energy and RMS force= -1045.963704 0.5734439859E-01 after 121 steps, step: 0.12545E-01 mylbfgs> Energy and RMS force= -1045.966776 0.5263809422E-01 after 122 steps, step: 0.92686E-02 mylbfgs> Energy and RMS force= -1045.973288 0.7397345485E-01 after 123 steps, step: 0.27385E-01 mylbfgs> Energy and RMS force= -1045.980209 0.1378021052 after 124 steps, step: 0.62511E-01 mylbfgs> Energy and RMS force= -1045.988694 0.7690490986E-01 after 125 steps, step: 0.36284E-01 mylbfgs> Energy and RMS force= -1045.994292 0.5568958726E-01 after 126 steps, step: 0.21896E-01 mylbfgs> Energy and RMS force= -1045.999599 0.7963890023E-01 after 127 steps, step: 0.29525E-01 mylbfgs> Energy and RMS force= -1046.003788 0.8877447916E-01 after 128 steps, step: 0.17638E-01 mylbfgs> Energy and RMS force= -1046.008126 0.6154800748E-01 after 129 steps, step: 0.11538E-01 mylbfgs> Energy and RMS force= -1046.015154 0.6184668088E-01 after 130 steps, step: 0.14431E-01 mylbfgs> Energy and RMS force= -1046.019250 0.8178943494E-01 after 131 steps, step: 0.18072E-01 mylbfgs> Energy and RMS force= -1046.025444 0.7325119877E-01 after 132 steps, step: 0.19306E-01 mylbfgs> Energy and RMS force= -1046.030759 0.1568839354 after 133 steps, step: 0.42023E-01 mylbfgs> Energy and RMS force= -1046.038708 0.6651290968E-01 after 134 steps, step: 0.17122E-01 mylbfgs> Energy and RMS force= -1046.042330 0.5952565118E-01 after 135 steps, step: 0.51219E-02 mylbfgs> Energy and RMS force= -1046.049932 0.7234954905E-01 after 136 steps, step: 0.29469E-01 mylbfgs> Energy and RMS force= -1046.050485 0.2028177180 after 137 steps, step: 0.51370E-01 mylbfgs> Energy and RMS force= -1046.059744 0.6438747131E-01 after 138 steps, step: 0.48679E-02 mylbfgs> Energy and RMS force= -1046.062482 0.3835979135E-01 after 139 steps, step: 0.11961E-01 mylbfgs> Energy and RMS force= -1046.065546 0.4704757099E-01 after 140 steps, step: 0.19601E-01 mylbfgs> Energy and RMS force= -1046.069120 0.6018719277E-01 after 141 steps, step: 0.20857E-01 mylbfgs> Energy and RMS force= -1046.072402 0.8888068221E-01 after 142 steps, step: 0.37442E-01 mylbfgs> Energy and RMS force= -1046.076288 0.4209254801E-01 after 143 steps, step: 0.89575E-02 mylbfgs> Energy and RMS force= -1046.078923 0.5006231816E-01 after 144 steps, step: 0.65273E-02 mylbfgs> Energy and RMS force= -1046.082099 0.5205443693E-01 after 145 steps, step: 0.13245E-01 mylbfgs> Energy and RMS force= -1046.083487 0.1294668941 after 146 steps, step: 0.51171E-01 mylbfgs> Energy and RMS force= -1046.088094 0.4172312703E-01 after 147 steps, step: 0.88962E-02 mylbfgs> Energy and RMS force= -1046.089590 0.3261109326E-01 after 148 steps, step: 0.94441E-02 mylbfgs> Energy and RMS force= -1046.091825 0.4360350218E-01 after 149 steps, step: 0.24637E-01 mylbfgs> Energy and RMS force= -1046.094748 0.7172467304E-01 after 150 steps, step: 0.27401E-01 mylbfgs> Energy and RMS force= -1046.097576 0.4668974495E-01 after 151 steps, step: 0.22435E-01 mylbfgs> Energy and RMS force= -1046.099404 0.3414722258E-01 after 152 steps, step: 0.69642E-02 mylbfgs> Energy and RMS force= -1046.101285 0.4256807926E-01 after 153 steps, step: 0.71713E-02 mylbfgs> Energy and RMS force= -1046.103048 0.5260429216E-01 after 154 steps, step: 0.82142E-02 mylbfgs> Energy and RMS force= -1046.105073 0.3770760539E-01 after 155 steps, step: 0.11007E-01 mylbfgs> Energy and RMS force= -1046.107175 0.4676397012E-01 after 156 steps, step: 0.19768E-01 mylbfgs> Energy and RMS force= -1046.108550 0.4323277365E-01 after 157 steps, step: 0.12164E-01 mylbfgs> Energy and RMS force= -1046.109718 0.3439790330E-01 after 158 steps, step: 0.32848E-02 mylbfgs> Energy and RMS force= -1046.112099 0.4912584445E-01 after 159 steps, step: 0.16076E-01 mylbfgs> Energy and RMS force= -1046.113113 0.6542944930E-01 after 160 steps, step: 0.11697E-01 mylbfgs> Energy and RMS force= -1046.114351 0.3812010036E-01 after 161 steps, step: 0.41344E-02 mylbfgs> Energy and RMS force= -1046.116311 0.2932151991E-01 after 162 steps, step: 0.94116E-02 mylbfgs> Energy and RMS force= -1046.117624 0.3424641082E-01 after 163 steps, step: 0.11146E-01 mylbfgs> Energy and RMS force= -1046.119955 0.4040372595E-01 after 164 steps, step: 0.20570E-01 energy increase: -1046.11995526657 to -1046.11802555871 decreasing step to 0.28472887E-02 mylbfgs> Energy and RMS force= -1046.120474 0.3337730672E-01 after 165 steps, step: 0.28473E-02 mylbfgs> Energy and RMS force= -1046.122406 0.2713591738E-01 after 166 steps, step: 0.17604E-01 mylbfgs> Energy and RMS force= -1046.123643 0.3894448969E-01 after 167 steps, step: 0.12684E-01 mylbfgs> Energy and RMS force= -1046.125597 0.3578588353E-01 after 168 steps, step: 0.17477E-01 mylbfgs> Energy and RMS force= -1046.127059 0.4549919239E-01 after 169 steps, step: 0.10084E-01 mylbfgs> Energy and RMS force= -1046.128629 0.2977872107E-01 after 170 steps, step: 0.97252E-02 mylbfgs> Energy and RMS force= -1046.129902 0.2998712563E-01 after 171 steps, step: 0.88125E-02 mylbfgs> Energy and RMS force= -1046.131513 0.4355476095E-01 after 172 steps, step: 0.19176E-01 mylbfgs> Energy and RMS force= -1046.132631 0.5817133367E-01 after 173 steps, step: 0.23596E-01 mylbfgs> Energy and RMS force= -1046.133951 0.3107916653E-01 after 174 steps, step: 0.55530E-02 mylbfgs> Energy and RMS force= -1046.135446 0.3298641387E-01 after 175 steps, step: 0.98537E-02 mylbfgs> Energy and RMS force= -1046.136685 0.3724011403E-01 after 176 steps, step: 0.99841E-02 mylbfgs> Energy and RMS force= -1046.138807 0.6536422467E-01 after 177 steps, step: 0.23575E-01 mylbfgs> Energy and RMS force= -1046.140800 0.4015473057E-01 after 178 steps, step: 0.21477E-01 mylbfgs> Energy and RMS force= -1046.142025 0.2676991543E-01 after 179 steps, step: 0.26196E-02 mylbfgs> Energy and RMS force= -1046.143597 0.3519331362E-01 after 180 steps, step: 0.76857E-02 mylbfgs> Energy and RMS force= -1046.144629 0.5885467957E-01 after 181 steps, step: 0.14663E-01 mylbfgs> Energy and RMS force= -1046.146022 0.3669298289E-01 after 182 steps, step: 0.12811E-01 mylbfgs> Energy and RMS force= -1046.147693 0.2568216217E-01 after 183 steps, step: 0.22307E-01 mylbfgs> Energy and RMS force= -1046.148506 0.2951363434E-01 after 184 steps, step: 0.12825E-01 mylbfgs> Energy and RMS force= -1046.149914 0.5241694725E-01 after 185 steps, step: 0.32472E-01 mylbfgs> Energy and RMS force= -1046.151372 0.3429145648E-01 after 186 steps, step: 0.10344E-01 mylbfgs> Energy and RMS force= -1046.152334 0.2855334273E-01 after 187 steps, step: 0.27432E-02 mylbfgs> Energy and RMS force= -1046.153645 0.3747793743E-01 after 188 steps, step: 0.69575E-02 mylbfgs> Energy and RMS force= -1046.154503 0.5205165472E-01 after 189 steps, step: 0.12006E-01 mylbfgs> Energy and RMS force= -1046.155498 0.3149213485E-01 after 190 steps, step: 0.92426E-02 mylbfgs> Energy and RMS force= -1046.156897 0.2797420686E-01 after 191 steps, step: 0.19009E-01 mylbfgs> Energy and RMS force= -1046.157713 0.3097541406E-01 after 192 steps, step: 0.11176E-01 mylbfgs> Energy and RMS force= -1046.159434 0.7287419521E-01 after 193 steps, step: 0.32809E-01 mylbfgs> Energy and RMS force= -1046.161293 0.3492424077E-01 after 194 steps, step: 0.18872E-01 mylbfgs> Energy and RMS force= -1046.162127 0.2349074415E-01 after 195 steps, step: 0.44227E-02 mylbfgs> Energy and RMS force= -1046.163225 0.2844287128E-01 after 196 steps, step: 0.42292E-02 mylbfgs> Energy and RMS force= -1046.164030 0.4932074522E-01 after 197 steps, step: 0.17268E-01 mylbfgs> Energy and RMS force= -1046.165021 0.3082476314E-01 after 198 steps, step: 0.16250E-01 mylbfgs> Energy and RMS force= -1046.166281 0.2402934818E-01 after 199 steps, step: 0.20217E-01 mylbfgs> Energy and RMS force= -1046.166952 0.2568526727E-01 after 200 steps, step: 0.13324E-01 mylbfgs> Energy and RMS force= -1046.167999 0.5181937608E-01 after 201 steps, step: 0.24711E-01 mylbfgs> Energy and RMS force= -1046.169044 0.3023198165E-01 after 202 steps, step: 0.68125E-02 mylbfgs> Energy and RMS force= -1046.169591 0.2163286148E-01 after 203 steps, step: 0.41750E-02 mylbfgs> Energy and RMS force= -1046.170364 0.2282446381E-01 after 204 steps, step: 0.42531E-02 mylbfgs> Energy and RMS force= -1046.171126 0.3904594991E-01 after 205 steps, step: 0.13034E-01 mylbfgs> Energy and RMS force= -1046.172059 0.2718953377E-01 after 206 steps, step: 0.20267E-01 mylbfgs> Energy and RMS force= -1046.173174 0.2374876307E-01 after 207 steps, step: 0.27779E-01 mylbfgs> Energy and RMS force= -1046.174013 0.3686070262E-01 after 208 steps, step: 0.23473E-01 mylbfgs> Energy and RMS force= -1046.174930 0.2989990146E-01 after 209 steps, step: 0.10762E-01 mylbfgs> Energy and RMS force= -1046.176139 0.2802335263E-01 after 210 steps, step: 0.84939E-02 mylbfgs> Energy and RMS force= -1046.177084 0.4343975098E-01 after 211 steps, step: 0.90233E-02 mylbfgs> Energy and RMS force= -1046.178030 0.2855503876E-01 after 212 steps, step: 0.57975E-02 mylbfgs> Energy and RMS force= -1046.179153 0.2728686558E-01 after 213 steps, step: 0.10826E-01 mylbfgs> Energy and RMS force= -1046.180162 0.3162457747E-01 after 214 steps, step: 0.14703E-01 mylbfgs> Energy and RMS force= -1046.181065 0.5045123908E-01 after 215 steps, step: 0.25348E-01 mylbfgs> Energy and RMS force= -1046.182066 0.2584732990E-01 after 216 steps, step: 0.76348E-02 mylbfgs> Energy and RMS force= -1046.182742 0.2330872380E-01 after 217 steps, step: 0.37003E-02 mylbfgs> Energy and RMS force= -1046.183518 0.2869596171E-01 after 218 steps, step: 0.74291E-02 mylbfgs> Energy and RMS force= -1046.184401 0.5060626441E-01 after 219 steps, step: 0.19172E-01 mylbfgs> Energy and RMS force= -1046.185414 0.2598565220E-01 after 220 steps, step: 0.94808E-02 mylbfgs> Energy and RMS force= -1046.186181 0.2025788925E-01 after 221 steps, step: 0.11960E-01 mylbfgs> Energy and RMS force= -1046.186772 0.2302700960E-01 after 222 steps, step: 0.10912E-01 mylbfgs> Energy and RMS force= -1046.187449 0.4382916467E-01 after 223 steps, step: 0.19335E-01 mylbfgs> Energy and RMS force= -1046.188267 0.2297638381E-01 after 224 steps, step: 0.91260E-02 mylbfgs> Energy and RMS force= -1046.188863 0.1994692198E-01 after 225 steps, step: 0.41996E-02 mylbfgs> Energy and RMS force= -1046.189511 0.2798022247E-01 after 226 steps, step: 0.72284E-02 mylbfgs> Energy and RMS force= -1046.190259 0.3712414914E-01 after 227 steps, step: 0.14412E-01 mylbfgs> Energy and RMS force= -1046.191109 0.2654977847E-01 after 228 steps, step: 0.12092E-01 mylbfgs> Energy and RMS force= -1046.192352 0.2693897241E-01 after 229 steps, step: 0.26531E-01 mylbfgs> Energy and RMS force= -1046.193010 0.3824351932E-01 after 230 steps, step: 0.18378E-01 mylbfgs> Energy and RMS force= -1046.193748 0.2757513846E-01 after 231 steps, step: 0.72519E-02 mylbfgs> Energy and RMS force= -1046.195232 0.2475882905E-01 after 232 steps, step: 0.17779E-01 mylbfgs> Energy and RMS force= -1046.195934 0.3653799390E-01 after 233 steps, step: 0.11397E-01 mylbfgs> Energy and RMS force= -1046.196849 0.2750393592E-01 after 234 steps, step: 0.11503E-01 mylbfgs> Energy and RMS force= -1046.197877 0.3295113844E-01 after 235 steps, step: 0.15983E-01 mylbfgs> Energy and RMS force= -1046.198710 0.3191267245E-01 after 236 steps, step: 0.13599E-01 mylbfgs> Energy and RMS force= -1046.199377 0.2595794099E-01 after 237 steps, step: 0.55364E-02 mylbfgs> Energy and RMS force= -1046.200747 0.2966972901E-01 after 238 steps, step: 0.22866E-01 mylbfgs> Energy and RMS force= -1046.201565 0.4200383652E-01 after 239 steps, step: 0.21664E-01 mylbfgs> Energy and RMS force= -1046.202391 0.2848970325E-01 after 240 steps, step: 0.80710E-02 mylbfgs> Energy and RMS force= -1046.203650 0.2644293071E-01 after 241 steps, step: 0.21284E-01 mylbfgs> Energy and RMS force= -1046.204282 0.3594211981E-01 after 242 steps, step: 0.11669E-01 mylbfgs> Energy and RMS force= -1046.205118 0.3073942384E-01 after 243 steps, step: 0.90057E-02 mylbfgs> Energy and RMS force= -1046.206540 0.4934048810E-01 after 244 steps, step: 0.28955E-01 mylbfgs> Energy and RMS force= -1046.207441 0.3400387100E-01 after 245 steps, step: 0.18977E-01 mylbfgs> Energy and RMS force= -1046.207973 0.2130119561E-01 after 246 steps, step: 0.31991E-02 mylbfgs> Energy and RMS force= -1046.208790 0.1787228428E-01 after 247 steps, step: 0.82144E-02 mylbfgs> Energy and RMS force= -1046.209492 0.2304979509E-01 after 248 steps, step: 0.11907E-01 mylbfgs> Energy and RMS force= -1046.210073 0.5884448720E-01 after 249 steps, step: 0.29166E-01 mylbfgs> Energy and RMS force= -1046.211290 0.2351658301E-01 after 250 steps, step: 0.11881E-01 mylbfgs> Energy and RMS force= -1046.211888 0.1996875143E-01 after 251 steps, step: 0.42186E-02 mylbfgs> Energy and RMS force= -1046.212660 0.2615661603E-01 after 252 steps, step: 0.10121E-01 mylbfgs> Energy and RMS force= -1046.212928 0.6062114004E-01 after 253 steps, step: 0.18206E-01 mylbfgs> Energy and RMS force= -1046.213830 0.2355996525E-01 after 254 steps, step: 0.35715E-02 mylbfgs> Energy and RMS force= -1046.214336 0.1821302402E-01 after 255 steps, step: 0.50708E-02 mylbfgs> Energy and RMS force= -1046.214943 0.2522256276E-01 after 256 steps, step: 0.86988E-02 mylbfgs> Energy and RMS force= -1046.215982 0.2969480288E-01 after 257 steps, step: 0.18390E-01 mylbfgs> Energy and RMS force= -1046.216902 0.7207851488E-01 after 258 steps, step: 0.35213E-01 mylbfgs> Energy and RMS force= -1046.218578 0.2486061861E-01 after 259 steps, step: 0.24985E-01 mylbfgs> Energy and RMS force= -1046.219242 0.1783094755E-01 after 260 steps, step: 0.34259E-02 mylbfgs> Energy and RMS force= -1046.220087 0.2426370195E-01 after 261 steps, step: 0.90510E-02 mylbfgs> Energy and RMS force= -1046.220981 0.3624282091E-01 after 262 steps, step: 0.16935E-01 mylbfgs> Energy and RMS force= -1046.222095 0.2689478681E-01 after 263 steps, step: 0.19939E-01 mylbfgs> Energy and RMS force= -1046.222896 0.2263101184E-01 after 264 steps, step: 0.12140E-01 mylbfgs> Energy and RMS force= -1046.223587 0.2392937111E-01 after 265 steps, step: 0.14188E-01 mylbfgs> Energy and RMS force= -1046.224125 0.2343888503E-01 after 266 steps, step: 0.45873E-02 mylbfgs> Energy and RMS force= -1046.225197 0.2458356546E-01 after 267 steps, step: 0.16730E-01 mylbfgs> Energy and RMS force= -1046.225640 0.5265950762E-01 after 268 steps, step: 0.27108E-01 mylbfgs> Energy and RMS force= -1046.226505 0.2311318484E-01 after 269 steps, step: 0.25195E-02 mylbfgs> Energy and RMS force= -1046.227069 0.1925769371E-01 after 270 steps, step: 0.51131E-02 mylbfgs> Energy and RMS force= -1046.227771 0.2390121961E-01 after 271 steps, step: 0.11834E-01 mylbfgs> Energy and RMS force= -1046.228790 0.2582684659E-01 after 272 steps, step: 0.17246E-01 energy increase: -1046.22879029734 to -1046.22837989852 decreasing step to 0.40149130E-02 mylbfgs> Energy and RMS force= -1046.229020 0.2332590285E-01 after 273 steps, step: 0.40149E-02 mylbfgs> Energy and RMS force= -1046.230127 0.1768230659E-01 after 274 steps, step: 0.27023E-01 mylbfgs> Energy and RMS force= -1046.230806 0.2756462546E-01 after 275 steps, step: 0.12941E-01 mylbfgs> Energy and RMS force= -1046.231791 0.1805322986E-01 after 276 steps, step: 0.22284E-01 mylbfgs> Energy and RMS force= -1046.232386 0.2053859366E-01 after 277 steps, step: 0.81426E-02 mylbfgs> Energy and RMS force= -1046.233053 0.2345041393E-01 after 278 steps, step: 0.95850E-02 mylbfgs> Energy and RMS force= -1046.233675 0.2149525812E-01 after 279 steps, step: 0.80952E-02 mylbfgs> Energy and RMS force= -1046.234367 0.2133738224E-01 after 280 steps, step: 0.13775E-01 mylbfgs> Energy and RMS force= -1046.234940 0.3479104311E-01 after 281 steps, step: 0.20532E-01 mylbfgs> Energy and RMS force= -1046.235575 0.1872227639E-01 after 282 steps, step: 0.94398E-02 mylbfgs> Energy and RMS force= -1046.236226 0.2067759182E-01 after 283 steps, step: 0.10934E-01 mylbfgs> Energy and RMS force= -1046.236878 0.2341200668E-01 after 284 steps, step: 0.10455E-01 energy increase: -1046.23687756739 to -1046.23676192569 decreasing step to 0.24890289E-02 mylbfgs> Energy and RMS force= -1046.237039 0.2225142716E-01 after 285 steps, step: 0.24890E-02 mylbfgs> Energy and RMS force= -1046.237970 0.2053087716E-01 after 286 steps, step: 0.20647E-01 mylbfgs> Energy and RMS force= -1046.238718 0.1856088497E-01 after 287 steps, step: 0.14302E-01 mylbfgs> Energy and RMS force= -1046.239139 0.4580606198E-01 after 288 steps, step: 0.31069E-01 mylbfgs> Energy and RMS force= -1046.239956 0.1754299403E-01 after 289 steps, step: 0.45317E-02 mylbfgs> Energy and RMS force= -1046.240297 0.1670117823E-01 after 290 steps, step: 0.23638E-02 mylbfgs> Energy and RMS force= -1046.241118 0.2492492139E-01 after 291 steps, step: 0.91728E-02 mylbfgs> Energy and RMS force= -1046.241386 0.5681212052E-01 after 292 steps, step: 0.25146E-01 mylbfgs> Energy and RMS force= -1046.242277 0.2140897126E-01 after 293 steps, step: 0.70696E-02 mylbfgs> Energy and RMS force= -1046.242687 0.1564062709E-01 after 294 steps, step: 0.12882E-01 mylbfgs> Energy and RMS force= -1046.243165 0.2032903245E-01 after 295 steps, step: 0.17483E-01 mylbfgs> Energy and RMS force= -1046.243984 0.2424921571E-01 after 296 steps, step: 0.23292E-01 mylbfgs> Energy and RMS force= -1046.245355 0.3607178256E-01 after 297 steps, step: 0.34021E-01 mylbfgs> Energy and RMS force= -1046.245565 0.6222477943E-01 after 298 steps, step: 0.52500E-01 mylbfgs> Energy and RMS force= -1046.247056 0.1628920010E-01 after 299 steps, step: 0.21763E-01 mylbfgs> Energy and RMS force= -1046.247426 0.1529075388E-01 after 300 steps, step: 0.10421E-01 mylbfgs> Energy and RMS force= -1046.248017 0.2050077978E-01 after 301 steps, step: 0.52800E-02 mylbfgs> Energy and RMS force= -1046.248405 0.4795833163E-01 after 302 steps, step: 0.15174E-01 mylbfgs> Energy and RMS force= -1046.249239 0.1968874714E-01 after 303 steps, step: 0.13719E-01 mylbfgs> Energy and RMS force= -1046.249740 0.1586562333E-01 after 304 steps, step: 0.23466E-01 mylbfgs> Energy and RMS force= -1046.250240 0.1968769945E-01 after 305 steps, step: 0.20003E-01 mylbfgs> Energy and RMS force= -1046.250922 0.3292859105E-01 after 306 steps, step: 0.30879E-01 mylbfgs> Energy and RMS force= -1046.251726 0.2295762817E-01 after 307 steps, step: 0.23884E-01 mylbfgs> Energy and RMS force= -1046.252372 0.1794550832E-01 after 308 steps, step: 0.10717E-01 mylbfgs> Energy and RMS force= -1046.253192 0.2628554044E-01 after 309 steps, step: 0.72941E-02 mylbfgs> Energy and RMS force= -1046.253809 0.2741183280E-01 after 310 steps, step: 0.85377E-02 mylbfgs> Energy and RMS force= -1046.254453 0.2108590018E-01 after 311 steps, step: 0.12065E-01 mylbfgs> Energy and RMS force= -1046.255345 0.2552821179E-01 after 312 steps, step: 0.43607E-01 mylbfgs> Energy and RMS force= -1046.255809 0.3151963811E-01 after 313 steps, step: 0.25983E-01 mylbfgs> Energy and RMS force= -1046.256312 0.2192675887E-01 after 314 steps, step: 0.34251E-02 mylbfgs> Energy and RMS force= -1046.257293 0.1850330002E-01 after 315 steps, step: 0.10011E-01 mylbfgs> Energy and RMS force= -1046.257789 0.2313486699E-01 after 316 steps, step: 0.95568E-02 mylbfgs> Energy and RMS force= -1046.258581 0.2045576596E-01 after 317 steps, step: 0.19408E-01 mylbfgs> Energy and RMS force= -1046.259232 0.2279490486E-01 after 318 steps, step: 0.18227E-01 mylbfgs> Energy and RMS force= -1046.259894 0.2137507388E-01 after 319 steps, step: 0.19205E-01 mylbfgs> Energy and RMS force= -1046.260451 0.2616544827E-01 after 320 steps, step: 0.15786E-01 mylbfgs> Energy and RMS force= -1046.261033 0.2045618081E-01 after 321 steps, step: 0.99630E-02 mylbfgs> Energy and RMS force= -1046.261805 0.2030567235E-01 after 322 steps, step: 0.15679E-01 mylbfgs> Energy and RMS force= -1046.262545 0.2823659060E-01 after 323 steps, step: 0.21119E-01 mylbfgs> Energy and RMS force= -1046.263242 0.2293339190E-01 after 324 steps, step: 0.20954E-01 mylbfgs> Energy and RMS force= -1046.263800 0.1784232307E-01 after 325 steps, step: 0.10454E-01 mylbfgs> Energy and RMS force= -1046.264568 0.2128945073E-01 after 326 steps, step: 0.15729E-01 mylbfgs> Energy and RMS force= -1046.265201 0.2910236782E-01 after 327 steps, step: 0.15660E-01 mylbfgs> Energy and RMS force= -1046.265952 0.2267291835E-01 after 328 steps, step: 0.16223E-01 mylbfgs> Energy and RMS force= -1046.266710 0.3026969635E-01 after 329 steps, step: 0.24486E-01 mylbfgs> Energy and RMS force= -1046.267226 0.2401020577E-01 after 330 steps, step: 0.74543E-02 mylbfgs> Energy and RMS force= -1046.267629 0.2003445880E-01 after 331 steps, step: 0.24449E-02 mylbfgs> Energy and RMS force= -1046.268501 0.2129948006E-01 after 332 steps, step: 0.14461E-01 mylbfgs> Energy and RMS force= -1046.268777 0.3707225941E-01 after 333 steps, step: 0.18751E-01 mylbfgs> Energy and RMS force= -1046.269234 0.1794189166E-01 after 334 steps, step: 0.50278E-02 mylbfgs> Energy and RMS force= -1046.269618 0.1344723824E-01 after 335 steps, step: 0.10655E-01 mylbfgs> Energy and RMS force= -1046.269978 0.1753778260E-01 after 336 steps, step: 0.12324E-01 mylbfgs> Energy and RMS force= -1046.270654 0.2016661067E-01 after 337 steps, step: 0.18449E-01 mylbfgs> Energy and RMS force= -1046.271152 0.5364256699E-01 after 338 steps, step: 0.36888E-01 mylbfgs> Energy and RMS force= -1046.272239 0.1906831525E-01 after 339 steps, step: 0.10437E-01 mylbfgs> Energy and RMS force= -1046.272743 0.1309856103E-01 after 340 steps, step: 0.36970E-02 mylbfgs> Energy and RMS force= -1046.273269 0.1740898745E-01 after 341 steps, step: 0.77790E-02 mylbfgs> Energy and RMS force= -1046.273826 0.3144354116E-01 after 342 steps, step: 0.17982E-01 mylbfgs> Energy and RMS force= -1046.274530 0.1818294749E-01 after 343 steps, step: 0.20330E-01 mylbfgs> Energy and RMS force= -1046.275105 0.1435820327E-01 after 344 steps, step: 0.18776E-01 mylbfgs> Energy and RMS force= -1046.275535 0.2392853254E-01 after 345 steps, step: 0.21068E-01 mylbfgs> Energy and RMS force= -1046.275964 0.1782469835E-01 after 346 steps, step: 0.80756E-02 mylbfgs> Energy and RMS force= -1046.276505 0.1634281026E-01 after 347 steps, step: 0.78547E-02 mylbfgs> Energy and RMS force= -1046.276997 0.2302246424E-01 after 348 steps, step: 0.11760E-01 mylbfgs> Energy and RMS force= -1046.277439 0.1885853657E-01 after 349 steps, step: 0.11778E-01 mylbfgs> Energy and RMS force= -1046.277791 0.1488186192E-01 after 350 steps, step: 0.58699E-02 mylbfgs> Energy and RMS force= -1046.278317 0.1936305199E-01 after 351 steps, step: 0.16149E-01 mylbfgs> Energy and RMS force= -1046.278602 0.2269419014E-01 after 352 steps, step: 0.11220E-01 mylbfgs> Energy and RMS force= -1046.278874 0.1599879563E-01 after 353 steps, step: 0.41266E-02 mylbfgs> Energy and RMS force= -1046.279458 0.1536359017E-01 after 354 steps, step: 0.15562E-01 mylbfgs> Energy and RMS force= -1046.279769 0.1775410363E-01 after 355 steps, step: 0.89835E-02 mylbfgs> Energy and RMS force= -1046.280332 0.1745746544E-01 after 356 steps, step: 0.19563E-01 mylbfgs> Energy and RMS force= -1046.280735 0.2647931116E-01 after 357 steps, step: 0.13675E-01 mylbfgs> Energy and RMS force= -1046.281183 0.1779864255E-01 after 358 steps, step: 0.54101E-02 mylbfgs> Energy and RMS force= -1046.281755 0.1605696174E-01 after 359 steps, step: 0.95956E-02 mylbfgs> Energy and RMS force= -1046.282202 0.2026519404E-01 after 360 steps, step: 0.12490E-01 mylbfgs> Energy and RMS force= -1046.282858 0.2047562917E-01 after 361 steps, step: 0.24975E-01 mylbfgs> Energy and RMS force= -1046.283423 0.2145980938E-01 after 362 steps, step: 0.17379E-01 mylbfgs> Energy and RMS force= -1046.283988 0.1748932842E-01 after 363 steps, step: 0.14164E-01 mylbfgs> Energy and RMS force= -1046.284528 0.1958766381E-01 after 364 steps, step: 0.12759E-01 mylbfgs> Energy and RMS force= -1046.285035 0.2206328170E-01 after 365 steps, step: 0.12396E-01 mylbfgs> Energy and RMS force= -1046.285516 0.1612641634E-01 after 366 steps, step: 0.10166E-01 mylbfgs> Energy and RMS force= -1046.285978 0.1590438176E-01 after 367 steps, step: 0.14692E-01 mylbfgs> Energy and RMS force= -1046.286345 0.1998449780E-01 after 368 steps, step: 0.13582E-01 mylbfgs> Energy and RMS force= -1046.286743 0.1497227138E-01 after 369 steps, step: 0.10562E-01 mylbfgs> Energy and RMS force= -1046.287185 0.1593152292E-01 after 370 steps, step: 0.15096E-01 mylbfgs> Energy and RMS force= -1046.287495 0.1914754892E-01 after 371 steps, step: 0.92725E-02 mylbfgs> Energy and RMS force= -1046.287821 0.1494681950E-01 after 372 steps, step: 0.57294E-02 mylbfgs> Energy and RMS force= -1046.288306 0.1565703550E-01 after 373 steps, step: 0.12692E-01 mylbfgs> Energy and RMS force= -1046.288559 0.2191348968E-01 after 374 steps, step: 0.11093E-01 mylbfgs> Energy and RMS force= -1046.288825 0.1394019463E-01 after 375 steps, step: 0.51883E-02 mylbfgs> Energy and RMS force= -1046.289185 0.1138885505E-01 after 376 steps, step: 0.11059E-01 mylbfgs> Energy and RMS force= -1046.289398 0.1314173752E-01 after 377 steps, step: 0.63857E-02 mylbfgs> Energy and RMS force= -1046.289688 0.2018579805E-01 after 378 steps, step: 0.15092E-01 mylbfgs> Energy and RMS force= -1046.289981 0.1269310204E-01 after 379 steps, step: 0.64582E-02 mylbfgs> Energy and RMS force= -1046.290211 0.1295586545E-01 after 380 steps, step: 0.42174E-02 mylbfgs> Energy and RMS force= -1046.290569 0.1658439043E-01 after 381 steps, step: 0.94963E-02 mylbfgs> Energy and RMS force= -1046.290801 0.3150816069E-01 after 382 steps, step: 0.19220E-01 mylbfgs> Energy and RMS force= -1046.291201 0.1429046190E-01 after 383 steps, step: 0.44000E-02 mylbfgs> Energy and RMS force= -1046.291503 0.1187877334E-01 after 384 steps, step: 0.78574E-02 mylbfgs> Energy and RMS force= -1046.291763 0.1431511513E-01 after 385 steps, step: 0.86553E-02 mylbfgs> Energy and RMS force= -1046.292232 0.1969803397E-01 after 386 steps, step: 0.15174E-01 mylbfgs> Energy and RMS force= -1046.292565 0.2517002610E-01 after 387 steps, step: 0.26239E-01 mylbfgs> Energy and RMS force= -1046.292966 0.1174797857E-01 after 388 steps, step: 0.32838E-02 mylbfgs> Energy and RMS force= -1046.293266 0.1415766342E-01 after 389 steps, step: 0.37202E-02 mylbfgs> Energy and RMS force= -1046.293623 0.1733331944E-01 after 390 steps, step: 0.87257E-02 mylbfgs> Energy and RMS force= -1046.293820 0.4626028401E-01 after 391 steps, step: 0.25423E-01 mylbfgs> Energy and RMS force= -1046.294574 0.1603752954E-01 after 392 steps, step: 0.89919E-02 mylbfgs> Energy and RMS force= -1046.294903 0.1321723709E-01 after 393 steps, step: 0.88057E-02 mylbfgs> Energy and RMS force= -1046.295349 0.1786187403E-01 after 394 steps, step: 0.16022E-01 mylbfgs> Energy and RMS force= -1046.295957 0.2062176981E-01 after 395 steps, step: 0.19779E-01 energy increase: -1046.29595733544 to -1046.29565681392 decreasing step to 0.42296090E-02 mylbfgs> Energy and RMS force= -1046.296117 0.1844474664E-01 after 396 steps, step: 0.42296E-02 mylbfgs> Energy and RMS force= -1046.296835 0.1259224908E-01 after 397 steps, step: 0.26383E-01 mylbfgs> Energy and RMS force= -1046.297282 0.1482312052E-01 after 398 steps, step: 0.13473E-01 mylbfgs> Energy and RMS force= -1046.297755 0.2518410311E-01 after 399 steps, step: 0.29565E-01 mylbfgs> Energy and RMS force= -1046.298147 0.1325154701E-01 after 400 steps, step: 0.45201E-02 mylbfgs> Energy and RMS force= -1046.298343 0.1237009473E-01 after 401 steps, step: 0.30620E-02 mylbfgs> Energy and RMS force= -1046.298723 0.1626552030E-01 after 402 steps, step: 0.69169E-02 mylbfgs> Energy and RMS force= -1046.298885 0.2898930976E-01 after 403 steps, step: 0.18233E-01 mylbfgs> Energy and RMS force= -1046.299186 0.1174806681E-01 after 404 steps, step: 0.56491E-02 mylbfgs> Energy and RMS force= -1046.299352 0.9303046013E-02 after 405 steps, step: 0.77810E-02 mylbfgs> Energy and RMS force= -1046.299554 0.1253424060E-01 after 406 steps, step: 0.11234E-01 mylbfgs> Energy and RMS force= -1046.299899 0.1475398450E-01 after 407 steps, step: 0.14106E-01 energy increase: -1046.29989920946 to -1046.29966650458 decreasing step to 0.28579329E-02 mylbfgs> Energy and RMS force= -1046.299975 0.1395547061E-01 after 408 steps, step: 0.28579E-02 mylbfgs> Energy and RMS force= -1046.300355 0.1069407997E-01 after 409 steps, step: 0.15997E-01 mylbfgs> Energy and RMS force= -1046.300659 0.1156800133E-01 after 410 steps, step: 0.88709E-02 mylbfgs> Energy and RMS force= -1046.300887 0.2402347182E-01 after 411 steps, step: 0.18201E-01 mylbfgs> Energy and RMS force= -1046.301168 0.9300045431E-02 after 412 steps, step: 0.66920E-02 mylbfgs> Energy and RMS force= -1046.301258 0.8505378046E-02 after 413 steps, step: 0.25274E-02 mylbfgs> Energy and RMS force= -1046.301506 0.1260336021E-01 after 414 steps, step: 0.50918E-02 mylbfgs> Energy and RMS force= -1046.301656 0.2509247442E-01 after 415 steps, step: 0.13728E-01 mylbfgs> Energy and RMS force= -1046.301915 0.1083116197E-01 after 416 steps, step: 0.66589E-02 mylbfgs> Energy and RMS force= -1046.302083 0.9271470054E-02 after 417 steps, step: 0.11024E-01 mylbfgs> Energy and RMS force= -1046.302269 0.1138990602E-01 after 418 steps, step: 0.10388E-01 mylbfgs> Energy and RMS force= -1046.302644 0.1848699681E-01 after 419 steps, step: 0.18521E-01 mylbfgs> Energy and RMS force= -1046.302856 0.2336584226E-01 after 420 steps, step: 0.22380E-01 mylbfgs> Energy and RMS force= -1046.303136 0.9245606779E-02 after 421 steps, step: 0.93465E-02 mylbfgs> Energy and RMS force= -1046.303280 0.9178741971E-02 after 422 steps, step: 0.48558E-02 mylbfgs> Energy and RMS force= -1046.303447 0.1145264765E-01 after 423 steps, step: 0.35720E-02 mylbfgs> Energy and RMS force= -1046.303615 0.2729506440E-01 after 424 steps, step: 0.12320E-01 mylbfgs> Energy and RMS force= -1046.303912 0.1057783161E-01 after 425 steps, step: 0.11106E-01 mylbfgs> Energy and RMS force= -1046.304046 0.8421858890E-02 after 426 steps, step: 0.86973E-02 mylbfgs> Energy and RMS force= -1046.304206 0.1004682054E-01 after 427 steps, step: 0.12904E-01 mylbfgs> Energy and RMS force= -1046.304424 0.1538372531E-01 after 428 steps, step: 0.12642E-01 mylbfgs> Energy and RMS force= -1046.304658 0.1326688880E-01 after 429 steps, step: 0.13806E-01 mylbfgs> Energy and RMS force= -1046.304830 0.8421675641E-02 after 430 steps, step: 0.18727E-02 mylbfgs> Energy and RMS force= -1046.304982 0.9301569752E-02 after 431 steps, step: 0.72431E-02 mylbfgs> Energy and RMS force= -1046.305099 0.1136703405E-01 after 432 steps, step: 0.25498E-02 mylbfgs> Energy and RMS force= -1046.305284 0.9964553396E-02 after 433 steps, step: 0.97336E-02 mylbfgs> Energy and RMS force= -1046.305442 0.2080407934E-01 after 434 steps, step: 0.18455E-01 mylbfgs> Energy and RMS force= -1046.305642 0.9282317172E-02 after 435 steps, step: 0.68889E-02 mylbfgs> Energy and RMS force= -1046.305757 0.8573918647E-02 after 436 steps, step: 0.37761E-02 mylbfgs> Energy and RMS force= -1046.305964 0.1056057120E-01 after 437 steps, step: 0.56864E-02 mylbfgs> Energy and RMS force= -1046.306066 0.2530569211E-01 after 438 steps, step: 0.87999E-02 mylbfgs> Energy and RMS force= -1046.306294 0.1078368909E-01 after 439 steps, step: 0.26810E-02 mylbfgs> Energy and RMS force= -1046.306440 0.7565099509E-02 after 440 steps, step: 0.40786E-02 mylbfgs> Energy and RMS force= -1046.306581 0.9715337203E-02 after 441 steps, step: 0.57334E-02 mylbfgs> Energy and RMS force= -1046.306805 0.1124151463E-01 after 442 steps, step: 0.93902E-02 energy increase: -1046.30680506939 to -1046.30662508088 decreasing step to 0.21927620E-02 mylbfgs> Energy and RMS force= -1046.306864 0.1020226867E-01 after 443 steps, step: 0.21928E-02 mylbfgs> Energy and RMS force= -1046.307142 0.8301024427E-02 after 444 steps, step: 0.15842E-01 mylbfgs> Energy and RMS force= -1046.307373 0.1035725571E-01 after 445 steps, step: 0.85165E-02 mylbfgs> Energy and RMS force= -1046.307594 0.2014538324E-01 after 446 steps, step: 0.19658E-01 mylbfgs> Energy and RMS force= -1046.307829 0.9265782297E-02 after 447 steps, step: 0.40404E-02 mylbfgs> Energy and RMS force= -1046.307923 0.8666678385E-02 after 448 steps, step: 0.25344E-02 mylbfgs> Energy and RMS force= -1046.308157 0.1378380156E-01 after 449 steps, step: 0.36501E-02 mylbfgs> Energy and RMS force= -1046.308356 0.1824158717E-01 after 450 steps, step: 0.13945E-01 mylbfgs> Energy and RMS force= -1046.308542 0.9263463722E-02 after 451 steps, step: 0.74656E-02 mylbfgs> Energy and RMS force= -1046.308694 0.8059573726E-02 after 452 steps, step: 0.12246E-01 mylbfgs> Energy and RMS force= -1046.308833 0.9887739677E-02 after 453 steps, step: 0.89717E-02 mylbfgs> Energy and RMS force= -1046.309066 0.2045666811E-01 after 454 steps, step: 0.21643E-01 mylbfgs> Energy and RMS force= -1046.309303 0.1109809393E-01 after 455 steps, step: 0.37303E-02 mylbfgs> Energy and RMS force= -1046.309424 0.8871009255E-02 after 456 steps, step: 0.38156E-02 mylbfgs> Energy and RMS force= -1046.309598 0.9714538585E-02 after 457 steps, step: 0.28464E-02 mylbfgs> Energy and RMS force= -1046.309736 0.2023873044E-01 after 458 steps, step: 0.10221E-01 mylbfgs> Energy and RMS force= -1046.309929 0.1053038835E-01 after 459 steps, step: 0.65721E-02 mylbfgs> Energy and RMS force= -1046.310109 0.8391062214E-02 after 460 steps, step: 0.13657E-01 mylbfgs> Energy and RMS force= -1046.310236 0.9087908951E-02 after 461 steps, step: 0.91430E-02 mylbfgs> Energy and RMS force= -1046.310335 0.2662310530E-01 after 462 steps, step: 0.17499E-01 mylbfgs> Energy and RMS force= -1046.310587 0.8413386864E-02 after 463 steps, step: 0.32465E-02 mylbfgs> Energy and RMS force= -1046.310675 0.6743205568E-02 after 464 steps, step: 0.27677E-02 mylbfgs> Energy and RMS force= -1046.310803 0.8143874415E-02 after 465 steps, step: 0.22218E-02 mylbfgs> Energy and RMS force= -1046.310961 0.1435811680E-01 after 466 steps, step: 0.74889E-02 mylbfgs> Energy and RMS force= -1046.311140 0.8902000055E-02 after 467 steps, step: 0.10279E-01 mylbfgs> Energy and RMS force= -1046.311259 0.6731835516E-02 after 468 steps, step: 0.73726E-02 mylbfgs> Energy and RMS force= -1046.311393 0.1185822328E-01 after 469 steps, step: 0.12426E-01 mylbfgs> Energy and RMS force= -1046.311506 0.1077974480E-01 after 470 steps, step: 0.54032E-02 mylbfgs> Energy and RMS force= -1046.311613 0.9026428661E-02 after 471 steps, step: 0.19468E-02 mylbfgs> Energy and RMS force= -1046.311805 0.1515797166E-01 after 472 steps, step: 0.85000E-02 mylbfgs> Energy and RMS force= -1046.311914 0.1293972436E-01 after 473 steps, step: 0.50380E-02 mylbfgs> Energy and RMS force= -1046.311998 0.8598571460E-02 after 474 steps, step: 0.15886E-02 mylbfgs> Energy and RMS force= -1046.312206 0.7348401290E-02 after 475 steps, step: 0.97167E-02 mylbfgs> Energy and RMS force= -1046.312323 0.8789850257E-02 after 476 steps, step: 0.70626E-02 mylbfgs> Energy and RMS force= -1046.312243 0.3283929804E-01 after 477 steps, step: 0.19019E-01 mylbfgs> Energy and RMS force= -1046.312592 0.7539657432E-02 after 478 steps, step: 0.29875E-02 mylbfgs> Energy and RMS force= -1046.312659 0.5819452154E-02 after 479 steps, step: 0.13521E-02 mylbfgs> Energy and RMS force= -1046.312796 0.7886208185E-02 after 480 steps, step: 0.47617E-02 mylbfgs> Energy and RMS force= -1046.312934 0.1231386164E-01 after 481 steps, step: 0.73317E-02 mylbfgs> Energy and RMS force= -1046.313098 0.8626899235E-02 after 482 steps, step: 0.12649E-01 mylbfgs> Energy and RMS force= -1046.313215 0.6877266457E-02 after 483 steps, step: 0.59192E-02 mylbfgs> Energy and RMS force= -1046.313349 0.9880314765E-02 after 484 steps, step: 0.82412E-02 mylbfgs> Energy and RMS force= -1046.313449 0.1053692662E-01 after 485 steps, step: 0.38758E-02 mylbfgs> Energy and RMS force= -1046.313564 0.8542457245E-02 after 486 steps, step: 0.36862E-02 mylbfgs> Energy and RMS force= -1046.313719 0.1244465788E-01 after 487 steps, step: 0.97606E-02 mylbfgs> Energy and RMS force= -1046.313820 0.1035721952E-01 after 488 steps, step: 0.46314E-02 mylbfgs> Energy and RMS force= -1046.313899 0.8361586433E-02 after 489 steps, step: 0.33523E-02 mylbfgs> Energy and RMS force= -1046.314093 0.9369581412E-02 after 490 steps, step: 0.13294E-01 mylbfgs> Energy and RMS force= -1046.314182 0.1395233789E-01 after 491 steps, step: 0.68679E-02 mylbfgs> Energy and RMS force= -1046.314283 0.9723016648E-02 after 492 steps, step: 0.37464E-02 mylbfgs> Energy and RMS force= -1046.314474 0.7489496107E-02 after 493 steps, step: 0.90817E-02 mylbfgs> Energy and RMS force= -1046.314565 0.9042887138E-02 after 494 steps, step: 0.41317E-02 mylbfgs> Energy and RMS force= -1046.314741 0.8955291669E-02 after 495 steps, step: 0.10276E-01 mylbfgs> Energy and RMS force= -1046.314841 0.1727745306E-01 after 496 steps, step: 0.86340E-02 mylbfgs> Energy and RMS force= -1046.314975 0.8329950026E-02 after 497 steps, step: 0.12927E-02 mylbfgs> Energy and RMS force= -1046.315078 0.6639094512E-02 after 498 steps, step: 0.55809E-02 mylbfgs> Energy and RMS force= -1046.315168 0.7658360494E-02 after 499 steps, step: 0.51955E-02 mylbfgs> Energy and RMS force= -1046.315285 0.1709868712E-01 after 500 steps, step: 0.11541E-01 mylbfgs> Energy and RMS force= -1046.315428 0.7376866658E-02 after 501 steps, step: 0.71184E-02 mylbfgs> Energy and RMS force= -1046.315498 0.5778649363E-02 after 502 steps, step: 0.28925E-02 mylbfgs> Energy and RMS force= -1046.315595 0.7855532499E-02 after 503 steps, step: 0.37571E-02 mylbfgs> Energy and RMS force= -1046.315670 0.1419950120E-01 after 504 steps, step: 0.64831E-02 mylbfgs> Energy and RMS force= -1046.315771 0.8197051840E-02 after 505 steps, step: 0.33048E-02 mylbfgs> Energy and RMS force= -1046.315890 0.6264379233E-02 after 506 steps, step: 0.86218E-02 mylbfgs> Energy and RMS force= -1046.315959 0.7166325165E-02 after 507 steps, step: 0.51556E-02 mylbfgs> Energy and RMS force= -1046.316032 0.1849179584E-01 after 508 steps, step: 0.13918E-01 mylbfgs> Energy and RMS force= -1046.316175 0.6794022312E-02 after 509 steps, step: 0.23875E-02 mylbfgs> Energy and RMS force= -1046.316237 0.6082341499E-02 after 510 steps, step: 0.21759E-02 mylbfgs> Energy and RMS force= -1046.316329 0.7227360621E-02 after 511 steps, step: 0.35142E-02 mylbfgs> Energy and RMS force= -1046.316425 0.1454945135E-01 after 512 steps, step: 0.74294E-02 mylbfgs> Energy and RMS force= -1046.316547 0.7358115812E-02 after 513 steps, step: 0.71103E-02 mylbfgs> Energy and RMS force= -1046.316634 0.5772778275E-02 after 514 steps, step: 0.67118E-02 mylbfgs> Energy and RMS force= -1046.316721 0.8014681621E-02 after 515 steps, step: 0.82345E-02 mylbfgs> Energy and RMS force= -1046.316801 0.1262093077E-01 after 516 steps, step: 0.98092E-02 mylbfgs> Energy and RMS force= -1046.316896 0.7215545304E-02 after 517 steps, step: 0.22807E-02 mylbfgs> Energy and RMS force= -1046.317000 0.6188635512E-02 after 518 steps, step: 0.36491E-02 mylbfgs> Energy and RMS force= -1046.317064 0.7221377421E-02 after 519 steps, step: 0.31157E-02 mylbfgs> Energy and RMS force= -1046.317149 0.1234259709E-01 after 520 steps, step: 0.93690E-02 mylbfgs> Energy and RMS force= -1046.317241 0.6086780906E-02 after 521 steps, step: 0.40427E-02 mylbfgs> Energy and RMS force= -1046.317295 0.5968822631E-02 after 522 steps, step: 0.29474E-02 mylbfgs> Energy and RMS force= -1046.317370 0.7070900410E-02 after 523 steps, step: 0.51035E-02 mylbfgs> Energy and RMS force= -1046.317413 0.1724208963E-01 after 524 steps, step: 0.95381E-02 mylbfgs> Energy and RMS force= -1046.317521 0.6690727524E-02 after 525 steps, step: 0.17923E-02 mylbfgs> Energy and RMS force= -1046.317578 0.5105100431E-02 after 526 steps, step: 0.23176E-02 mylbfgs> Energy and RMS force= -1046.317636 0.6283488052E-02 after 527 steps, step: 0.35101E-02 mylbfgs> Energy and RMS force= -1046.317729 0.7326167266E-02 after 528 steps, step: 0.55056E-02 mylbfgs> Energy and RMS force= -1046.317708 0.2048549779E-01 after 529 steps, step: 0.12167E-01 mylbfgs> Energy and RMS force= -1046.317857 0.5162648367E-02 after 530 steps, step: 0.27110E-02 mylbfgs> Energy and RMS force= -1046.317889 0.4700270985E-02 after 531 steps, step: 0.10823E-02 mylbfgs> Energy and RMS force= -1046.317970 0.6759868064E-02 after 532 steps, step: 0.34216E-02 mylbfgs> Energy and RMS force= -1046.318065 0.9998879449E-02 after 533 steps, step: 0.60973E-02 mylbfgs> Energy and RMS force= -1046.318155 0.9382352142E-02 after 534 steps, step: 0.10871E-01 mylbfgs> Energy and RMS force= -1046.318226 0.5222393463E-02 after 535 steps, step: 0.28340E-02 mylbfgs> Energy and RMS force= -1046.318290 0.6097941619E-02 after 536 steps, step: 0.35505E-02 mylbfgs> Energy and RMS force= -1046.318341 0.7172726354E-02 after 537 steps, step: 0.30958E-02 mylbfgs> Energy and RMS force= -1046.318430 0.8198447073E-02 after 538 steps, step: 0.71227E-02 mylbfgs> Energy and RMS force= -1046.318493 0.8401516691E-02 after 539 steps, step: 0.49870E-02 mylbfgs> Energy and RMS force= -1046.318547 0.6117341123E-02 after 540 steps, step: 0.27915E-02 mylbfgs> Energy and RMS force= -1046.318619 0.6396420137E-02 after 541 steps, step: 0.36165E-02 mylbfgs> Energy and RMS force= -1046.318691 0.8721033941E-02 after 542 steps, step: 0.54436E-02 mylbfgs> Energy and RMS force= -1046.318782 0.7289163894E-02 after 543 steps, step: 0.89719E-02 mylbfgs> Energy and RMS force= -1046.318854 0.6186206346E-02 after 544 steps, step: 0.48266E-02 mylbfgs> Energy and RMS force= -1046.318922 0.6995583876E-02 after 545 steps, step: 0.48161E-02 mylbfgs> Energy and RMS force= -1046.318975 0.6682815839E-02 after 546 steps, step: 0.24361E-02 mylbfgs> Energy and RMS force= -1046.319043 0.5977699663E-02 after 547 steps, step: 0.28236E-02 mylbfgs> Energy and RMS force= -1046.319113 0.8947479075E-02 after 548 steps, step: 0.62518E-02 mylbfgs> Energy and RMS force= -1046.319179 0.6847587126E-02 after 549 steps, step: 0.59064E-02 mylbfgs> Energy and RMS force= -1046.319255 0.6559937600E-02 after 550 steps, step: 0.60383E-02 mylbfgs> Energy and RMS force= -1046.319329 0.8855411769E-02 after 551 steps, step: 0.77163E-02 mylbfgs> Energy and RMS force= -1046.319397 0.7268881704E-02 after 552 steps, step: 0.70422E-02 mylbfgs> Energy and RMS force= -1046.319451 0.5831999103E-02 after 553 steps, step: 0.24961E-02 mylbfgs> Energy and RMS force= -1046.319523 0.6386869265E-02 after 554 steps, step: 0.31647E-02 mylbfgs> Energy and RMS force= -1046.319566 0.8642261094E-02 after 555 steps, step: 0.48626E-02 mylbfgs> Energy and RMS force= -1046.319613 0.5924496318E-02 after 556 steps, step: 0.23080E-02 mylbfgs> Energy and RMS force= -1046.319685 0.5659939583E-02 after 557 steps, step: 0.68647E-02 mylbfgs> Energy and RMS force= -1046.319730 0.6502639247E-02 after 558 steps, step: 0.46900E-02 mylbfgs> Energy and RMS force= -1046.319802 0.7017393916E-02 after 559 steps, step: 0.80314E-02 mylbfgs> Energy and RMS force= -1046.319855 0.7385607924E-02 after 560 steps, step: 0.35188E-02 mylbfgs> Energy and RMS force= -1046.319901 0.5529491435E-02 after 561 steps, step: 0.14862E-02 mylbfgs> Energy and RMS force= -1046.319957 0.5469862705E-02 after 562 steps, step: 0.19005E-02 mylbfgs> Energy and RMS force= -1046.320006 0.7244123751E-02 after 563 steps, step: 0.37182E-02 mylbfgs> Energy and RMS force= -1046.320065 0.5690567323E-02 after 564 steps, step: 0.60223E-02 mylbfgs> Energy and RMS force= -1046.320121 0.6152196503E-02 after 565 steps, step: 0.59966E-02 mylbfgs> Energy and RMS force= -1046.320170 0.6248264171E-02 after 566 steps, step: 0.45743E-02 mylbfgs> Energy and RMS force= -1046.320219 0.5573520221E-02 after 567 steps, step: 0.26589E-02 mylbfgs> Energy and RMS force= -1046.320288 0.6589075621E-02 after 568 steps, step: 0.42184E-02 mylbfgs> Energy and RMS force= -1046.320341 0.7665543027E-02 after 569 steps, step: 0.38002E-02 mylbfgs> Energy and RMS force= -1046.320392 0.5806104667E-02 after 570 steps, step: 0.25214E-02 mylbfgs> Energy and RMS force= -1046.320465 0.6015374399E-02 after 571 steps, step: 0.73058E-02 mylbfgs> Energy and RMS force= -1046.320507 0.7984384859E-02 after 572 steps, step: 0.48923E-02 mylbfgs> Energy and RMS force= -1046.320552 0.5668398264E-02 after 573 steps, step: 0.29052E-02 mylbfgs> Energy and RMS force= -1046.320617 0.5259759205E-02 after 574 steps, step: 0.60553E-02 mylbfgs> Energy and RMS force= -1046.320657 0.6755844322E-02 after 575 steps, step: 0.31771E-02 mylbfgs> Energy and RMS force= -1046.320710 0.5958966327E-02 after 576 steps, step: 0.32892E-02 mylbfgs> Energy and RMS force= -1046.320768 0.1038410485E-01 after 577 steps, step: 0.79261E-02 mylbfgs> Energy and RMS force= -1046.320824 0.5223412043E-02 after 578 steps, step: 0.27884E-02 mylbfgs> Energy and RMS force= -1046.320851 0.4375915738E-02 after 579 steps, step: 0.92667E-03 mylbfgs> Energy and RMS force= -1046.320910 0.5258707224E-02 after 580 steps, step: 0.33364E-02 mylbfgs> Energy and RMS force= -1046.320927 0.1320936935E-01 after 581 steps, step: 0.79975E-02 mylbfgs> Energy and RMS force= -1046.320985 0.5628358271E-02 after 582 steps, step: 0.87093E-03 mylbfgs> Energy and RMS force= -1046.321024 0.3967862631E-02 after 583 steps, step: 0.31592E-02 mylbfgs> Energy and RMS force= -1046.321064 0.5295742929E-02 after 584 steps, step: 0.46867E-02 mylbfgs> Energy and RMS force= -1046.321126 0.5583988207E-02 after 585 steps, step: 0.63737E-02 mylbfgs> Energy and RMS force= -1046.321139 0.1886136982E-01 after 586 steps, step: 0.11273E-01 mylbfgs> Energy and RMS force= -1046.321255 0.5108340907E-02 after 587 steps, step: 0.14885E-02 mylbfgs> Energy and RMS force= -1046.321289 0.3362237347E-02 after 588 steps, step: 0.82029E-03 mylbfgs> Energy and RMS force= -1046.321334 0.4555729813E-02 after 589 steps, step: 0.24490E-02 mylbfgs> Energy and RMS force= -1046.321394 0.5786750876E-02 after 590 steps, step: 0.47517E-02 mylbfgs> Energy and RMS force= -1046.321401 0.1571664803E-01 after 591 steps, step: 0.13107E-01 mylbfgs> Energy and RMS force= -1046.321502 0.3986053260E-02 after 592 steps, step: 0.13764E-02 mylbfgs> Energy and RMS force= -1046.321523 0.3733486559E-02 after 593 steps, step: 0.81046E-03 mylbfgs> Energy and RMS force= -1046.321572 0.5417324421E-02 after 594 steps, step: 0.31840E-02 mylbfgs> Energy and RMS force= -1046.321599 0.1187449591E-01 after 595 steps, step: 0.70169E-02 mylbfgs> Energy and RMS force= -1046.321657 0.4462257047E-02 after 596 steps, step: 0.15896E-02 mylbfgs> Energy and RMS force= -1046.321686 0.3644104698E-02 after 597 steps, step: 0.20012E-02 mylbfgs> Energy and RMS force= -1046.321716 0.4382937935E-02 after 598 steps, step: 0.28017E-02 mylbfgs> Energy and RMS force= -1046.321765 0.8097101525E-02 after 599 steps, step: 0.52433E-02 mylbfgs> Energy and RMS force= -1046.321823 0.5481196971E-02 after 600 steps, step: 0.70056E-02 mylbfgs> Energy and RMS force= -1046.321872 0.4466579478E-02 after 601 steps, step: 0.36958E-02 mylbfgs> Energy and RMS force= -1046.321940 0.8486062279E-02 after 602 steps, step: 0.70073E-02 mylbfgs> Energy and RMS force= -1046.321995 0.6976182405E-02 after 603 steps, step: 0.47305E-02 mylbfgs> Energy and RMS force= -1046.322041 0.5741131177E-02 after 604 steps, step: 0.24146E-02 mylbfgs> Energy and RMS force= -1046.322124 0.7916523446E-02 after 605 steps, step: 0.84139E-02 mylbfgs> Energy and RMS force= -1046.322157 0.9373472702E-02 after 606 steps, step: 0.60254E-02 mylbfgs> Energy and RMS force= -1046.322193 0.5259025385E-02 after 607 steps, step: 0.55150E-03 mylbfgs> Energy and RMS force= -1046.322245 0.3971823190E-02 after 608 steps, step: 0.31948E-02 mylbfgs> Energy and RMS force= -1046.322278 0.4741990114E-02 after 609 steps, step: 0.37432E-02 mylbfgs> Energy and RMS force= -1046.322345 0.6509434346E-02 after 610 steps, step: 0.72222E-02 mylbfgs> Energy and RMS force= -1046.322349 0.1385720369E-01 after 611 steps, step: 0.13845E-01 mylbfgs> Energy and RMS force= -1046.322430 0.3843049129E-02 after 612 steps, step: 0.34438E-02 mylbfgs> Energy and RMS force= -1046.322450 0.3644681451E-02 after 613 steps, step: 0.69639E-03 mylbfgs> Energy and RMS force= -1046.322495 0.4720849207E-02 after 614 steps, step: 0.20124E-02 mylbfgs> Energy and RMS force= -1046.322550 0.7146759031E-02 after 615 steps, step: 0.62520E-02 mylbfgs> Energy and RMS force= -1046.322592 0.7224382636E-02 after 616 steps, step: 0.96651E-02 mylbfgs> Energy and RMS force= -1046.322630 0.3596262931E-02 after 617 steps, step: 0.18098E-02 mylbfgs> Energy and RMS force= -1046.322662 0.4216727777E-02 after 618 steps, step: 0.32185E-02 mylbfgs> Energy and RMS force= -1046.322694 0.5081288918E-02 after 619 steps, step: 0.30934E-02 mylbfgs> Energy and RMS force= -1046.322716 0.1192717080E-01 after 620 steps, step: 0.80030E-02 mylbfgs> Energy and RMS force= -1046.322774 0.3942698713E-02 after 621 steps, step: 0.15182E-02 mylbfgs> Energy and RMS force= -1046.322794 0.3296388671E-02 after 622 steps, step: 0.94483E-03 mylbfgs> Energy and RMS force= -1046.322826 0.4571058735E-02 after 623 steps, step: 0.21015E-02 mylbfgs> Energy and RMS force= -1046.322867 0.6255735262E-02 after 624 steps, step: 0.43504E-02 mylbfgs> Energy and RMS force= -1046.322913 0.5957922324E-02 after 625 steps, step: 0.75849E-02 mylbfgs> Energy and RMS force= -1046.322952 0.4312376544E-02 after 626 steps, step: 0.39494E-02 mylbfgs> Energy and RMS force= -1046.322991 0.4818592896E-02 after 627 steps, step: 0.40316E-02 mylbfgs> Energy and RMS force= -1046.323024 0.5395300518E-02 after 628 steps, step: 0.26531E-02 mylbfgs> Energy and RMS force= -1046.323069 0.6654721703E-02 after 629 steps, step: 0.53384E-02 mylbfgs> Energy and RMS force= -1046.323104 0.4668658442E-02 after 630 steps, step: 0.31947E-02 mylbfgs> Energy and RMS force= -1046.323128 0.3916512470E-02 after 631 steps, step: 0.13992E-02 mylbfgs> Energy and RMS force= -1046.323163 0.4592020879E-02 after 632 steps, step: 0.25251E-02 mylbfgs> Energy and RMS force= -1046.323190 0.7882886490E-02 after 633 steps, step: 0.47398E-02 mylbfgs> Energy and RMS force= -1046.323223 0.4196766018E-02 after 634 steps, step: 0.26087E-02 mylbfgs> Energy and RMS force= -1046.323253 0.3478542749E-02 after 635 steps, step: 0.45614E-02 mylbfgs> Energy and RMS force= -1046.323274 0.4202610553E-02 after 636 steps, step: 0.25200E-02 mylbfgs> Energy and RMS force= -1046.323310 0.7904934922E-02 after 637 steps, step: 0.62695E-02 mylbfgs> Energy and RMS force= -1046.323348 0.4441867187E-02 after 638 steps, step: 0.31788E-02 mylbfgs> Energy and RMS force= -1046.323372 0.3478107766E-02 after 639 steps, step: 0.13155E-02 mylbfgs> Energy and RMS force= -1046.323406 0.4660420488E-02 after 640 steps, step: 0.19972E-02 mylbfgs> Energy and RMS force= -1046.323435 0.6651671660E-02 after 641 steps, step: 0.35972E-02 mylbfgs> Energy and RMS force= -1046.323471 0.4982098489E-02 after 642 steps, step: 0.35707E-02 mylbfgs> Energy and RMS force= -1046.323522 0.5154279088E-02 after 643 steps, step: 0.89993E-02 mylbfgs> Energy and RMS force= -1046.323545 0.6155751032E-02 after 644 steps, step: 0.46849E-02 mylbfgs> Energy and RMS force= -1046.323565 0.4131198216E-02 after 645 steps, step: 0.36205E-03 mylbfgs> Energy and RMS force= -1046.323604 0.3228881977E-02 after 646 steps, step: 0.16294E-02 mylbfgs> Energy and RMS force= -1046.323623 0.3540656510E-02 after 647 steps, step: 0.21171E-02 mylbfgs> Energy and RMS force= -1046.323638 0.8669035342E-02 after 648 steps, step: 0.58745E-02 mylbfgs> Energy and RMS force= -1046.323671 0.2920663263E-02 after 649 steps, step: 0.15863E-02 mylbfgs> Energy and RMS force= -1046.323683 0.2549138368E-02 after 650 steps, step: 0.61982E-03 mylbfgs> Energy and RMS force= -1046.323703 0.3271512225E-02 after 651 steps, step: 0.21072E-02 mylbfgs> Energy and RMS force= -1046.323721 0.6178783283E-02 after 652 steps, step: 0.34340E-02 mylbfgs> Energy and RMS force= -1046.323744 0.3416085787E-02 after 653 steps, step: 0.22430E-02 mylbfgs> Energy and RMS force= -1046.323765 0.2675395200E-02 after 654 steps, step: 0.24361E-02 mylbfgs> Energy and RMS force= -1046.323783 0.3560568171E-02 after 655 steps, step: 0.22667E-02 mylbfgs> Energy and RMS force= -1046.323805 0.5865119998E-02 after 656 steps, step: 0.40245E-02 mylbfgs> Energy and RMS force= -1046.323830 0.3627588602E-02 after 657 steps, step: 0.20300E-02 mylbfgs> Energy and RMS force= -1046.323855 0.3128128986E-02 after 658 steps, step: 0.20124E-02 mylbfgs> Energy and RMS force= -1046.323877 0.4150014987E-02 after 659 steps, step: 0.23417E-02 mylbfgs> Energy and RMS force= -1046.323900 0.5080655457E-02 after 660 steps, step: 0.40220E-02 mylbfgs> Energy and RMS force= -1046.323923 0.3356084859E-02 after 661 steps, step: 0.25072E-02 mylbfgs> Energy and RMS force= -1046.323944 0.2981987245E-02 after 662 steps, step: 0.26131E-02 mylbfgs> Energy and RMS force= -1046.323958 0.3664846537E-02 after 663 steps, step: 0.19920E-02 mylbfgs> Energy and RMS force= -1046.323978 0.3385180317E-02 after 664 steps, step: 0.23862E-02 mylbfgs> Energy and RMS force= -1046.323997 0.5139040824E-02 after 665 steps, step: 0.34686E-02 mylbfgs> Energy and RMS force= -1046.324014 0.2768061848E-02 after 666 steps, step: 0.11889E-02 mylbfgs> Energy and RMS force= -1046.324024 0.2504932942E-02 after 667 steps, step: 0.49562E-03 mylbfgs> Energy and RMS force= -1046.324040 0.2945098515E-02 after 668 steps, step: 0.14530E-02 mylbfgs> Energy and RMS force= -1046.324048 0.6600198065E-02 after 669 steps, step: 0.32734E-02 mylbfgs> Energy and RMS force= -1046.324066 0.2768095510E-02 after 670 steps, step: 0.85846E-03 mylbfgs> Energy and RMS force= -1046.324076 0.2085847322E-02 after 671 steps, step: 0.11913E-02 mylbfgs> Energy and RMS force= -1046.324085 0.2562637440E-02 after 672 steps, step: 0.14872E-02 mylbfgs> Energy and RMS force= -1046.324102 0.2832830486E-02 after 673 steps, step: 0.21329E-02 mylbfgs> Energy and RMS force= -1046.324087 0.9868469264E-02 after 674 steps, step: 0.43854E-02 mylbfgs> Energy and RMS force= -1046.324122 0.1907612874E-02 after 675 steps, step: 0.15980E-02 mylbfgs> Energy and RMS force= -1046.324126 0.1559583145E-02 after 676 steps, step: 0.26017E-03 mylbfgs> Energy and RMS force= -1046.324136 0.2042568151E-02 after 677 steps, step: 0.71507E-03 mylbfgs> Energy and RMS force= -1046.324146 0.2953178013E-02 after 678 steps, step: 0.14511E-02 mylbfgs> Energy and RMS force= -1046.324157 0.2716351532E-02 after 679 steps, step: 0.30437E-02 mylbfgs> Energy and RMS force= -1046.324166 0.1734025614E-02 after 680 steps, step: 0.11226E-02 mylbfgs> Energy and RMS force= -1046.324177 0.2269029343E-02 after 681 steps, step: 0.15304E-02 mylbfgs> Energy and RMS force= -1046.324185 0.3130689603E-02 after 682 steps, step: 0.14637E-02 mylbfgs> Energy and RMS force= -1046.324196 0.2174879722E-02 after 683 steps, step: 0.16416E-02 mylbfgs> Energy and RMS force= -1046.324207 0.2360524108E-02 after 684 steps, step: 0.14754E-02 mylbfgs> Energy and RMS force= -1046.324214 0.2858465408E-02 after 685 steps, step: 0.14204E-02 mylbfgs> Energy and RMS force= -1046.324220 0.1907880055E-02 after 686 steps, step: 0.27718E-03 mylbfgs> Energy and RMS force= -1046.324228 0.1692879387E-02 after 687 steps, step: 0.76668E-03 mylbfgs> Energy and RMS force= -1046.324234 0.2109218212E-02 after 688 steps, step: 0.10654E-02 mylbfgs> Energy and RMS force= -1046.324241 0.2813557497E-02 after 689 steps, step: 0.21482E-02 mylbfgs> Energy and RMS force= -1046.324248 0.1735265001E-02 after 690 steps, step: 0.80070E-03 mylbfgs> Energy and RMS force= -1046.324253 0.1667808569E-02 after 691 steps, step: 0.59347E-03 mylbfgs> Energy and RMS force= -1046.324259 0.2040076753E-02 after 692 steps, step: 0.71875E-03 mylbfgs> Energy and RMS force= -1046.324265 0.3296392462E-02 after 693 steps, step: 0.14312E-02 mylbfgs> Energy and RMS force= -1046.324272 0.1774421577E-02 after 694 steps, step: 0.54374E-03 mylbfgs> Energy and RMS force= -1046.324278 0.1721940540E-02 after 695 steps, step: 0.95675E-03 mylbfgs> Energy and RMS force= -1046.324284 0.2022371004E-02 after 696 steps, step: 0.10355E-02 mylbfgs> Energy and RMS force= -1046.324293 0.3782423310E-02 after 697 steps, step: 0.23031E-02 mylbfgs> Energy and RMS force= -1046.324304 0.2091034135E-02 after 698 steps, step: 0.19647E-02 mylbfgs> Energy and RMS force= -1046.324311 0.1745563950E-02 after 699 steps, step: 0.75740E-03 mylbfgs> Energy and RMS force= -1046.324321 0.2732394074E-02 after 700 steps, step: 0.14954E-02 mylbfgs> Energy and RMS force= -1046.324327 0.3469054257E-02 after 701 steps, step: 0.15373E-02 mylbfgs> Energy and RMS force= -1046.324333 0.1993295480E-02 after 702 steps, step: 0.45279E-03 mylbfgs> Energy and RMS force= -1046.324341 0.1661817347E-02 after 703 steps, step: 0.14744E-02 mylbfgs> Energy and RMS force= -1046.324346 0.1849834589E-02 after 704 steps, step: 0.88239E-03 mylbfgs> Energy and RMS force= -1046.324352 0.5005537459E-02 after 705 steps, step: 0.31325E-02 mylbfgs> Energy and RMS force= -1046.324362 0.1579776124E-02 after 706 steps, step: 0.13351E-02 mylbfgs> Energy and RMS force= -1046.324366 0.1291061868E-02 after 707 steps, step: 0.33750E-03 mylbfgs> Energy and RMS force= -1046.324372 0.1719948928E-02 after 708 steps, step: 0.61200E-03 mylbfgs> Energy and RMS force= -1046.324376 0.3679298758E-02 after 709 steps, step: 0.16158E-02 mylbfgs> Energy and RMS force= -1046.324382 0.1863427754E-02 after 710 steps, step: 0.66576E-03 mylbfgs> Energy and RMS force= -1046.324388 0.1362048119E-02 after 711 steps, step: 0.13031E-02 mylbfgs> Energy and RMS force= -1046.324392 0.1620357199E-02 after 712 steps, step: 0.10438E-02 mylbfgs> Energy and RMS force= -1046.324400 0.2318713734E-02 after 713 steps, step: 0.17605E-02 mylbfgs> Energy and RMS force= -1046.324405 0.3394210463E-02 after 714 steps, step: 0.28380E-02 mylbfgs> Energy and RMS force= -1046.324412 0.1484636506E-02 after 715 steps, step: 0.58497E-03 mylbfgs> Energy and RMS force= -1046.324417 0.1645850405E-02 after 716 steps, step: 0.47900E-03 mylbfgs> Energy and RMS force= -1046.324423 0.2081817021E-02 after 717 steps, step: 0.60656E-03 mylbfgs> Energy and RMS force= -1046.324430 0.4737919796E-02 after 718 steps, step: 0.22872E-02 mylbfgs> Energy and RMS force= -1046.324440 0.1924849378E-02 after 719 steps, step: 0.17927E-02 mylbfgs> Energy and RMS force= -1046.324446 0.1490523368E-02 after 720 steps, step: 0.12849E-02 mylbfgs> Energy and RMS force= -1046.324452 0.1826826772E-02 after 721 steps, step: 0.17371E-02 mylbfgs> Energy and RMS force= -1046.324459 0.2646616478E-02 after 722 steps, step: 0.18321E-02 mylbfgs> Energy and RMS force= -1046.324467 0.2110025318E-02 after 723 steps, step: 0.23191E-02 mylbfgs> Energy and RMS force= -1046.324474 0.1630249446E-02 after 724 steps, step: 0.92690E-03 mylbfgs> Energy and RMS force= -1046.324481 0.2194630974E-02 after 725 steps, step: 0.98810E-03 mylbfgs> Energy and RMS force= -1046.324487 0.2218873969E-02 after 726 steps, step: 0.69376E-03 mylbfgs> Energy and RMS force= -1046.324494 0.1904724938E-02 after 727 steps, step: 0.15198E-02 mylbfgs> Energy and RMS force= -1046.324501 0.3059654250E-02 after 728 steps, step: 0.33104E-02 mylbfgs> Energy and RMS force= -1046.324507 0.1947443200E-02 after 729 steps, step: 0.13655E-02 mylbfgs> Energy and RMS force= -1046.324512 0.1821820221E-02 after 730 steps, step: 0.50003E-03 mylbfgs> Energy and RMS force= -1046.324521 0.2178795390E-02 after 731 steps, step: 0.14815E-02 mylbfgs> Energy and RMS force= -1046.324522 0.4145490692E-02 after 732 steps, step: 0.15192E-02 mylbfgs> Energy and RMS force= -1046.324529 0.1701418754E-02 after 733 steps, step: 0.42610E-03 mylbfgs> Energy and RMS force= -1046.324532 0.1232323755E-02 after 734 steps, step: 0.37747E-03 mylbfgs> Energy and RMS force= -1046.324537 0.1761991484E-02 after 735 steps, step: 0.11383E-02 mylbfgs> Energy and RMS force= -1046.324544 0.1887761639E-02 after 736 steps, step: 0.15784E-02 mylbfgs> Energy and RMS force= -1046.324549 0.5022381511E-02 after 737 steps, step: 0.32266E-02 mylbfgs> Energy and RMS force= -1046.324560 0.1429071001E-02 after 738 steps, step: 0.14088E-02 mylbfgs> Energy and RMS force= -1046.324564 0.1067481497E-02 after 739 steps, step: 0.24364E-03 mylbfgs> Energy and RMS force= -1046.324568 0.1338126776E-02 after 740 steps, step: 0.55724E-03 mylbfgs> Energy and RMS force= -1046.324572 0.2976504272E-02 after 741 steps, step: 0.12566E-02 mylbfgs> Energy and RMS force= -1046.324578 0.1612618499E-02 after 742 steps, step: 0.12420E-02 mylbfgs> Energy and RMS force= -1046.324584 0.1189421845E-02 after 743 steps, step: 0.13888E-02 mylbfgs> Energy and RMS force= -1046.324588 0.1732162339E-02 after 744 steps, step: 0.12864E-02 mylbfgs> Energy and RMS force= -1046.324593 0.2167728560E-02 after 745 steps, step: 0.17030E-02 mylbfgs> Energy and RMS force= -1046.324598 0.1523165499E-02 after 746 steps, step: 0.66892E-03 mylbfgs> Energy and RMS force= -1046.324605 0.1700002764E-02 after 747 steps, step: 0.12322E-02 mylbfgs> Energy and RMS force= -1046.324608 0.2678162551E-02 after 748 steps, step: 0.10248E-02 mylbfgs> Energy and RMS force= -1046.324611 0.1597714266E-02 after 749 steps, step: 0.23424E-03 mylbfgs> Energy and RMS force= -1046.324617 0.1309959451E-02 after 750 steps, step: 0.11163E-02 mylbfgs> Energy and RMS force= -1046.324621 0.1456881517E-02 after 751 steps, step: 0.99956E-03 mylbfgs> Energy and RMS force= -1046.324628 0.2432603062E-02 after 752 steps, step: 0.19850E-02 mylbfgs> Energy and RMS force= -1046.324632 0.2618302560E-02 after 753 steps, step: 0.29724E-02 mylbfgs> Energy and RMS force= -1046.324637 0.1163136778E-02 after 754 steps, step: 0.52932E-03 mylbfgs> Energy and RMS force= -1046.324640 0.1293002658E-02 after 755 steps, step: 0.24509E-03 mylbfgs> Energy and RMS force= -1046.324645 0.1715487346E-02 after 756 steps, step: 0.71813E-03 mylbfgs> Energy and RMS force= -1046.324648 0.4092594382E-02 after 757 steps, step: 0.23110E-02 mylbfgs> Energy and RMS force= -1046.324655 0.1479353338E-02 after 758 steps, step: 0.11120E-02 mylbfgs> Energy and RMS force= -1046.324658 0.1200523350E-02 after 759 steps, step: 0.89373E-03 mylbfgs> Energy and RMS force= -1046.324662 0.1444222341E-02 after 760 steps, step: 0.13445E-02 mylbfgs> Energy and RMS force= -1046.324667 0.1965480404E-02 after 761 steps, step: 0.17001E-02 mylbfgs> Energy and RMS force= -1046.324671 0.2551947015E-02 after 762 steps, step: 0.24526E-02 mylbfgs> Energy and RMS force= -1046.324676 0.1190105985E-02 after 763 steps, step: 0.33824E-03 mylbfgs> Energy and RMS force= -1046.324679 0.1302856691E-02 after 764 steps, step: 0.38380E-03 mylbfgs> Energy and RMS force= -1046.324682 0.1575682062E-02 after 765 steps, step: 0.46954E-03 mylbfgs> Energy and RMS force= -1046.324685 0.3605239774E-02 after 766 steps, step: 0.19804E-02 mylbfgs> Energy and RMS force= -1046.324690 0.1313509649E-02 after 767 steps, step: 0.92610E-03 mylbfgs> Energy and RMS force= -1046.324693 0.1079187126E-02 after 768 steps, step: 0.81314E-03 mylbfgs> Energy and RMS force= -1046.324696 0.1406572515E-02 after 769 steps, step: 0.12277E-02 mylbfgs> Energy and RMS force= -1046.324700 0.1719890694E-02 after 770 steps, step: 0.13468E-02 mylbfgs> Energy and RMS force= -1046.324701 0.4127837891E-02 after 771 steps, step: 0.27504E-02 mylbfgs> Energy and RMS force= -1046.324709 0.1273056939E-02 after 772 steps, step: 0.63539E-03 mylbfgs> Energy and RMS force= -1046.324711 0.1101905291E-02 after 773 steps, step: 0.40874E-03 mylbfgs> Energy and RMS force= -1046.324715 0.1510379677E-02 after 774 steps, step: 0.40854E-03 mylbfgs> Energy and RMS force= -1046.324720 0.1973436728E-02 after 775 steps, step: 0.12457E-02 mylbfgs> Energy and RMS force= -1046.324723 0.3295935840E-02 after 776 steps, step: 0.31546E-02 mylbfgs> Energy and RMS force= -1046.324729 0.1284964941E-02 after 777 steps, step: 0.64798E-03 mylbfgs> Energy and RMS force= -1046.324732 0.1364244632E-02 after 778 steps, step: 0.88768E-03 mylbfgs> Energy and RMS force= -1046.324736 0.1712883876E-02 after 779 steps, step: 0.11743E-02 mylbfgs> Energy and RMS force= -1046.324742 0.2134415343E-02 after 780 steps, step: 0.18120E-02 mylbfgs> Energy and RMS force= -1046.324744 0.3547617375E-02 after 781 steps, step: 0.30500E-02 mylbfgs> Energy and RMS force= -1046.324750 0.1078854408E-02 after 782 steps, step: 0.95305E-03 mylbfgs> Energy and RMS force= -1046.324752 0.1068418912E-02 after 783 steps, step: 0.28532E-03 mylbfgs> Energy and RMS force= -1046.324755 0.1471278441E-02 after 784 steps, step: 0.45779E-03 mylbfgs> Energy and RMS force= -1046.324759 0.2275763041E-02 after 785 steps, step: 0.14180E-02 mylbfgs> Energy and RMS force= -1046.324763 0.1440872260E-02 after 786 steps, step: 0.22299E-02 mylbfgs> Energy and RMS force= -1046.324766 0.1027397300E-02 after 787 steps, step: 0.10188E-02 mylbfgs> Energy and RMS force= -1046.324770 0.1616881629E-02 after 788 steps, step: 0.15995E-02 mylbfgs> Energy and RMS force= -1046.324772 0.1961050304E-02 after 789 steps, step: 0.97722E-03 mylbfgs> Energy and RMS force= -1046.324776 0.1525670940E-02 after 790 steps, step: 0.64167E-03 mylbfgs> Energy and RMS force= -1046.324781 0.2040404055E-02 after 791 steps, step: 0.14031E-02 mylbfgs> Energy and RMS force= -1046.324784 0.1910776200E-02 after 792 steps, step: 0.83149E-03 mylbfgs> Energy and RMS force= -1046.324786 0.1358102203E-02 after 793 steps, step: 0.19555E-03 mylbfgs> Energy and RMS force= -1046.324791 0.1062372716E-02 after 794 steps, step: 0.13821E-02 mylbfgs> Energy and RMS force= -1046.324793 0.1510041083E-02 after 795 steps, step: 0.11651E-02 mylbfgs> Energy and RMS force= -1046.324797 0.1246312422E-02 after 796 steps, step: 0.18143E-02 mylbfgs> Energy and RMS force= -1046.324801 0.1370730624E-02 after 797 steps, step: 0.12807E-02 mylbfgs> Energy and RMS force= -1046.324804 0.1842330593E-02 after 798 steps, step: 0.14051E-02 mylbfgs> Energy and RMS force= -1046.324806 0.1085755601E-02 after 799 steps, step: 0.37185E-03 mylbfgs> Energy and RMS force= -1046.324809 0.1106905632E-02 after 800 steps, step: 0.31089E-03 mylbfgs> Energy and RMS force= -1046.324812 0.1454894023E-02 after 801 steps, step: 0.66857E-03 mylbfgs> Energy and RMS force= -1046.324814 0.2315744910E-02 after 802 steps, step: 0.19011E-02 mylbfgs> Energy and RMS force= -1046.324817 0.1131081067E-02 after 803 steps, step: 0.99489E-03 mylbfgs> Energy and RMS force= -1046.324820 0.1054796587E-02 after 804 steps, step: 0.12005E-02 mylbfgs> Energy and RMS force= -1046.324822 0.1192027475E-02 after 805 steps, step: 0.97589E-03 mylbfgs> Energy and RMS force= -1046.324824 0.2669915613E-02 after 806 steps, step: 0.14888E-02 mylbfgs> Energy and RMS force= -1046.324828 0.1127762950E-02 after 807 steps, step: 0.39200E-03 mylbfgs> Energy and RMS force= -1046.324830 0.9489712572E-03 after 808 steps, step: 0.25927E-03 mylbfgs> Energy and RMS force= -1046.324832 0.1197650506E-02 after 809 steps, step: 0.43914E-03 mylbfgs> Energy and RMS force= -1046.324835 0.1938654916E-02 after 810 steps, step: 0.13502E-02 mylbfgs> Energy and RMS force= -1046.324839 0.1122693099E-02 after 811 steps, step: 0.16478E-02 mylbfgs> Energy and RMS force= -1046.324841 0.9122828066E-03 after 812 steps, step: 0.99432E-03 mylbfgs> Energy and RMS force= -1046.324844 0.1480258034E-02 after 813 steps, step: 0.14121E-02 mylbfgs> Energy and RMS force= -1046.324846 0.1437938909E-02 after 814 steps, step: 0.53055E-03 mylbfgs> Energy and RMS force= -1046.324848 0.1110609865E-02 after 815 steps, step: 0.31478E-03 mylbfgs> Energy and RMS force= -1046.324851 0.1396915407E-02 after 816 steps, step: 0.75404E-03 mylbfgs> Energy and RMS force= -1046.324853 0.1508556340E-02 after 817 steps, step: 0.65723E-03 mylbfgs> Energy and RMS force= -1046.324855 0.1272651827E-02 after 818 steps, step: 0.72499E-03 mylbfgs> Energy and RMS force= -1046.324859 0.1919360837E-02 after 819 steps, step: 0.25728E-02 mylbfgs> Energy and RMS force= -1046.324861 0.1549429421E-02 after 820 steps, step: 0.87711E-03 mylbfgs> Energy and RMS force= -1046.324862 0.1001527675E-02 after 821 steps, step: 0.29448E-03 mylbfgs> Energy and RMS force= -1046.324864 0.7948203587E-03 after 822 steps, step: 0.45223E-03 mylbfgs> Energy and RMS force= -1046.324866 0.1023769779E-02 after 823 steps, step: 0.58322E-03 mylbfgs> Energy and RMS force= -1046.324867 0.2789426094E-02 after 824 steps, step: 0.16664E-02 mylbfgs> Energy and RMS force= -1046.324870 0.9393855072E-03 after 825 steps, step: 0.62389E-03 mylbfgs> Energy and RMS force= -1046.324872 0.7881762700E-03 after 826 steps, step: 0.51640E-03 mylbfgs> Energy and RMS force= -1046.324874 0.1066336428E-02 after 827 steps, step: 0.96005E-03 mylbfgs> Energy and RMS force= -1046.324877 0.1263559022E-02 after 828 steps, step: 0.11029E-02 mylbfgs> Energy and RMS force= -1046.324875 0.4452536077E-02 after 829 steps, step: 0.29531E-02 mylbfgs> Energy and RMS force= -1046.324883 0.1019704099E-02 after 830 steps, step: 0.61138E-03 mylbfgs> Energy and RMS force= -1046.324884 0.8310651920E-03 after 831 steps, step: 0.22074E-03 mylbfgs> Energy and RMS force= -1046.324887 0.1074031718E-02 after 832 steps, step: 0.64380E-03 mylbfgs> Energy and RMS force= -1046.324890 0.1518906842E-02 after 833 steps, step: 0.13580E-02 mylbfgs> Energy and RMS force= -1046.324893 0.1713398759E-02 after 834 steps, step: 0.25501E-02 mylbfgs> Energy and RMS force= -1046.324895 0.8398077736E-03 after 835 steps, step: 0.33166E-03 mylbfgs> Energy and RMS force= -1046.324897 0.9861481338E-03 after 836 steps, step: 0.47834E-03 mylbfgs> Energy and RMS force= -1046.324899 0.1197138482E-02 after 837 steps, step: 0.64756E-03 mylbfgs> Energy and RMS force= -1046.324901 0.2632286102E-02 after 838 steps, step: 0.16262E-02 mylbfgs> Energy and RMS force= -1046.324904 0.9120559835E-03 after 839 steps, step: 0.29629E-03 mylbfgs> Energy and RMS force= -1046.324905 0.8361973808E-03 after 840 steps, step: 0.25300E-03 mylbfgs> Energy and RMS force= -1046.324907 0.1139940322E-02 after 841 steps, step: 0.66136E-03 mylbfgs> Energy and RMS force= -1046.324910 0.1445912179E-02 after 842 steps, step: 0.13334E-02 mylbfgs> Energy and RMS force= -1046.324911 0.2592072792E-02 after 843 steps, step: 0.25373E-02 mylbfgs> Energy and RMS force= -1046.324915 0.8187854688E-03 after 844 steps, step: 0.28888E-03 mylbfgs> Energy and RMS force= -1046.324916 0.7685747396E-03 after 845 steps, step: 0.17049E-03 mylbfgs> Energy and RMS force= -1046.324917 0.1011426045E-02 after 846 steps, step: 0.46263E-03 mylbfgs> Energy and RMS force= -1046.324920 0.1421823113E-02 after 847 steps, step: 0.97314E-03 mylbfgs> Energy and RMS force= -1046.324922 0.1329895924E-02 after 848 steps, step: 0.15808E-02 mylbfgs> Energy and RMS force= -1046.324923 0.7381955293E-03 after 849 steps, step: 0.28320E-03 mylbfgs> Energy and RMS force= -1046.324925 0.9585311377E-03 after 850 steps, step: 0.51240E-03 mylbfgs> Energy and RMS force= -1046.324926 0.1120948212E-02 after 851 steps, step: 0.56868E-03 mylbfgs> Energy and RMS force= -1046.324928 0.1599597833E-02 after 852 steps, step: 0.15381E-02 mylbfgs> Energy and RMS force= -1046.324930 0.8064212793E-03 after 853 steps, step: 0.46101E-03 mylbfgs> Energy and RMS force= -1046.324931 0.8418646403E-03 after 854 steps, step: 0.22137E-03 mylbfgs> Energy and RMS force= -1046.324933 0.1039911747E-02 after 855 steps, step: 0.47879E-03 mylbfgs> Energy and RMS force= -1046.324934 0.1818747987E-02 after 856 steps, step: 0.11078E-02 mylbfgs> Energy and RMS force= -1046.324936 0.8833098835E-03 after 857 steps, step: 0.53591E-03 mylbfgs> Energy and RMS force= -1046.324937 0.6905111016E-03 after 858 steps, step: 0.52482E-03 mylbfgs> Energy and RMS force= -1046.324938 0.8973689989E-03 after 859 steps, step: 0.51344E-03 mylbfgs> Energy and RMS force= -1046.324940 0.1241828178E-02 after 860 steps, step: 0.88593E-03 mylbfgs> Energy and RMS force= -1046.324942 0.1193967115E-02 after 861 steps, step: 0.11799E-02 mylbfgs> Energy and RMS force= -1046.324943 0.7166105349E-03 after 862 steps, step: 0.25715E-03 mylbfgs> Energy and RMS force= -1046.324945 0.9270306404E-03 after 863 steps, step: 0.33509E-03 mylbfgs> Energy and RMS force= -1046.324946 0.1080666084E-02 after 864 steps, step: 0.44936E-03 mylbfgs> Energy and RMS force= -1046.324948 0.1835480813E-02 after 865 steps, step: 0.16209E-02 mylbfgs> Energy and RMS force= -1046.324950 0.8349109254E-03 after 866 steps, step: 0.62076E-03 mylbfgs> Energy and RMS force= -1046.324950 0.7178895500E-03 after 867 steps, step: 0.20847E-03 mylbfgs> Energy and RMS force= -1046.324952 0.8575549044E-03 after 868 steps, step: 0.53715E-03 mylbfgs> Energy and RMS force= -1046.324953 0.1353057595E-02 after 869 steps, step: 0.83818E-03 mylbfgs> Energy and RMS force= -1046.324955 0.8139520753E-03 after 870 steps, step: 0.73937E-03 mylbfgs> Energy and RMS force= -1046.324956 0.6012205496E-03 after 871 steps, step: 0.42868E-03 mylbfgs> Energy and RMS force= -1046.324957 0.8082718913E-03 after 872 steps, step: 0.41012E-03 mylbfgs> Energy and RMS force= -1046.324958 0.1002730148E-02 after 873 steps, step: 0.52390E-03 mylbfgs> Energy and RMS force= -1046.324959 0.7489384691E-03 after 874 steps, step: 0.50949E-03 mylbfgs> Energy and RMS force= -1046.324960 0.7901770557E-03 after 875 steps, step: 0.70999E-03 mylbfgs> Energy and RMS force= -1046.324961 0.8092597224E-03 after 876 steps, step: 0.41723E-03 mylbfgs> Energy and RMS force= -1046.324962 0.7150530521E-03 after 877 steps, step: 0.26910E-03 mylbfgs> Energy and RMS force= -1046.324963 0.1095305570E-02 after 878 steps, step: 0.76785E-03 mylbfgs> Energy and RMS force= -1046.324964 0.8765165502E-03 after 879 steps, step: 0.48553E-03 mylbfgs> Energy and RMS force= -1046.324964 0.6680601010E-03 after 880 steps, step: 0.12619E-03 mylbfgs> Energy and RMS force= -1046.324966 0.5860161341E-03 after 881 steps, step: 0.50551E-03 mylbfgs> Energy and RMS force= -1046.324966 0.1040508148E-02 after 882 steps, step: 0.61073E-03 mylbfgs> Energy and RMS force= -1046.324967 0.7093650686E-03 after 883 steps, step: 0.52729E-03 mylbfgs> Energy and RMS force= -1046.324969 0.6476772519E-03 after 884 steps, step: 0.65851E-03 mylbfgs> Energy and RMS force= -1046.324969 0.9123144781E-03 after 885 steps, step: 0.56676E-03 mylbfgs> Energy and RMS force= -1046.324970 0.6527334136E-03 after 886 steps, step: 0.31614E-03 mylbfgs> Energy and RMS force= -1046.324971 0.6133590826E-03 after 887 steps, step: 0.40880E-03 mylbfgs> Energy and RMS force= -1046.324972 0.9237492772E-03 after 888 steps, step: 0.52046E-03 mylbfgs> Energy and RMS force= -1046.324973 0.6571972974E-03 after 889 steps, step: 0.39312E-03 mylbfgs> Energy and RMS force= -1046.324974 0.6079985172E-03 after 890 steps, step: 0.63534E-03 mylbfgs> Energy and RMS force= -1046.324974 0.9058629488E-03 after 891 steps, step: 0.58368E-03 mylbfgs> Energy and RMS force= -1046.324975 0.6762415825E-03 after 892 steps, step: 0.42701E-03 mylbfgs> Energy and RMS force= -1046.324976 0.6172811930E-03 after 893 steps, step: 0.52876E-03 mylbfgs> Energy and RMS force= -1046.324977 0.9491504620E-03 after 894 steps, step: 0.50989E-03 mylbfgs> Energy and RMS force= -1046.324978 0.6304009914E-03 after 895 steps, step: 0.23139E-03 mylbfgs> Energy and RMS force= -1046.324979 0.6029512492E-03 after 896 steps, step: 0.34619E-03 mylbfgs> Energy and RMS force= -1046.324979 0.6913469152E-03 after 897 steps, step: 0.46589E-03 mylbfgs> Energy and RMS force= -1046.324980 0.1145461632E-02 after 898 steps, step: 0.90820E-03 mylbfgs> Energy and RMS force= -1046.324981 0.5933567052E-03 after 899 steps, step: 0.30781E-03 mylbfgs> Energy and RMS force= -1046.324982 0.5702334557E-03 after 900 steps, step: 0.23242E-03 mylbfgs> Energy and RMS force= -1046.324982 0.6564315365E-03 after 901 steps, step: 0.37043E-03 mylbfgs> Energy and RMS force= -1046.324983 0.1327529532E-02 after 902 steps, step: 0.73487E-03 mylbfgs> Energy and RMS force= -1046.324984 0.6290721153E-03 after 903 steps, step: 0.36368E-03 mylbfgs> Energy and RMS force= -1046.324985 0.5213571078E-03 after 904 steps, step: 0.35022E-03 mylbfgs> Energy and RMS force= -1046.324986 0.6311746660E-03 after 905 steps, step: 0.44083E-03 mylbfgs> Energy and RMS force= -1046.324986 0.1103398369E-02 after 906 steps, step: 0.75918E-03 mylbfgs> Energy and RMS force= -1046.324987 0.6021840320E-03 after 907 steps, step: 0.63853E-03 mylbfgs> Energy and RMS force= -1046.324988 0.4677788913E-03 after 908 steps, step: 0.30814E-03 mylbfgs> Energy and RMS force= -1046.324989 0.6978125223E-03 after 909 steps, step: 0.38795E-03 mylbfgs> Energy and RMS force= -1046.324989 0.7299414547E-03 after 910 steps, step: 0.36840E-03 mylbfgs> Energy and RMS force= -1046.324990 0.5333221806E-03 after 911 steps, step: 0.23950E-03 mylbfgs> Energy and RMS force= -1046.324991 0.6143217459E-03 after 912 steps, step: 0.62663E-03 mylbfgs> Energy and RMS force= -1046.324991 0.7119371001E-03 after 913 steps, step: 0.34548E-03 mylbfgs> Energy and RMS force= -1046.324992 0.6323353655E-03 after 914 steps, step: 0.29020E-03 mylbfgs> Energy and RMS force= -1046.324993 0.1092001832E-02 after 915 steps, step: 0.10527E-02 mylbfgs> Energy and RMS force= -1046.324993 0.7715005358E-03 after 916 steps, step: 0.33787E-03 mylbfgs> Energy and RMS force= -1046.324994 0.5085005871E-03 after 917 steps, step: 0.82443E-04 mylbfgs> Energy and RMS force= -1046.324995 0.4228255325E-03 after 918 steps, step: 0.20647E-03 mylbfgs> Energy and RMS force= -1046.324995 0.5759221234E-03 after 919 steps, step: 0.41679E-03 mylbfgs> Energy and RMS force= -1046.324996 0.9514593424E-03 after 920 steps, step: 0.92588E-03 mylbfgs> Energy and RMS force= -1046.324996 0.4739708519E-03 after 921 steps, step: 0.39160E-03 mylbfgs> Energy and RMS force= -1046.324997 0.4670373036E-03 after 922 steps, step: 0.18441E-03 mylbfgs> Energy and RMS force= -1046.324997 0.5893242156E-03 after 923 steps, step: 0.29946E-03 mylbfgs> Energy and RMS force= -1046.324998 0.1176345645E-02 after 924 steps, step: 0.66704E-03 mylbfgs> Energy and RMS force= -1046.324999 0.5476470996E-03 after 925 steps, step: 0.21370E-03 mylbfgs> Energy and RMS force= -1046.324999 0.4330925111E-03 after 926 steps, step: 0.27342E-03 mylbfgs> Energy and RMS force= -1046.325000 0.5379818485E-03 after 927 steps, step: 0.36603E-03 mylbfgs> Energy and RMS force= -1046.325000 0.7856553805E-03 after 928 steps, step: 0.64048E-03 mylbfgs> Energy and RMS force= -1046.325001 0.6059411586E-03 after 929 steps, step: 0.81218E-03 mylbfgs> Energy and RMS force= -1046.325001 0.3834307378E-03 after 930 steps, step: 0.11462E-03 mylbfgs> Energy and RMS force= -1046.325002 0.4938449756E-03 after 931 steps, step: 0.20370E-03 mylbfgs> Energy and RMS force= -1046.325002 0.6423081602E-03 after 932 steps, step: 0.27262E-03 mylbfgs> Energy and RMS force= -1046.325003 0.4640209663E-03 after 933 steps, step: 0.37718E-03 mylbfgs> Energy and RMS force= -1046.325003 0.6767149522E-03 after 934 steps, step: 0.55027E-03 mylbfgs> Energy and RMS force= -1046.325003 0.4468950816E-03 after 935 steps, step: 0.29425E-03 mylbfgs> Energy and RMS force= -1046.325004 0.3997065592E-03 after 936 steps, step: 0.92018E-04 mylbfgs> Energy and RMS force= -1046.325004 0.6600647718E-03 after 937 steps, step: 0.33627E-03 mylbfgs> Energy and RMS force= -1046.325005 0.6262319210E-03 after 938 steps, step: 0.36619E-03 mylbfgs> Energy and RMS force= -1046.325005 0.4169282645E-03 after 939 steps, step: 0.13353E-03 mylbfgs> Energy and RMS force= -1046.325005 0.3499242749E-03 after 940 steps, step: 0.41608E-03 mylbfgs> Energy and RMS force= -1046.325006 0.4797767924E-03 after 941 steps, step: 0.33283E-03 mylbfgs> Energy and RMS force= -1046.325006 0.5104663421E-03 after 942 steps, step: 0.61744E-03 mylbfgs> Energy and RMS force= -1046.325007 0.4733609137E-03 after 943 steps, step: 0.27703E-03 mylbfgs> Energy and RMS force= -1046.325007 0.3483685071E-03 after 944 steps, step: 0.19074E-03 mylbfgs> Energy and RMS force= -1046.325007 0.3624111020E-03 after 945 steps, step: 0.17405E-03 mylbfgs> Energy and RMS force= -1046.325007 0.4965633987E-03 after 946 steps, step: 0.22083E-03 mylbfgs> Energy and RMS force= -1046.325008 0.3814286288E-03 after 947 steps, step: 0.26933E-03 mylbfgs> Energy and RMS force= -1046.325008 0.3947834211E-03 after 948 steps, step: 0.43491E-03 mylbfgs> Energy and RMS force= -1046.325008 0.5341074622E-03 after 949 steps, step: 0.37926E-03 mylbfgs> Energy and RMS force= -1046.325009 0.4082409980E-03 after 950 steps, step: 0.21739E-03 mylbfgs> Energy and RMS force= -1046.325009 0.4381801835E-03 after 951 steps, step: 0.36835E-03 mylbfgs> Energy and RMS force= -1046.325009 0.5603460013E-03 after 952 steps, step: 0.23381E-03 mylbfgs> Energy and RMS force= -1046.325010 0.4065845469E-03 after 953 steps, step: 0.12624E-03 mylbfgs> Energy and RMS force= -1046.325010 0.4051120441E-03 after 954 steps, step: 0.41756E-03 mylbfgs> Energy and RMS force= -1046.325010 0.5350240861E-03 after 955 steps, step: 0.31350E-03 mylbfgs> Energy and RMS force= -1046.325011 0.4118326921E-03 after 956 steps, step: 0.33210E-03 mylbfgs> Energy and RMS force= -1046.325011 0.5409501376E-03 after 957 steps, step: 0.57181E-03 mylbfgs> Energy and RMS force= -1046.325012 0.4562437021E-03 after 958 steps, step: 0.25353E-03 mylbfgs> Energy and RMS force= -1046.325012 0.3734009818E-03 after 959 steps, step: 0.15122E-03 mylbfgs> Energy and RMS force= -1046.325012 0.4638299029E-03 after 960 steps, step: 0.46974E-03 mylbfgs> Energy and RMS force= -1046.325012 0.6498645016E-03 after 961 steps, step: 0.34034E-03 mylbfgs> Energy and RMS force= -1046.325013 0.4141893097E-03 after 962 steps, step: 0.13857E-03 mylbfgs> Energy and RMS force= -1046.325013 0.3414639451E-03 after 963 steps, step: 0.46229E-03 mylbfgs> Energy and RMS force= -1046.325013 0.3860502645E-03 after 964 steps, step: 0.27979E-03 mylbfgs> Energy and RMS force= -1046.325014 0.1149918937E-02 after 965 steps, step: 0.85364E-03 mylbfgs> Energy and RMS force= -1046.325014 0.3663241589E-03 after 966 steps, step: 0.26015E-03 mylbfgs> Energy and RMS force= -1046.325014 0.3033977960E-03 after 967 steps, step: 0.75199E-04 mylbfgs> Energy and RMS force= -1046.325015 0.3947966343E-03 after 968 steps, step: 0.22936E-03 mylbfgs> Energy and RMS force= -1046.325015 0.8454158674E-03 after 969 steps, step: 0.48380E-03 mylbfgs> Energy and RMS force= -1046.325016 0.4423445120E-03 after 970 steps, step: 0.33493E-03 mylbfgs> Energy and RMS force= -1046.325016 0.3290931474E-03 after 971 steps, step: 0.45428E-03 mylbfgs> Energy and RMS force= -1046.325016 0.4056477391E-03 after 972 steps, step: 0.40702E-03 mylbfgs> Energy and RMS force= -1046.325017 0.8111514882E-03 after 973 steps, step: 0.68059E-03 mylbfgs> Energy and RMS force= -1046.325017 0.4324002743E-03 after 974 steps, step: 0.32013E-03 mylbfgs> Energy and RMS force= -1046.325018 0.3620851958E-03 after 975 steps, step: 0.18888E-03 mylbfgs> Energy and RMS force= -1046.325018 0.4580408990E-03 after 976 steps, step: 0.26184E-03 mylbfgs> Energy and RMS force= -1046.325018 0.8221973620E-03 after 977 steps, step: 0.54981E-03 mylbfgs> Energy and RMS force= -1046.325019 0.4022567987E-03 after 978 steps, step: 0.18921E-03 mylbfgs> Energy and RMS force= -1046.325019 0.3428945982E-03 after 979 steps, step: 0.34615E-03 mylbfgs> Energy and RMS force= -1046.325019 0.3855211473E-03 after 980 steps, step: 0.33174E-03 mylbfgs> Energy and RMS force= -1046.325020 0.5868485200E-03 after 981 steps, step: 0.63682E-03 mylbfgs> Energy and RMS force= -1046.325020 0.7943135475E-03 after 982 steps, step: 0.99969E-03 mylbfgs> Energy and RMS force= -1046.325020 0.3173314197E-03 after 983 steps, step: 0.18485E-03 mylbfgs> Energy and RMS force= -1046.325021 0.3277753568E-03 after 984 steps, step: 0.13329E-03 mylbfgs> Energy and RMS force= -1046.325021 0.4088230614E-03 after 985 steps, step: 0.20109E-03 mylbfgs> Energy and RMS force= -1046.325021 0.1046423776E-02 after 986 steps, step: 0.65606E-03 mylbfgs> Energy and RMS force= -1046.325022 0.3881345647E-03 after 987 steps, step: 0.35624E-03 mylbfgs> Energy and RMS force= -1046.325022 0.3218600890E-03 after 988 steps, step: 0.34042E-03 mylbfgs> Energy and RMS force= -1046.325022 0.3995238861E-03 after 989 steps, step: 0.48528E-03 mylbfgs> Energy and RMS force= -1046.325023 0.6114309282E-03 after 990 steps, step: 0.60674E-03 mylbfgs> Energy and RMS force= -1046.325023 0.4941647599E-03 after 991 steps, step: 0.77106E-03 mylbfgs> Energy and RMS force= -1046.325024 0.3390452817E-03 after 992 steps, step: 0.15812E-03 mylbfgs> Energy and RMS force= -1046.325024 0.4592946070E-03 after 993 steps, step: 0.24314E-03 mylbfgs> Energy and RMS force= -1046.325024 0.6178072876E-03 after 994 steps, step: 0.31421E-03 mylbfgs> Energy and RMS force= -1046.325025 0.4212332615E-03 after 995 steps, step: 0.31911E-03 mylbfgs> Energy and RMS force= -1046.325025 0.4011408284E-03 after 996 steps, step: 0.86632E-03 mylbfgs> Energy and RMS force= -1046.325025 0.5093817159E-03 after 997 steps, step: 0.35214E-03 mylbfgs> Energy and RMS force= -1046.325026 0.4219014181E-03 after 998 steps, step: 0.18711E-03 mylbfgs> Energy and RMS force= -1046.325026 0.6104230663E-03 after 999 steps, step: 0.57572E-03 mylbfgs> Energy and RMS force= -1046.325026 0.5777273383E-03 after 1000 steps, step: 0.26614E-03 mylbfgs> Energy and RMS force= -1046.325027 0.3448212217E-03 after 1001 steps, step: 0.56202E-04 mylbfgs> Energy and RMS force= -1046.325027 0.2943641910E-03 after 1002 steps, step: 0.20249E-03 mylbfgs> Energy and RMS force= -1046.325027 0.3883547839E-03 after 1003 steps, step: 0.38673E-03 mylbfgs> Energy and RMS force= -1046.325028 0.6905947115E-03 after 1004 steps, step: 0.69590E-03 mylbfgs> Energy and RMS force= -1046.325028 0.4065862773E-03 after 1005 steps, step: 0.83522E-03 mylbfgs> Energy and RMS force= -1046.325028 0.3128399230E-03 after 1006 steps, step: 0.20472E-03 mylbfgs> Energy and RMS force= -1046.325029 0.5516820000E-03 after 1007 steps, step: 0.42597E-03 mylbfgs> Energy and RMS force= -1046.325029 0.6210060429E-03 after 1008 steps, step: 0.37694E-03 mylbfgs> Energy and RMS force= -1046.325029 0.4532717037E-03 after 1009 steps, step: 0.20474E-03 mylbfgs> Energy and RMS force= -1046.325030 0.6302927531E-03 after 1010 steps, step: 0.75228E-03 mylbfgs> Energy and RMS force= -1046.325030 0.6762439601E-03 after 1011 steps, step: 0.34952E-03 mylbfgs> Energy and RMS force= -1046.325030 0.4610733203E-03 after 1012 steps, step: 0.84046E-04 mylbfgs> Energy and RMS force= -1046.325031 0.3641181301E-03 after 1013 steps, step: 0.53004E-03 mylbfgs> Energy and RMS force= -1046.325031 0.4045476887E-03 after 1014 steps, step: 0.31372E-03 mylbfgs> Energy and RMS force= -1046.325031 0.1302415021E-02 after 1015 steps, step: 0.94746E-03 mylbfgs> Energy and RMS force= -1046.325032 0.4594067414E-03 after 1016 steps, step: 0.30477E-03 mylbfgs> Energy and RMS force= -1046.325032 0.3096552088E-03 after 1017 steps, step: 0.74267E-04 mylbfgs> Energy and RMS force= -1046.325032 0.4817323244E-03 after 1018 steps, step: 0.24197E-03 mylbfgs> Energy and RMS force= -1046.325033 0.6725097568E-03 after 1019 steps, step: 0.47913E-03 mylbfgs> Energy and RMS force= -1046.325033 0.4362300881E-03 after 1020 steps, step: 0.17988E-03 mylbfgs> Energy and RMS force= -1046.325033 0.3947964445E-03 after 1021 steps, step: 0.47221E-03 mylbfgs> Energy and RMS force= -1046.325033 0.6630272313E-03 after 1022 steps, step: 0.25025E-03 mylbfgs> Energy and RMS force= -1046.325033 0.4522519059E-03 after 1023 steps, step: 0.12213E-03 mylbfgs> Energy and RMS force= -1046.325034 0.3820641876E-03 after 1024 steps, step: 0.20624E-03 mylbfgs> Energy and RMS force= -1046.325034 0.5374462277E-03 after 1025 steps, step: 0.18265E-03 mylbfgs> Energy and RMS force= -1046.325034 0.5029670224E-03 after 1026 steps, step: 0.35000E-03 mylbfgs> Energy and RMS force= -1046.325035 0.4676775489E-03 after 1027 steps, step: 0.58225E-03 mylbfgs> Energy and RMS force= -1046.325035 0.4983190315E-03 after 1028 steps, step: 0.87945E-03 mylbfgs> Energy and RMS force= -1046.325036 0.7000403934E-03 after 1029 steps, step: 0.72994E-03 mylbfgs> Energy and RMS force= -1046.325036 0.5494093295E-03 after 1030 steps, step: 0.27156E-03 mylbfgs> Energy and RMS force= -1046.325036 0.4757103203E-03 after 1031 steps, step: 0.16631E-03 mylbfgs> Energy and RMS force= -1046.325037 0.5831228459E-03 after 1032 steps, step: 0.21046E-03 mylbfgs> Energy and RMS force= -1046.325037 0.6067890663E-03 after 1033 steps, step: 0.44249E-03 mylbfgs> Energy and RMS force= -1046.325038 0.5464614715E-03 after 1034 steps, step: 0.68407E-03 mylbfgs> Energy and RMS force= -1046.325038 0.4642241869E-03 after 1035 steps, step: 0.79731E-03 mylbfgs> Energy and RMS force= -1046.325038 0.8581264219E-03 after 1036 steps, step: 0.81572E-03 mylbfgs> Energy and RMS force= -1046.325039 0.5595433715E-03 after 1037 steps, step: 0.48779E-03 mylbfgs> Energy and RMS force= -1046.325039 0.4674340708E-03 after 1038 steps, step: 0.10155E-03 mylbfgs> Energy and RMS force= -1046.325040 0.4032042409E-03 after 1039 steps, step: 0.36156E-03 mylbfgs> Energy and RMS force= -1046.325040 0.8525089647E-03 after 1040 steps, step: 0.82625E-03 mylbfgs> Energy and RMS force= -1046.325040 0.4016809853E-03 after 1041 steps, step: 0.34148E-03 mylbfgs> Energy and RMS force= -1046.325041 0.3404091048E-03 after 1042 steps, step: 0.35938E-03 mylbfgs> Energy and RMS force= -1046.325041 0.4572066418E-03 after 1043 steps, step: 0.51198E-03 mylbfgs> Energy and RMS force= -1046.325041 0.1291446895E-02 after 1044 steps, step: 0.94998E-03 mylbfgs> Energy and RMS force= -1046.325042 0.4710486470E-03 after 1045 steps, step: 0.78439E-04 mylbfgs> Energy and RMS force= -1046.325042 0.4225881916E-03 after 1046 steps, step: 0.10792E-03 mylbfgs> Energy and RMS force= -1046.325042 0.4927456625E-03 after 1047 steps, step: 0.31407E-03 mylbfgs> Energy and RMS force= -1046.325043 0.6018190856E-03 after 1048 steps, step: 0.61497E-03 mylbfgs> Energy and RMS force= -1046.325043 0.1523702452E-02 after 1049 steps, step: 0.17842E-02 mylbfgs> Energy and RMS force= -1046.325044 0.4079317182E-03 after 1050 steps, step: 0.28250E-03 mylbfgs> Energy and RMS force= -1046.325044 0.3755326617E-03 after 1051 steps, step: 0.86736E-04 mylbfgs> Energy and RMS force= -1046.325044 0.5641022409E-03 after 1052 steps, step: 0.36797E-03 mylbfgs> Energy and RMS force= -1046.325044 0.1071521549E-02 after 1053 steps, step: 0.67947E-03 mylbfgs> Energy and RMS force= -1046.325045 0.5017300850E-03 after 1054 steps, step: 0.31448E-03 mylbfgs> Energy and RMS force= -1046.325045 0.4121980501E-03 after 1055 steps, step: 0.49196E-03 mylbfgs> Energy and RMS force= -1046.325045 0.4643758612E-03 after 1056 steps, step: 0.32690E-03 mylbfgs> Energy and RMS force= -1046.325046 0.1365746261E-02 after 1057 steps, step: 0.10430E-02 mylbfgs> Energy and RMS force= -1046.325046 0.4717935773E-03 after 1058 steps, step: 0.47729E-03 mylbfgs> Energy and RMS force= -1046.325046 0.3707121472E-03 after 1059 steps, step: 0.15027E-03 mylbfgs> Energy and RMS force= -1046.325047 0.4174297687E-03 after 1060 steps, step: 0.29415E-03 mylbfgs> Energy and RMS force= -1046.325047 0.8256142370E-03 after 1061 steps, step: 0.54179E-03 mylbfgs> Energy and RMS force= -1046.325047 0.4626419582E-03 after 1062 steps, step: 0.54934E-03 mylbfgs> Energy and RMS force= -1046.325048 0.3409920434E-03 after 1063 steps, step: 0.50088E-03 mylbfgs> Energy and RMS force= -1046.325048 0.3636194713E-03 after 1064 steps, step: 0.51771E-03 mylbfgs> Energy and RMS force= -1046.325048 0.1137889341E-02 after 1065 steps, step: 0.68519E-03 mylbfgs> Energy and RMS force= -1046.325049 0.4127683168E-03 after 1066 steps, step: 0.23869E-03 mylbfgs> Energy and RMS force= -1046.325049 0.3127983896E-03 after 1067 steps, step: 0.18132E-03 mylbfgs> Energy and RMS force= -1046.325049 0.3577839734E-03 after 1068 steps, step: 0.26084E-03 mylbfgs> Energy and RMS force= -1046.325049 0.6942357673E-03 after 1069 steps, step: 0.37337E-03 mylbfgs> Energy and RMS force= -1046.325049 0.4162802574E-03 after 1070 steps, step: 0.43739E-03 mylbfgs> Energy and RMS force= -1046.325050 0.3542112741E-03 after 1071 steps, step: 0.43784E-03 mylbfgs> Energy and RMS force= -1046.325050 0.8609801535E-03 after 1072 steps, step: 0.57432E-03 mylbfgs> Energy and RMS force= -1046.325050 0.4337365189E-03 after 1073 steps, step: 0.16176E-03 mylbfgs> Energy and RMS force= -1046.325050 0.4073722900E-03 after 1074 steps, step: 0.10830E-03 mylbfgs> Energy and RMS force= -1046.325051 0.5009477233E-03 after 1075 steps, step: 0.37758E-03 mylbfgs> Energy and RMS force= -1046.325051 0.9113362898E-03 after 1076 steps, step: 0.51726E-03 mylbfgs> Energy and RMS force= -1046.325051 0.4519594885E-03 after 1077 steps, step: 0.31609E-03 mylbfgs> Energy and RMS force= -1046.325051 0.3240021763E-03 after 1078 steps, step: 0.33270E-03 mylbfgs> Energy and RMS force= -1046.325052 0.3949891386E-03 after 1079 steps, step: 0.25018E-03 mylbfgs> Energy and RMS force= -1046.325052 0.8239977780E-03 after 1080 steps, step: 0.44426E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4066172021E-03 after 1081 steps, step: 0.23913E-03 mylbfgs> Energy and RMS force= -1046.325052 0.3454612903E-03 after 1082 steps, step: 0.16820E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4124300549E-03 after 1083 steps, step: 0.26945E-03 mylbfgs> Energy and RMS force= -1046.325053 0.6213093504E-03 after 1084 steps, step: 0.48155E-03 mylbfgs> Energy and RMS force= -1046.325053 0.3879863403E-03 after 1085 steps, step: 0.63180E-03 mylbfgs> Energy and RMS force= -1046.325053 0.3125602501E-03 after 1086 steps, step: 0.23926E-03 mylbfgs> Energy and RMS force= -1046.325054 0.6626576864E-03 after 1087 steps, step: 0.42148E-03 mylbfgs> Energy and RMS force= -1046.325054 0.5476873522E-03 after 1088 steps, step: 0.29861E-03 mylbfgs> Energy and RMS force= -1046.325054 0.3355851388E-03 after 1089 steps, step: 0.37673E-04 mylbfgs> Energy and RMS force= -1046.325054 0.3192039720E-03 after 1090 steps, step: 0.23036E-03 mylbfgs> Energy and RMS force= -1046.325054 0.3483464767E-03 after 1091 steps, step: 0.20035E-03 mylbfgs> Energy and RMS force= -1046.325054 0.1040200903E-02 after 1092 steps, step: 0.69736E-03 mylbfgs> Energy and RMS force= -1046.325055 0.2968013839E-03 after 1093 steps, step: 0.32254E-03 mylbfgs> Energy and RMS force= -1046.325055 0.2381858438E-03 after 1094 steps, step: 0.57287E-04 mylbfgs> Energy and RMS force= -1046.325055 0.3024121740E-03 after 1095 steps, step: 0.16601E-03 mylbfgs> Energy and RMS force= -1046.325055 0.6807099336E-03 after 1096 steps, step: 0.31435E-03 mylbfgs> Energy and RMS force= -1046.325055 0.3680452309E-03 after 1097 steps, step: 0.22904E-03 mylbfgs> Energy and RMS force= -1046.325055 0.2738432231E-03 after 1098 steps, step: 0.29983E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3797208881E-03 after 1099 steps, step: 0.29433E-03 mylbfgs> Energy and RMS force= -1046.325056 0.5678734167E-03 after 1100 steps, step: 0.48526E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3488527089E-03 after 1101 steps, step: 0.24409E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3020476322E-03 after 1102 steps, step: 0.31122E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3297504464E-03 after 1103 steps, step: 0.23674E-03 mylbfgs> Energy and RMS force= -1046.325057 0.8674566037E-03 after 1104 steps, step: 0.58317E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2923884604E-03 after 1105 steps, step: 0.16138E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2415177419E-03 after 1106 steps, step: 0.81977E-04 mylbfgs> Energy and RMS force= -1046.325057 0.3057323160E-03 after 1107 steps, step: 0.21633E-03 mylbfgs> Energy and RMS force= -1046.325057 0.8309843492E-03 after 1108 steps, step: 0.34479E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2978782832E-03 after 1109 steps, step: 0.89214E-04 mylbfgs> Energy and RMS force= -1046.325057 0.2201857740E-03 after 1110 steps, step: 0.11938E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2853333580E-03 after 1111 steps, step: 0.19882E-03 mylbfgs> Energy and RMS force= -1046.325058 0.3041999848E-03 after 1112 steps, step: 0.23058E-03 mylbfgs> Energy and RMS force= -1046.325058 0.7471841497E-03 after 1113 steps, step: 0.53548E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2582888453E-03 after 1114 steps, step: 0.20587E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2090460304E-03 after 1115 steps, step: 0.11883E-03 mylbfgs> Energy and RMS force= -1046.325058 0.3745647128E-03 after 1116 steps, step: 0.19351E-03 mylbfgs> Energy and RMS force= -1046.325058 0.4976511127E-03 after 1117 steps, step: 0.22389E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2855077110E-03 after 1118 steps, step: 0.12465E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2650993568E-03 after 1119 steps, step: 0.35803E-03 mylbfgs> Energy and RMS force= -1046.325059 0.2926155956E-03 after 1120 steps, step: 0.17594E-03 mylbfgs> Energy and RMS force= -1046.325059 0.1054120170E-02 after 1121 steps, step: 0.66957E-03 mylbfgs> Energy and RMS force= -1046.325059 0.2681882395E-03 after 1122 steps, step: 0.95146E-04 mylbfgs> Energy and RMS force= -1046.325059 0.2297827317E-03 after 1123 steps, step: 0.99982E-04 mylbfgs> Energy and RMS force= -1046.325059 0.2952107186E-03 after 1124 steps, step: 0.15266E-03 mylbfgs> Energy and RMS force= -1046.325059 0.3722025691E-03 after 1125 steps, step: 0.27483E-03 mylbfgs> Energy and RMS force= -1046.325059 0.9784774707E-03 after 1126 steps, step: 0.69896E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2470981311E-03 after 1127 steps, step: 0.10211E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2168096259E-03 after 1128 steps, step: 0.73683E-04 mylbfgs> Energy and RMS force= -1046.325060 0.3183275190E-03 after 1129 steps, step: 0.24258E-03 mylbfgs> Energy and RMS force= -1046.325060 0.7044901621E-03 after 1130 steps, step: 0.34542E-03 mylbfgs> Energy and RMS force= -1046.325060 0.3192867534E-03 after 1131 steps, step: 0.97662E-04 mylbfgs> Energy and RMS force= -1046.325060 0.2431715731E-03 after 1132 steps, step: 0.14418E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2791264717E-03 after 1133 steps, step: 0.14572E-03 mylbfgs> Energy and RMS force= -1046.325060 0.3395176832E-03 after 1134 steps, step: 0.31299E-03 mylbfgs> Energy and RMS force= -1046.325060 0.9516333087E-03 after 1135 steps, step: 0.63731E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2201789551E-03 after 1136 steps, step: 0.15830E-03 mylbfgs> Energy and RMS force= -1046.325061 0.1883081956E-03 after 1137 steps, step: 0.31895E-04 mylbfgs> Energy and RMS force= -1046.325061 0.2316170470E-03 after 1138 steps, step: 0.89953E-04 mylbfgs> Energy and RMS force= -1046.325061 0.3381913269E-03 after 1139 steps, step: 0.20719E-03 mylbfgs> Energy and RMS force= -1046.325061 0.6341502804E-03 after 1140 steps, step: 0.42745E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2049291813E-03 after 1141 steps, step: 0.45542E-04 mylbfgs> Energy and RMS force= -1046.325061 0.2098126720E-03 after 1142 steps, step: 0.49714E-04 mylbfgs> Energy and RMS force= -1046.325061 0.2744659393E-03 after 1143 steps, step: 0.13866E-03 mylbfgs> Energy and RMS force= -1046.325061 0.5581531675E-03 after 1144 steps, step: 0.30372E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2842255439E-03 after 1145 steps, step: 0.21856E-03 mylbfgs> Energy and RMS force= -1046.325062 0.2156943458E-03 after 1146 steps, step: 0.13248E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3109213861E-03 after 1147 steps, step: 0.16717E-03 mylbfgs> Energy and RMS force= -1046.325062 0.4285401974E-03 after 1148 steps, step: 0.21866E-03 mylbfgs> Energy and RMS force= -1046.325062 0.2714760901E-03 after 1149 steps, step: 0.88225E-04 mylbfgs> Energy and RMS force= -1046.325062 0.2525813099E-03 after 1150 steps, step: 0.22389E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3055999437E-03 after 1151 steps, step: 0.15630E-03 mylbfgs> Energy and RMS force= -1046.325062 0.4306868414E-03 after 1152 steps, step: 0.47851E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3871585614E-03 after 1153 steps, step: 0.22163E-03 mylbfgs> Energy and RMS force= -1046.325062 0.2992753481E-03 after 1154 steps, step: 0.62246E-04 mylbfgs> Energy and RMS force= -1046.325063 0.3174625399E-03 after 1155 steps, step: 0.14715E-03 mylbfgs> Energy and RMS force= -1046.325063 0.4342260407E-03 after 1156 steps, step: 0.24277E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3155631335E-03 after 1157 steps, step: 0.24574E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3765362826E-03 after 1158 steps, step: 0.34445E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3444237075E-03 after 1159 steps, step: 0.16503E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3020849232E-03 after 1160 steps, step: 0.56947E-04 mylbfgs> Energy and RMS force= -1046.325063 0.4047441587E-03 after 1161 steps, step: 0.29937E-03 mylbfgs> Energy and RMS force= -1046.325063 0.5873577373E-03 after 1162 steps, step: 0.28652E-03 mylbfgs> Energy and RMS force= -1046.325063 0.2323390741E-03 after 1163 steps, step: 0.36501E-04 mylbfgs> Energy and RMS force= -1046.325063 0.1769740696E-03 after 1164 steps, step: 0.75797E-04 mylbfgs> Energy and RMS force= -1046.325064 0.2502027686E-03 after 1165 steps, step: 0.20042E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2944009840E-03 after 1166 steps, step: 0.24347E-03 mylbfgs> Energy and RMS force= -1046.325064 0.9815087829E-03 after 1167 steps, step: 0.60920E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2290284506E-03 after 1168 steps, step: 0.13872E-03 mylbfgs> Energy and RMS force= -1046.325064 0.1940210146E-03 after 1169 steps, step: 0.36467E-04 mylbfgs> Energy and RMS force= -1046.325064 0.2678853075E-03 after 1170 steps, step: 0.99526E-04 mylbfgs> Energy and RMS force= -1046.325064 0.3217179058E-03 after 1171 steps, step: 0.23985E-03 mylbfgs> Energy and RMS force= -1046.325064 0.1240298796E-02 after 1172 steps, step: 0.68962E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2611475317E-03 after 1173 steps, step: 0.71999E-04 mylbfgs> Energy and RMS force= -1046.325064 0.1876341461E-03 after 1174 steps, step: 0.69261E-04 mylbfgs> Energy and RMS force= -1046.325065 0.2642956527E-03 after 1175 steps, step: 0.24052E-03 mylbfgs> Energy and RMS force= -1046.325065 0.5125614760E-03 after 1176 steps, step: 0.27563E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2858547281E-03 after 1177 steps, step: 0.11757E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2034574433E-03 after 1178 steps, step: 0.12539E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2443570597E-03 after 1179 steps, step: 0.96194E-04 mylbfgs> Energy and RMS force= -1046.325065 0.4384581015E-03 after 1180 steps, step: 0.25312E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2544837207E-03 after 1181 steps, step: 0.14720E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2331880343E-03 after 1182 steps, step: 0.14499E-03 mylbfgs> Energy and RMS force= -1046.325065 0.3215357825E-03 after 1183 steps, step: 0.21171E-03 mylbfgs> Energy and RMS force= -1046.325065 0.4161577055E-03 after 1184 steps, step: 0.27295E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2665339545E-03 after 1185 steps, step: 0.11231E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2616695216E-03 after 1186 steps, step: 0.19927E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3594107193E-03 after 1187 steps, step: 0.12370E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2683355023E-03 after 1188 steps, step: 0.14806E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2454584472E-03 after 1189 steps, step: 0.29654E-03 mylbfgs> Energy and RMS force= -1046.325066 0.4988549576E-03 after 1190 steps, step: 0.24410E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2447006805E-03 after 1191 steps, step: 0.23327E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2088915224E-03 after 1192 steps, step: 0.50910E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2798633356E-03 after 1193 steps, step: 0.12885E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3032388118E-03 after 1194 steps, step: 0.22994E-03 mylbfgs> Energy and RMS force= -1046.325066 0.1214678918E-02 after 1195 steps, step: 0.59983E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2299153134E-03 after 1196 steps, step: 0.14593E-03 mylbfgs> Energy and RMS force= -1046.325066 0.1832042737E-03 after 1197 steps, step: 0.26608E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2515970507E-03 after 1198 steps, step: 0.17137E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2773919514E-03 after 1199 steps, step: 0.21247E-03 mylbfgs> Energy and RMS force= -1046.325066 0.1347868007E-02 after 1200 steps, step: 0.67699E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2265235274E-03 after 1201 steps, step: 0.17766E-03 mylbfgs> Energy and RMS force= -1046.325067 0.1815086706E-03 after 1202 steps, step: 0.18926E-04 mylbfgs> Energy and RMS force= -1046.325067 0.2432913569E-03 after 1203 steps, step: 0.17935E-03 mylbfgs> Energy and RMS force= -1046.325067 0.4325897215E-03 after 1204 steps, step: 0.25764E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2570203338E-03 after 1205 steps, step: 0.27999E-03 mylbfgs> Energy and RMS force= -1046.325067 0.1930123530E-03 after 1206 steps, step: 0.17341E-03 mylbfgs> Energy and RMS force= -1046.325067 0.3173104350E-03 after 1207 steps, step: 0.21686E-03 mylbfgs> Energy and RMS force= -1046.325067 0.4213897903E-03 after 1208 steps, step: 0.22920E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2299089184E-03 after 1209 steps, step: 0.33051E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2043646275E-03 after 1210 steps, step: 0.81730E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2383018549E-03 after 1211 steps, step: 0.10174E-03 mylbfgs> Energy and RMS force= -1046.325068 0.4717060408E-03 after 1212 steps, step: 0.33990E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2679059282E-03 after 1213 steps, step: 0.30337E-03 mylbfgs> Energy and RMS force= -1046.325068 0.1833292392E-03 after 1214 steps, step: 0.46901E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2055261601E-03 after 1215 steps, step: 0.12323E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3140406880E-03 after 1216 steps, step: 0.13981E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2231837067E-03 after 1217 steps, step: 0.18040E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2248378938E-03 after 1218 steps, step: 0.17935E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3078543335E-03 after 1219 steps, step: 0.22050E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2253804329E-03 after 1220 steps, step: 0.50028E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2041662158E-03 after 1221 steps, step: 0.92669E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2568003929E-03 after 1222 steps, step: 0.14970E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3509729628E-03 after 1223 steps, step: 0.26030E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2279224632E-03 after 1224 steps, step: 0.10350E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2099990935E-03 after 1225 steps, step: 0.11218E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2410169657E-03 after 1226 steps, step: 0.11333E-03 mylbfgs> Energy and RMS force= -1046.325069 0.3328649356E-03 after 1227 steps, step: 0.21732E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2105306445E-03 after 1228 steps, step: 0.10078E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1980679435E-03 after 1229 steps, step: 0.10743E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2655352415E-03 after 1230 steps, step: 0.12543E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2433493112E-03 after 1231 steps, step: 0.17075E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1945780436E-03 after 1232 steps, step: 0.10175E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2181140451E-03 after 1233 steps, step: 0.17007E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2766028343E-03 after 1234 steps, step: 0.13097E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1997853702E-03 after 1235 steps, step: 0.69999E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1875164492E-03 after 1236 steps, step: 0.14956E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2114700193E-03 after 1237 steps, step: 0.88497E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2008202040E-03 after 1238 steps, step: 0.11943E-03 mylbfgs> Energy and RMS force= -1046.325069 0.3546535415E-03 after 1239 steps, step: 0.22275E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1936429761E-03 after 1240 steps, step: 0.64558E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1787825181E-03 after 1241 steps, step: 0.24808E-04 mylbfgs> Energy and RMS force= -1046.325070 0.2165713445E-03 after 1242 steps, step: 0.82391E-04 mylbfgs> Energy and RMS force= -1046.325070 0.3481771981E-03 after 1243 steps, step: 0.18200E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2016848432E-03 after 1244 steps, step: 0.11444E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1615099502E-03 after 1245 steps, step: 0.16315E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1993949015E-03 after 1246 steps, step: 0.11661E-03 mylbfgs> Energy and RMS force= -1046.325070 0.3013979770E-03 after 1247 steps, step: 0.18720E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1570714913E-03 after 1248 steps, step: 0.28114E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1581497999E-03 after 1249 steps, step: 0.20341E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1983596225E-03 after 1250 steps, step: 0.49022E-04 mylbfgs> Energy and RMS force= -1046.325070 0.3158136754E-03 after 1251 steps, step: 0.14630E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1666541133E-03 after 1252 steps, step: 0.95507E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1589372802E-03 after 1253 steps, step: 0.12123E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1906835638E-03 after 1254 steps, step: 0.10304E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2714789053E-03 after 1255 steps, step: 0.16758E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2771095021E-03 after 1256 steps, step: 0.19467E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1255114763E-03 after 1257 steps, step: 0.49151E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1378644849E-03 after 1258 steps, step: 0.24792E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1801945724E-03 after 1259 steps, step: 0.47397E-04 mylbfgs> Energy and RMS force= -1046.325070 0.3651418285E-03 after 1260 steps, step: 0.18982E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1602912287E-03 after 1261 steps, step: 0.10166E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1529192756E-03 after 1262 steps, step: 0.10287E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1879243910E-03 after 1263 steps, step: 0.12859E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2052530981E-03 after 1264 steps, step: 0.16599E-03 mylbfgs> Energy and RMS force= -1046.325070 0.7169267341E-03 after 1265 steps, step: 0.31892E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1545382077E-03 after 1266 steps, step: 0.10874E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1219849940E-03 after 1267 steps, step: 0.33294E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1698838874E-03 after 1268 steps, step: 0.60633E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1879151896E-03 after 1269 steps, step: 0.12031E-03 mylbfgs> Energy and RMS force= -1046.325070 0.8142601506E-03 after 1270 steps, step: 0.37796E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1471226433E-03 after 1271 steps, step: 0.48525E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1171327228E-03 after 1272 steps, step: 0.40800E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1613263331E-03 after 1273 steps, step: 0.14237E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1795907622E-03 after 1274 steps, step: 0.12706E-03 mylbfgs> Energy and RMS force= -1046.325071 0.7833539611E-03 after 1275 steps, step: 0.36590E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1562361331E-03 after 1276 steps, step: 0.86636E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1209087295E-03 after 1277 steps, step: 0.27908E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1658429925E-03 after 1278 steps, step: 0.10967E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2305339774E-03 after 1279 steps, step: 0.16047E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2545158505E-03 after 1280 steps, step: 0.32563E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1444685992E-03 after 1281 steps, step: 0.79821E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1719066167E-03 after 1282 steps, step: 0.88027E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1973612718E-03 after 1283 steps, step: 0.10133E-03 mylbfgs> Energy and RMS force= -1046.325071 0.3910935039E-03 after 1284 steps, step: 0.22493E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1353954330E-03 after 1285 steps, step: 0.44859E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1229739667E-03 after 1286 steps, step: 0.33923E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1628681737E-03 after 1287 steps, step: 0.74429E-04 mylbfgs> Energy and RMS force= -1046.325071 0.3116393594E-03 after 1288 steps, step: 0.16120E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1627963067E-03 after 1289 steps, step: 0.11163E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1263855848E-03 after 1290 steps, step: 0.11832E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1597711647E-03 after 1291 steps, step: 0.10412E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2714819273E-03 after 1292 steps, step: 0.16065E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1825155101E-03 after 1293 steps, step: 0.14019E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1324453520E-03 after 1294 steps, step: 0.58622E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1821858023E-03 after 1295 steps, step: 0.99390E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1941988549E-03 after 1296 steps, step: 0.90715E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1618753655E-03 after 1297 steps, step: 0.13381E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3532801151E-03 after 1298 steps, step: 0.22286E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1301283238E-03 after 1299 steps, step: 0.60848E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1143899195E-03 after 1300 steps, step: 0.13188E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1549677631E-03 after 1301 steps, step: 0.63652E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2474917280E-03 after 1302 steps, step: 0.11786E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1512462149E-03 after 1303 steps, step: 0.12152E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1220939413E-03 after 1304 steps, step: 0.12613E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1928767612E-03 after 1305 steps, step: 0.13261E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1489830169E-03 after 1306 steps, step: 0.79190E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1218414700E-03 after 1307 steps, step: 0.53305E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1722164571E-03 after 1308 steps, step: 0.84291E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1810574788E-03 after 1309 steps, step: 0.87733E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1243651606E-03 after 1310 steps, step: 0.32278E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1261823675E-03 after 1311 steps, step: 0.10922E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1512771440E-03 after 1312 steps, step: 0.70156E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1329493753E-03 after 1313 steps, step: 0.12728E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3033898882E-03 after 1314 steps, step: 0.14372E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1326516976E-03 after 1315 steps, step: 0.30342E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1136606987E-03 after 1316 steps, step: 0.23231E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1317522502E-03 after 1317 steps, step: 0.58647E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1594366046E-03 after 1318 steps, step: 0.12469E-03 mylbfgs> Energy and RMS force= -1046.325072 0.4624596328E-03 after 1319 steps, step: 0.28078E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1030936814E-03 after 1320 steps, step: 0.56681E-04 mylbfgs> Energy and RMS force= -1046.325072 0.8994372705E-04 after 1321 steps, step: 0.98524E-05 mylbfgs> Energy and RMS force= -1046.325072 0.1253208771E-03 after 1322 steps, step: 0.79669E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2342931876E-03 after 1323 steps, step: 0.11387E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1239696390E-03 after 1324 steps, step: 0.88467E-04 mylbfgs> Energy and RMS force= -1046.325072 0.9698579638E-04 after 1325 steps, step: 0.79778E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1330278595E-03 after 1326 steps, step: 0.69167E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1591075102E-03 after 1327 steps, step: 0.10268E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1089806054E-03 after 1328 steps, step: 0.54776E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1102031718E-03 after 1329 steps, step: 0.78341E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1630431498E-03 after 1330 steps, step: 0.72049E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1124945412E-03 after 1331 steps, step: 0.52190E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9258384635E-04 after 1332 steps, step: 0.88143E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1352957974E-03 after 1333 steps, step: 0.65299E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1106505613E-03 after 1334 steps, step: 0.52310E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1186984087E-03 after 1335 steps, step: 0.80883E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1449753197E-03 after 1336 steps, step: 0.63303E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1021721236E-03 after 1337 steps, step: 0.21574E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1035118609E-03 after 1338 steps, step: 0.60392E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1277912028E-03 after 1339 steps, step: 0.68176E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1540626378E-03 after 1340 steps, step: 0.13146E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1354653662E-03 after 1341 steps, step: 0.78273E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1020470172E-03 after 1342 steps, step: 0.27146E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1014698667E-03 after 1343 steps, step: 0.52665E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1704669779E-03 after 1344 steps, step: 0.81474E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1092721379E-03 after 1345 steps, step: 0.61084E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9436217991E-04 after 1346 steps, step: 0.96969E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1198387822E-03 after 1347 steps, step: 0.76535E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1334919969E-03 after 1348 steps, step: 0.11614E-03 mylbfgs> Energy and RMS force= -1046.325073 0.9554459899E-04 after 1349 steps, step: 0.52378E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1033176718E-03 after 1350 steps, step: 0.62386E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1343347532E-03 after 1351 steps, step: 0.58508E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9490155044E-04 after 1352 steps, step: 0.49170E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9538378042E-04 after 1353 steps, step: 0.10011E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1263456758E-03 after 1354 steps, step: 0.73416E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9449975491E-04 after 1355 steps, step: 0.52016E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9089180410E-04 after 1356 steps, step: 0.73957E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1040062968E-03 after 1357 steps, step: 0.40396E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9178712339E-04 after 1358 steps, step: 0.29188E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1313109421E-03 after 1359 steps, step: 0.87267E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9153986230E-04 after 1360 steps, step: 0.56018E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8080620046E-04 after 1361 steps, step: 0.37350E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9799676249E-04 after 1362 steps, step: 0.10207E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1577372707E-03 after 1363 steps, step: 0.68468E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8006684389E-04 after 1364 steps, step: 0.14699E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6394205464E-04 after 1365 steps, step: 0.31115E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7730465194E-04 after 1366 steps, step: 0.32481E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8911252280E-04 after 1367 steps, step: 0.76805E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3935961455E-03 after 1368 steps, step: 0.16553E-03 mylbfgs> Energy and RMS force= -1046.325073 0.7317703908E-04 after 1369 steps, step: 0.37596E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5616042546E-04 after 1370 steps, step: 0.15607E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7469711216E-04 after 1371 steps, step: 0.67253E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1264406407E-03 after 1372 steps, step: 0.64019E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7099725177E-04 after 1373 steps, step: 0.58683E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5512781377E-04 after 1374 steps, step: 0.39504E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8302951071E-04 after 1375 steps, step: 0.42456E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7091773467E-04 after 1376 steps, step: 0.37432E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6237167709E-04 after 1377 steps, step: 0.35354E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9922996190E-04 after 1378 steps, step: 0.53225E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6440503983E-04 after 1379 steps, step: 0.22360E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6161575900E-04 after 1380 steps, step: 0.28635E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7237220451E-04 after 1381 steps, step: 0.40720E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1267077944E-03 after 1382 steps, step: 0.58160E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5910984212E-04 after 1383 steps, step: 0.18831E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5478669727E-04 after 1384 steps, step: 0.30240E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6660269088E-04 after 1385 steps, step: 0.36888E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7922206620E-04 after 1386 steps, step: 0.58579E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2150923795E-03 after 1387 steps, step: 0.11489E-03 mylbfgs> Energy and RMS force= -1046.325073 0.5017029431E-04 after 1388 steps, step: 0.38014E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4372213597E-04 after 1389 steps, step: 0.16154E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5847353229E-04 after 1390 steps, step: 0.34738E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9046918878E-04 after 1391 steps, step: 0.45052E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8045022643E-04 after 1392 steps, step: 0.75803E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4777252640E-04 after 1393 steps, step: 0.31371E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5779443160E-04 after 1394 steps, step: 0.43872E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7383660465E-04 after 1395 steps, step: 0.30749E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6393722675E-04 after 1396 steps, step: 0.53569E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8972492516E-04 after 1397 steps, step: 0.46459E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5435304959E-04 after 1398 steps, step: 0.35734E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5182984006E-04 after 1399 steps, step: 0.33365E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7105440380E-04 after 1400 steps, step: 0.35081E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4967038114E-04 after 1401 steps, step: 0.34441E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4708311717E-04 after 1402 steps, step: 0.31571E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6603853524E-04 after 1403 steps, step: 0.39587E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7561402602E-04 after 1404 steps, step: 0.44489E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4477216184E-04 after 1405 steps, step: 0.17985E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4659117378E-04 after 1406 steps, step: 0.28114E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5360400806E-04 after 1407 steps, step: 0.21712E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1149123662E-03 after 1408 steps, step: 0.62742E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4356005406E-04 after 1409 steps, step: 0.23186E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4079144292E-04 after 1410 steps, step: 0.22419E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5165681042E-04 after 1411 steps, step: 0.37071E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9765188379E-04 after 1412 steps, step: 0.37989E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5137647272E-04 after 1413 steps, step: 0.25004E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4224189508E-04 after 1414 steps, step: 0.31230E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5744287741E-04 after 1415 steps, step: 0.36581E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8880172468E-04 after 1416 steps, step: 0.50019E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5710169622E-04 after 1417 steps, step: 0.39827E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4276306726E-04 after 1418 steps, step: 0.31842E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6547366685E-04 after 1419 steps, step: 0.51021E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6917062321E-04 after 1420 steps, step: 0.39756E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5578217124E-04 after 1421 steps, step: 0.29498E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9087437232E-04 after 1422 steps, step: 0.64838E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5814124471E-04 after 1423 steps, step: 0.23555E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4844007625E-04 after 1424 steps, step: 0.15828E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5701166517E-04 after 1425 steps, step: 0.58018E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8956424049E-04 after 1426 steps, step: 0.42125E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4655311281E-04 after 1427 steps, step: 0.15639E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3390315657E-04 after 1428 steps, step: 0.25798E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4394408100E-04 after 1429 steps, step: 0.24757E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4877725823E-04 after 1430 steps, step: 0.36990E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2190882128E-03 after 1431 steps, step: 0.85188E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3945676477E-04 after 1432 steps, step: 0.26270E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2974933594E-04 after 1433 steps, step: 0.57370E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3884431992E-04 after 1434 steps, step: 0.21206E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5141748335E-04 after 1435 steps, step: 0.28087E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8033140027E-04 after 1436 steps, step: 0.66334E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3144718873E-04 after 1437 steps, step: 0.10639E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3348202215E-04 after 1438 steps, step: 0.94887E-05 mylbfgs> Energy and RMS force= -1046.325073 0.4102071585E-04 after 1439 steps, step: 0.19136E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1110046238E-03 after 1440 steps, step: 0.43560E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3819315918E-04 after 1441 steps, step: 0.11388E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2890608334E-04 after 1442 steps, step: 0.10609E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3876057870E-04 after 1443 steps, step: 0.20666E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4395792477E-04 after 1444 steps, step: 0.29192E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1556784154E-03 after 1445 steps, step: 0.64500E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3232389671E-04 after 1446 steps, step: 0.14158E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2453318457E-04 after 1447 steps, step: 0.42862E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3359798097E-04 after 1448 steps, step: 0.12789E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4438155861E-04 after 1449 steps, step: 0.19962E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5494072647E-04 after 1450 steps, step: 0.41303E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2755888248E-04 after 1451 steps, step: 0.10342E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3505269373E-04 after 1452 steps, step: 0.12800E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4244573757E-04 after 1453 steps, step: 0.15363E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1044093125E-03 after 1454 steps, step: 0.42800E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3734913893E-04 after 1455 steps, step: 0.14817E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2784821946E-04 after 1456 steps, step: 0.10018E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3577233498E-04 after 1457 steps, step: 0.18670E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4399601281E-04 after 1458 steps, step: 0.24776E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6229426975E-04 after 1459 steps, step: 0.46166E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2805374118E-04 after 1460 steps, step: 0.69614E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3183519995E-04 after 1461 steps, step: 0.83185E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3930961099E-04 after 1462 steps, step: 0.12559E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8263202400E-04 after 1463 steps, step: 0.35488E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3456065134E-04 after 1464 steps, step: 0.18660E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2714485345E-04 after 1465 steps, step: 0.16344E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3453837422E-04 after 1466 steps, step: 0.20948E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4605230406E-04 after 1467 steps, step: 0.25953E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4636229924E-04 after 1468 steps, step: 0.37926E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2579485552E-04 after 1469 steps, step: 0.56345E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3153670448E-04 after 1470 steps, step: 0.90581E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3810022434E-04 after 1471 steps, step: 0.10832E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5067065270E-04 after 1472 steps, step: 0.34042E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3192606249E-04 after 1473 steps, step: 0.21307E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2848948677E-04 after 1474 steps, step: 0.14227E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3345052197E-04 after 1475 steps, step: 0.18345E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4871010223E-04 after 1476 steps, step: 0.23445E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3105982421E-04 after 1477 steps, step: 0.15116E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2576577150E-04 after 1478 steps, step: 0.13442E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3210765214E-04 after 1479 steps, step: 0.11333E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3677808267E-04 after 1480 steps, step: 0.18864E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3361480444E-04 after 1481 steps, step: 0.23545E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2893807564E-04 after 1482 steps, step: 0.22253E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3408303892E-04 after 1483 steps, step: 0.27879E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3462393340E-04 after 1484 steps, step: 0.29018E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3806916633E-04 after 1485 steps, step: 0.31306E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2662363756E-04 after 1486 steps, step: 0.12112E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2617967722E-04 after 1487 steps, step: 0.81346E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3348475258E-04 after 1488 steps, step: 0.18938E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4886252622E-04 after 1489 steps, step: 0.27924E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2381299149E-04 after 1490 steps, step: 0.66088E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2255899524E-04 after 1491 steps, step: 0.12182E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2684764619E-04 after 1492 steps, step: 0.12179E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5495278196E-04 after 1493 steps, step: 0.26460E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2555688959E-04 after 1494 steps, step: 0.18516E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2123451492E-04 after 1495 steps, step: 0.98463E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3022126742E-04 after 1496 steps, step: 0.19642E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4990761687E-04 after 1497 steps, step: 0.25235E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3062799487E-04 after 1498 steps, step: 0.12947E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2456153779E-04 after 1499 steps, step: 0.25621E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3040307277E-04 after 1500 steps, step: 0.17167E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4193511506E-04 after 1501 steps, step: 0.34209E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2599531567E-04 after 1502 steps, step: 0.11377E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2458477391E-04 after 1503 steps, step: 0.55587E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2946837345E-04 after 1504 steps, step: 0.10353E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4638556734E-04 after 1505 steps, step: 0.24850E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2387971342E-04 after 1506 steps, step: 0.11988E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2142235621E-04 after 1507 steps, step: 0.16542E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2538722639E-04 after 1508 steps, step: 0.14733E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4138441649E-04 after 1509 steps, step: 0.27881E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2871252556E-04 after 1510 steps, step: 0.23573E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1780470594E-04 after 1511 steps, step: 0.54507E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2138086400E-04 after 1512 steps, step: 0.10455E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2669053382E-04 after 1513 steps, step: 0.10663E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2475461027E-04 after 1514 steps, step: 0.24964E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3746903226E-04 after 1515 steps, step: 0.19870E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1970835095E-04 after 1516 steps, step: 0.74981E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1766684850E-04 after 1517 steps, step: 0.85142E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2063847586E-04 after 1518 steps, step: 0.10152E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4636937870E-04 after 1519 steps, step: 0.19261E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1783423085E-04 after 1520 steps, step: 0.62193E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1468383282E-04 after 1521 steps, step: 0.65604E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1887637416E-04 after 1522 steps, step: 0.12115E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2234113361E-04 after 1523 steps, step: 0.16250E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4966088818E-04 after 1524 steps, step: 0.32809E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1503953454E-04 after 1525 steps, step: 0.51218E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1433583000E-04 after 1526 steps, step: 0.27104E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1939841288E-04 after 1527 steps, step: 0.59694E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3132181867E-04 after 1528 steps, step: 0.14104E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1960702598E-04 after 1529 steps, step: 0.18080E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1379879043E-04 after 1530 steps, step: 0.83145E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2020735808E-04 after 1531 steps, step: 0.11785E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2351306361E-04 after 1532 steps, step: 0.82754E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1904083199E-04 after 1533 steps, step: 0.90393E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3274466472E-04 after 1534 steps, step: 0.22044E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1701383166E-04 after 1535 steps, step: 0.40998E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1541481166E-04 after 1536 steps, step: 0.18974E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1832203292E-04 after 1537 steps, step: 0.12711E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3950334735E-04 after 1538 steps, step: 0.15550E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1642391692E-04 after 1539 steps, step: 0.24124E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1130790370E-04 after 1540 steps, step: 0.51312E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1547083622E-04 after 1541 steps, step: 0.89182E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1640792286E-04 after 1542 steps, step: 0.10067E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5722372427E-04 after 1543 steps, step: 0.22086E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1474892532E-04 after 1544 steps, step: 0.22883E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9586154884E-05 after 1545 steps, step: 0.23650E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1325355613E-04 after 1546 steps, step: 0.61585E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1424630939E-04 after 1547 steps, step: 0.87860E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8067005285E-04 after 1548 steps, step: 0.26035E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1242978936E-04 after 1549 steps, step: 0.57414E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9385721611E-05 after 1550 steps, step: 0.14826E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1125888275E-04 after 1551 steps, step: 0.73673E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1853467456E-04 after 1552 steps, step: 0.88037E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1434529838E-04 after 1553 steps, step: 0.15433E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1178845435E-04 after 1554 steps, step: 0.48241E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1631856522E-04 after 1555 steps, step: 0.74944E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1921276164E-04 after 1556 steps, step: 0.70269E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1403756292E-04 after 1557 steps, step: 0.57397E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1731340474E-04 after 1558 steps, step: 0.15880E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1924340472E-04 after 1559 steps, step: 0.78169E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1355372199E-04 after 1560 steps, step: 0.18346E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1136537032E-04 after 1561 steps, step: 0.83644E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1438913194E-04 after 1562 steps, step: 0.52124E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1331005665E-04 after 1563 steps, step: 0.10605E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4271046846E-04 after 1564 steps, step: 0.16740E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1226976499E-04 after 1565 steps, step: 0.27015E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8519490993E-05 after 1566 steps, step: 0.15767E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1123837943E-04 after 1567 steps, step: 0.54824E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1400457177E-04 after 1568 steps, step: 0.83988E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2108103278E-04 after 1569 steps, step: 0.17713E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9686375466E-05 after 1570 steps, step: 0.21324E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1103744761E-04 after 1571 steps, step: 0.27553E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1330756307E-04 after 1572 steps, step: 0.71071E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3629278012E-04 after 1573 steps, step: 0.17595E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1136856015E-04 after 1574 steps, step: 0.22154E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8587781482E-05 after 1575 steps, step: 0.33790E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1194519297E-04 after 1576 steps, step: 0.79808E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1374755052E-04 after 1577 steps, step: 0.99301E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5183515257E-04 after 1578 steps, step: 0.23069E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9973527218E-05 after 1579 steps, step: 0.68540E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8016627787E-05 after 1580 steps, step: 0.27454E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1084079659E-04 after 1581 steps, step: 0.82182E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1383129689E-04 after 1582 steps, step: 0.10049E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3404138472E-04 after 1583 steps, step: 0.25736E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9575215835E-05 after 1584 steps, step: 0.50364E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8480720676E-05 after 1585 steps, step: 0.28989E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1108872526E-04 after 1586 steps, step: 0.56330E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1791947459E-04 after 1587 steps, step: 0.97303E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1381778730E-04 after 1588 steps, step: 0.13796E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8273519385E-05 after 1589 steps, step: 0.44534E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1004473156E-04 after 1590 steps, step: 0.65576E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1274234516E-04 after 1591 steps, step: 0.50775E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1128183050E-04 after 1592 steps, step: 0.83657E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2616163063E-04 after 1593 steps, step: 0.12505E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1024102281E-04 after 1594 steps, step: 0.33740E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9075636709E-05 after 1595 steps, step: 0.29684E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1154024482E-04 after 1596 steps, step: 0.60594E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1513904193E-04 after 1597 steps, step: 0.10294E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2068385713E-04 after 1598 steps, step: 0.17149E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8120013279E-05 after 1599 steps, step: 0.13360E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8538256671E-05 after 1600 steps, step: 0.12908E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1033461045E-04 after 1601 steps, step: 0.39623E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2588152990E-04 after 1602 steps, step: 0.10558E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9202841774E-05 after 1603 steps, step: 0.45412E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7006778160E-05 after 1604 steps, step: 0.33067E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8754824270E-05 after 1605 steps, step: 0.51713E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1183755123E-04 after 1606 steps, step: 0.72460E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1478249973E-04 after 1607 steps, step: 0.12471E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7549260085E-05 after 1608 steps, step: 0.17061E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8689248927E-05 after 1609 steps, step: 0.16524E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1036222523E-04 after 1610 steps, step: 0.34287E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2559475929E-04 after 1611 steps, step: 0.12389E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9202694623E-05 after 1612 steps, step: 0.44851E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7736841691E-05 after 1613 steps, step: 0.40639E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9757421213E-05 after 1614 steps, step: 0.70916E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1509944819E-04 after 1615 steps, step: 0.94393E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1050959123E-04 after 1616 steps, step: 0.11108E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7706008375E-05 after 1617 steps, step: 0.33343E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1083865036E-04 after 1618 steps, step: 0.56878E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1280310743E-04 after 1619 steps, step: 0.53592E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1121388902E-04 after 1620 steps, step: 0.86007E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2363419897E-04 after 1621 steps, step: 0.18176E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8936999502E-05 after 1622 steps, step: 0.29447E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7951447909E-05 after 1623 steps, step: 0.12758E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9834640599E-05 after 1624 steps, step: 0.54073E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1983224100E-04 after 1625 steps, step: 0.87458E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9397832429E-05 after 1626 steps, step: 0.41432E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6952902969E-05 after 1627 steps, step: 0.52876E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8620988811E-05 after 1628 steps, step: 0.53413E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1156176433E-04 after 1629 steps, step: 0.82579E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1886662701E-04 after 1630 steps, step: 0.14716E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7224226996E-05 after 1631 steps, step: 0.24127E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7268388138E-05 after 1632 steps, step: 0.19576E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8437016628E-05 after 1633 steps, step: 0.30681E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1763354895E-04 after 1634 steps, step: 0.85785E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7542992497E-05 after 1635 steps, step: 0.73413E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6113104019E-05 after 1636 steps, step: 0.39892E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8309869779E-05 after 1637 steps, step: 0.64120E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1576755561E-04 after 1638 steps, step: 0.88654E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8904473511E-05 after 1639 steps, step: 0.32936E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6782084347E-05 after 1640 steps, step: 0.53939E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7712521154E-05 after 1641 steps, step: 0.40450E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1724920173E-04 after 1642 steps, step: 0.10220E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7403435336E-05 after 1643 steps, step: 0.46171E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6352549760E-05 after 1644 steps, step: 0.32633E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7267108187E-05 after 1645 steps, step: 0.50364E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1452235484E-04 after 1646 steps, step: 0.70326E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6788743024E-05 after 1647 steps, step: 0.37594E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5397384703E-05 after 1648 steps, step: 0.23849E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6604635398E-05 after 1649 steps, step: 0.29222E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1313897853E-04 after 1650 steps, step: 0.63143E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6607090432E-05 after 1651 steps, step: 0.42345E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5221832660E-05 after 1652 steps, step: 0.34018E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6906123191E-05 after 1653 steps, step: 0.41316E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1073248299E-04 after 1654 steps, step: 0.62202E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6816662089E-05 after 1655 steps, step: 0.26469E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5893617951E-05 after 1656 steps, step: 0.48152E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7598752776E-05 after 1657 steps, step: 0.36032E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6130963056E-05 after 1658 steps, step: 0.57092E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5698424531E-05 after 1659 steps, step: 0.35669E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6472998215E-05 after 1660 steps, step: 0.45897E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6552980568E-05 after 1661 steps, step: 0.29954E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6277230269E-05 after 1662 steps, step: 0.40888E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1031903836E-04 after 1663 steps, step: 0.57634E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5760068737E-05 after 1664 steps, step: 0.15190E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5776834805E-05 after 1665 steps, step: 0.28258E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6614559144E-05 after 1666 steps, step: 0.44034E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1389043860E-04 after 1667 steps, step: 0.76094E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5391514175E-05 after 1668 steps, step: 0.33875E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4127561278E-05 after 1669 steps, step: 0.15950E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5138156894E-05 after 1670 steps, step: 0.25139E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8419306852E-05 after 1671 steps, step: 0.39517E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5128771746E-05 after 1672 steps, step: 0.40494E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4213871174E-05 after 1673 steps, step: 0.26750E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6812718421E-05 after 1674 steps, step: 0.35394E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5588940529E-05 after 1675 steps, step: 0.26475E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5160534877E-05 after 1676 steps, step: 0.30257E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6986184240E-05 after 1677 steps, step: 0.60786E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8419311614E-05 after 1678 steps, step: 0.56096E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5712974041E-05 after 1679 steps, step: 0.17501E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5519719033E-05 after 1680 steps, step: 0.42547E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6541764054E-05 after 1681 steps, step: 0.32890E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7996299806E-05 after 1682 steps, step: 0.79737E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7269300465E-05 after 1683 steps, step: 0.38689E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5236710751E-05 after 1684 steps, step: 0.11975E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5283921293E-05 after 1685 steps, step: 0.32557E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7462811515E-05 after 1686 steps, step: 0.46593E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5069522084E-05 after 1687 steps, step: 0.47349E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4756425013E-05 after 1688 steps, step: 0.40772E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5318950205E-05 after 1689 steps, step: 0.31275E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4467806413E-05 after 1690 steps, step: 0.15358E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5631714144E-05 after 1691 steps, step: 0.33184E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5466734946E-05 after 1692 steps, step: 0.21433E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3818649624E-05 after 1693 steps, step: 0.51659E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3453342700E-05 after 1694 steps, step: 0.25432E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4519855091E-05 after 1695 steps, step: 0.25317E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5863717595E-05 after 1696 steps, step: 0.56925E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5763817760E-05 after 1697 steps, step: 0.31798E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4149284220E-05 after 1698 steps, step: 0.10819E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4199096103E-05 after 1699 steps, step: 0.19183E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6432828647E-05 after 1700 steps, step: 0.26843E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4203613380E-05 after 1701 steps, step: 0.23667E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3765278463E-05 after 1702 steps, step: 0.33956E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5178192306E-05 after 1703 steps, step: 0.24983E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4122967112E-05 after 1704 steps, step: 0.18518E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4476624929E-05 after 1705 steps, step: 0.33481E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6660004807E-05 after 1706 steps, step: 0.27940E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3670391879E-05 after 1707 steps, step: 0.46552E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3190514033E-05 after 1708 steps, step: 0.13969E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3685732523E-05 after 1709 steps, step: 0.22117E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5617728540E-05 after 1710 steps, step: 0.44829E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5440563728E-05 after 1711 steps, step: 0.60893E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2791202780E-05 after 1712 steps, step: 0.69035E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3240356833E-05 after 1713 steps, step: 0.90090E-06 mylbfgs> Energy and RMS force= -1046.325074 0.4153634630E-05 after 1714 steps, step: 0.16137E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6848709135E-05 after 1715 steps, step: 0.47094E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3521366934E-05 after 1716 steps, step: 0.23565E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3371532146E-05 after 1717 steps, step: 0.16717E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3920461873E-05 after 1718 steps, step: 0.24055E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8094869941E-05 after 1719 steps, step: 0.44655E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3549154105E-05 after 1720 steps, step: 0.12653E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2842057776E-05 after 1721 steps, step: 0.11801E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3466975235E-05 after 1722 steps, step: 0.14979E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5314691168E-05 after 1723 steps, step: 0.30474E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4173806247E-05 after 1724 steps, step: 0.43320E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2841564003E-05 after 1725 steps, step: 0.17226E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3708141531E-05 after 1726 steps, step: 0.26990E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4768705202E-05 after 1727 steps, step: 0.22423E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3437792217E-05 after 1728 steps, step: 0.20107E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4163053413E-05 after 1729 steps, step: 0.31512E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3411986011E-05 after 1730 steps, step: 0.13114E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3069394620E-05 after 1731 steps, step: 0.71864E-06 mylbfgs> Energy and RMS force= -1046.325074 0.4789595538E-05 after 1732 steps, step: 0.36567E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4947860564E-05 after 1733 steps, step: 0.26370E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2943943046E-05 after 1734 steps, step: 0.26618E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2262383660E-05 after 1735 steps, step: 0.16630E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2692616833E-05 after 1736 steps, step: 0.20664E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7317436712E-05 after 1737 steps, step: 0.36325E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2394541573E-05 after 1738 steps, step: 0.14360E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1856450838E-05 after 1739 steps, step: 0.48653E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2424587091E-05 after 1740 steps, step: 0.12985E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3047924676E-05 after 1741 steps, step: 0.21309E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7068395540E-05 after 1742 steps, step: 0.53695E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2307155410E-05 after 1743 steps, step: 0.54498E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2197833345E-05 after 1744 steps, step: 0.41459E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2898400036E-05 after 1745 steps, step: 0.14552E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6250555650E-05 after 1746 steps, step: 0.34570E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2750880031E-05 after 1747 steps, step: 0.17549E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2010838387E-05 after 1748 steps, step: 0.13075E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2335577850E-05 after 1749 steps, step: 0.13989E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3291383553E-05 after 1750 steps, step: 0.19194E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3464573939E-05 after 1751 steps, step: 0.29704E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2015090690E-05 after 1752 steps, step: 0.97450E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2204131336E-05 after 1753 steps, step: 0.12763E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2835488264E-05 after 1754 steps, step: 0.12384E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2289865731E-05 after 1755 steps, step: 0.19396E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3363816938E-05 after 1756 steps, step: 0.23877E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2055550907E-05 after 1757 steps, step: 0.15608E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2008705862E-05 after 1758 steps, step: 0.57341E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3311565748E-05 after 1759 steps, step: 0.14131E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3034421483E-05 after 1760 steps, step: 0.16185E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2241799078E-05 after 1761 steps, step: 0.68927E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2473848220E-05 after 1762 steps, step: 0.19919E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3508180588E-05 after 1763 steps, step: 0.17350E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2331481170E-05 after 1764 steps, step: 0.88616E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1902026752E-05 after 1765 steps, step: 0.18994E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2256394560E-05 after 1766 steps, step: 0.84089E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1979063767E-05 after 1767 steps, step: 0.12314E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4332462972E-05 after 1768 steps, step: 0.21078E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1691146904E-05 after 1769 steps, step: 0.54412E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1497533310E-05 after 1770 steps, step: 0.28444E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1890998146E-05 after 1771 steps, step: 0.95804E-06 mylbfgs> Energy and RMS force= -1046.325074 0.4065529456E-05 after 1772 steps, step: 0.18465E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2126666269E-05 after 1773 steps, step: 0.12170E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1595660046E-05 after 1774 steps, step: 0.14783E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1971814847E-05 after 1775 steps, step: 0.12429E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4255828605E-05 after 1776 steps, step: 0.22879E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1842400262E-05 after 1777 steps, step: 0.58355E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1455970322E-05 after 1778 steps, step: 0.38145E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1626159121E-05 after 1779 steps, step: 0.67137E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2506393846E-05 after 1780 steps, step: 0.13003E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1836249312E-05 after 1781 steps, step: 0.17285E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1260665001E-05 after 1782 steps, step: 0.35219E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1615551675E-05 after 1783 steps, step: 0.74092E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2372012510E-05 after 1784 steps, step: 0.10681E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1735125958E-05 after 1785 steps, step: 0.12940E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2487186415E-05 after 1786 steps, step: 0.17234E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1432165976E-05 after 1787 steps, step: 0.60920E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1305487237E-05 after 1788 steps, step: 0.35618E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2024768211E-05 after 1789 steps, step: 0.13851E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2606040102E-05 after 1790 steps, step: 0.13945E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1285101277E-05 after 1791 steps, step: 0.15394E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1052038509E-05 after 1792 steps, step: 0.52446E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1331873976E-05 after 1793 steps, step: 0.88300E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1605041940E-05 after 1794 steps, step: 0.14642E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4746792599E-05 after 1795 steps, step: 0.30591E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1059121868E-05 after 1796 steps, step: 0.91613E-06 mylbfgs> Energy and RMS force= -1046.325074 0.8983720094E-06 after 1797 steps, step: 0.19496E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0005701545 mylbfgs> Final energy is -1046.3250735723402 Minus side of path: 1798 steps. Energy= -1046.325074 time= 96.88 path> number of entries in EofS file= 3510 Frames will be dumped to points.path.xyz with probability 0.5848/ 0.5565 steps on the plus/minus sides Transition state will be frame number 277 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1046.4273291 0.88615 -1045.5411823 0.78389 -1046.3250736 12.134 6.516 14.391 30.991 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.427329146559941 RMS= 0.000000996143226 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 0.4846166314E-04 minpermdist> final energy for structure A= -1046.427329146569491 RMS= 0.000000996142956 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 Known (#1) *NEW* (Placed in 3) align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572340216 RMS= 0.000000898372009 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 6.515526932 minpermdist> final energy for structure A= -1046.325073572332485 RMS= 0.000000898372145 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 addnewmin> distance from MINPERMDIST/NEWMINDIST= 6.515526932 for 1 and 3 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572332485 RMS= 0.000000898372145 minpermdist> initial energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> Initial distance before standard orientation= 90.49555725 minpermdist> final energy for structure A= -1046.325073572337487 RMS= 0.000000898371738 minpermdist> final energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 addnewmin> distance from MINPERMDIST/NEWMINDIST= 90.44014396 for 2 and 3 Unconnected minimum 3 found its way to S set. align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.427329146357124 RMS= 0.000000975785838 minpermdist> initial energy for structure B= -1046.427329146559941 RMS= 0.000000996143226 minpermdist> Initial distance before standard orientation= 0.4846166314E-04 minpermdist> final energy for structure A= -1046.427329146359853 RMS= 0.000000975785829 minpermdist> final energy for structure B= -1046.427329146559941 RMS= 0.000000996143226 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.427329146359853 RMS= 0.000000975785829 minpermdist> initial energy for structure B= -1046.325073572340216 RMS= 0.000000898372009 minpermdist> Initial distance before standard orientation= 6.515526932 minpermdist> final energy for structure A= -1046.427329146356442 RMS= 0.000000975786150 minpermdist> final energy for structure B= -1046.325073572340216 RMS= 0.000000898372009 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572258589 RMS= 0.000000944402187 minpermdist> initial energy for structure B= -1046.325073572340216 RMS= 0.000000898372009 minpermdist> Initial distance before standard orientation= 0.1882136093E-04 minpermdist> final energy for structure A= -1046.325073572257224 RMS= 0.000000944402319 minpermdist> final energy for structure B= -1046.325073572340216 RMS= 0.000000898372009 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572257224 RMS= 0.000000944402319 minpermdist> initial energy for structure B= -1046.427329146559941 RMS= 0.000000996143226 minpermdist> Initial distance before standard orientation= 6.515526690 minpermdist> final energy for structure A= -1046.325073572249948 RMS= 0.000000944402635 minpermdist> final energy for structure B= -1046.427329146559941 RMS= 0.000000996143226 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>> newconnect> initial energy= -1046.325074 RMS force= 0.9444026349E-06 newconnect> ts energy = -1034.396837 RMS force= 0.9785328189E-06 newconnect> final energy = -1037.266615 RMS force= 0.9335982501E-06 newconnect> minimum and transition state coordinates read from file redopoints align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572249948 RMS= 0.000000944402635 minpermdist> initial energy for structure B= -1034.396837349112502 RMS= 0.000000978532819 minpermdist> Initial distance before standard orientation= 44.31068583 minpermdist> final energy for structure A= -1046.325073572251995 RMS= 0.000000944402800 minpermdist> final energy for structure B= -1034.396837349112502 RMS= 0.000000978532819 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614995134887 RMS= 0.000000933598250 minpermdist> initial energy for structure B= -1034.396837349112502 RMS= 0.000000978532819 minpermdist> Initial distance before standard orientation= 30.64197405 minpermdist> final energy for structure A= -1037.266614995134887 RMS= 0.000000933598250 minpermdist> final energy for structure B= -1034.396837349112502 RMS= 0.000000978532819 tryconnect> Initial distances of transition state to minima are : 44.3106858260 30.6419740537 newneb> Number of atoms or variables = 446 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Using 1 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Number of iterations: min, max = 0, 0 KeyMin> RMS convergence criterion is set to 0.01 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 newneb> Setting tangent vector and hence initial eigenvector guess to difference between minima newneb> mean image separation is 0.0000 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" NEB coordinates were saved to binary file "neb.out" Time to go through NEB: 7.9990000000123018E-003 time= 0.01 sec (0.01 sec/iteration) Following 1 images are candidates for TS: 1 Index of first candidate is 2 Image energies are -1046.4273291463569 1.0000000000000000E+100 -1034.1748612992051 bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1034.3968373491 kcal/mol potential> RMS force: .9785328189E-06 |gradient|=.3579344112E-04 D,D2,D3,E+,E-,E,RMS= 1.7201 1.7202 1.7200 -1034.39683650 -1034.39683647 -1034.39683735 1.84 predicted gradient component= -0.1442697339E-04 xmylbfgs> Eigenvalue and RMS= 1.720215514 1.844956713 after 0 steps D,D2,D3,E+,E-,E,RMS= 6.7836 6.7837 6.7836 -1034.39683397 -1034.39683394 -1034.39683735 6.18 predicted gradient component= -0.1444516329E-04 xmylbfgs> Eigenvalue, RMS, % change= 6.783702137 6.181860876 74.64193622 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 0.41386 0.41393 0.41379 -1034.39683716 -1034.39683713 -1034.39683735 0.620 predicted gradient component= -0.1446517217E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4139333240 0.6203305930 1538.839336 after 2 steps, step: 0.0642773619 D,D2,D3,E+,E-,E,RMS= 0.31228 0.31236 0.31219 -1034.39683721 -1034.39683718 -1034.39683735 0.424 predicted gradient component= -0.1449359388E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3123630472 0.4238826474 32.51673902 after 3 steps, step: 0.0060316230 D,D2,D3,E+,E-,E,RMS= 0.18638 0.18645 0.18631 -1034.39683727 -1034.39683724 -1034.39683735 0.264 predicted gradient component= -0.1450143827E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1864509904 0.2640534048 67.53091337 after 4 steps, step: 0.0149855006 D,D2,D3,E+,E-,E,RMS= 0.15102 0.15112 0.15092 -1034.39683729 -1034.39683726 -1034.39683735 0.436 predicted gradient component= -0.1448177045E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1511213718 0.4357361357 23.37830725 after 5 steps, step: 0.0114094306 D,D2,D3,E+,E-,E,RMS= 0.11362 0.11374 0.11351 -1034.39683731 -1034.39683728 -1034.39683735 0.206 predicted gradient component= -0.1450075615E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1137404141 0.2060596058 32.86514992 after 6 steps, step: 0.0060149406 D,D2,D3,E+,E-,E,RMS= 0.90260E-01 0.90347E-01 0.90173E-01 -1034.39683732 -1034.39683729 -1034.39683735 0.178 predicted gradient component= -0.1448950115E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9034729061E-01 0.1783109494 25.89244611 after 7 steps, step: 0.0066362840 D,D2,D3,E+,E-,E,RMS= 0.73921E-01 0.74019E-01 0.73822E-01 -1034.39683733 -1034.39683730 -1034.39683735 0.212 predicted gradient component= -0.1452735887E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7401935819E-01 0.2124817013 22.05900297 after 8 steps, step: 0.0081121215 D,D2,D3,E+,E-,E,RMS= 0.63994E-01 0.64071E-01 0.63917E-01 -1034.39683733 -1034.39683730 -1034.39683735 0.198 predicted gradient component= -0.1451007847E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.6407073291E-01 0.1979285317 15.52756589 after 9 steps, step: 0.0076016188 D,D2,D3,E+,E-,E,RMS= 0.57289E-01 0.57393E-01 0.57184E-01 -1034.39683733 -1034.39683731 -1034.39683735 0.947E-01 predicted gradient component= -0.1451121534E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5739340094E-01 0.9465210062E-01 11.63432009 after 10 steps, step: 0.0015388894 D,D2,D3,E+,E-,E,RMS= 0.52574E-01 0.52645E-01 0.52503E-01 -1034.39683734 -1034.39683731 -1034.39683735 0.827E-01 predicted gradient component= -0.1452235665E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5264534459E-01 0.8266735826E-01 9.018948185 after 11 steps, step: 0.0025394383 D,D2,D3,E+,E-,E,RMS= 0.48530E-01 0.48611E-01 0.48449E-01 -1034.39683734 -1034.39683731 -1034.39683735 0.891E-01 predicted gradient component= -0.1453884124E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4861072536E-01 0.8907252288E-01 8.299853978 after 12 steps, step: 0.0029067255 D,D2,D3,E+,E-,E,RMS= 0.42309E-01 0.42383E-01 0.42234E-01 -1034.39683734 -1034.39683731 -1034.39683735 0.173 predicted gradient component= -0.1450177933E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4238315666E-01 0.1728612563 14.69349902 after 13 steps, step: 0.0088063382 D,D2,D3,E+,E-,E,RMS= 0.35399E-01 0.35496E-01 0.35303E-01 -1034.39683735 -1034.39683732 -1034.39683735 0.953E-01 predicted gradient component= -0.1455089205E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3549604227E-01 0.9525575021E-01 19.40248532 after 14 steps, step: 0.0054822090 D,D2,D3,E+,E-,E,RMS= 0.30863E-01 0.30952E-01 0.30773E-01 -1034.39683735 -1034.39683732 -1034.39683735 0.799E-01 predicted gradient component= -0.1453929599E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3095227169E-01 0.7986309900E-01 14.67992600 after 15 steps, step: 0.0035676454 D,D2,D3,E+,E-,E,RMS= 0.25730E-01 0.25838E-01 0.25621E-01 -1034.39683735 -1034.39683732 -1034.39683735 0.104 predicted gradient component= -0.1456442078E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2583819659E-01 0.1038016183 19.79269368 after 16 steps, step: 0.0072100323 D,D2,D3,E+,E-,E,RMS= 0.23190E-01 0.23308E-01 0.23072E-01 -1034.39683735 -1034.39683732 -1034.39683735 0.140 predicted gradient component= -0.1456771770E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2330814588E-01 0.1398628785 10.85479178 after 17 steps, step: 0.0076022161 D,D2,D3,E+,E-,E,RMS= 0.20255E-01 0.20363E-01 0.20148E-01 -1034.39683735 -1034.39683732 -1034.39683735 0.582E-01 predicted gradient component= -0.1455669008E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2036277936E-01 0.5818970421E-01 14.46446218 after 18 steps, step: 0.0011160785 D,D2,D3,E+,E-,E,RMS= 0.18765E-01 0.18826E-01 0.18703E-01 -1034.39683735 -1034.39683733 -1034.39683735 0.443E-01 predicted gradient component= -0.1457044618E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1882629122E-01 0.4429865198E-01 8.161395789 after 19 steps, step: 0.0014505672 D,D2,D3,E+,E-,E,RMS= 0.17364E-01 0.17447E-01 0.17281E-01 -1034.39683735 -1034.39683733 -1034.39683735 0.510E-01 predicted gradient component= -0.1456794507E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1744732477E-01 0.5103177841E-01 7.903598269 after 20 steps, step: 0.0025318211 D,D2,D3,E+,E-,E,RMS= 0.16867E-01 0.16949E-01 0.16785E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.141 predicted gradient component= -0.1456407972E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1694851036E-01 0.1406603932 2.943116532 after 21 steps, step: 0.0057834799 D,D2,D3,E+,E-,E,RMS= 0.14684E-01 0.14722E-01 0.14645E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.412E-01 predicted gradient component= -0.1460898602E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1472249171E-01 0.4115248484E-01 15.11984989 after 22 steps, step: 0.0009127305 D,D2,D3,E+,E-,E,RMS= 0.13996E-01 0.14098E-01 0.13894E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.328E-01 predicted gradient component= -0.1459011401E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1409810073E-01 0.3284582018E-01 4.428901352 after 23 steps, step: 0.0008323355 D,D2,D3,E+,E-,E,RMS= 0.13066E-01 0.13164E-01 0.12967E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.394E-01 predicted gradient component= -0.1460091426E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1316444934E-01 0.3942954138E-01 7.092217639 after 24 steps, step: 0.0022289530 D,D2,D3,E+,E-,E,RMS= 0.12079E-01 0.12210E-01 0.11948E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.798E-01 predicted gradient component= -0.1460682597E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1220977490E-01 0.7982292426E-01 7.818935608 after 25 steps, step: 0.0037999655 D,D2,D3,E+,E-,E,RMS= 0.11035E-01 0.11182E-01 0.10888E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.353E-01 predicted gradient component= -0.1459045507E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1118166997E-01 0.3529508547E-01 9.194556213 after 26 steps, step: 0.0024771736 D,D2,D3,E+,E-,E,RMS= 0.10640E-01 0.10736E-01 0.10545E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.256E-01 predicted gradient component= -0.1460000476E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1073562526E-01 0.2564422711E-01 4.154808805 after 27 steps, step: 0.0009147664 D,D2,D3,E+,E-,E,RMS= 0.10174E-01 0.10254E-01 0.10093E-01 -1034.39683736 -1034.39683733 -1034.39683735 0.298E-01 predicted gradient component= -0.1458101906E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1025396687E-01 0.2975214154E-01 4.697288338 after 28 steps, step: 0.0015215224 D,D2,D3,E+,E-,E,RMS= 0.97311E-02 0.98521E-02 0.96102E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.664E-01 predicted gradient component= -0.1460125532E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9852065069E-02 0.6635268442E-01 4.079366127 after 29 steps, step: 0.0029480743 D,D2,D3,E+,E-,E,RMS= 0.91959E-02 0.92735E-02 0.91183E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.292E-01 predicted gradient component= -0.1460978183E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9273453055E-02 0.2919341951E-01 6.239445121 after 30 steps, step: 0.0009375003 D,D2,D3,E+,E-,E,RMS= 0.88521E-02 0.89311E-02 0.87731E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.201E-01 predicted gradient component= -0.1460523436E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8931076280E-02 0.2013536718E-01 3.833544405 after 31 steps, step: 0.0011482880 D,D2,D3,E+,E-,E,RMS= 0.86638E-02 0.87054E-02 0.86223E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.214E-01 predicted gradient component= -0.1462888122E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8705387832E-02 0.2138336981E-01 2.592514575 after 32 steps, step: 0.0010756459 D,D2,D3,E+,E-,E,RMS= 0.83755E-02 0.84776E-02 0.82735E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.627E-01 predicted gradient component= -0.1461933152E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8477621450E-02 0.6265252669E-01 2.686677900 after 33 steps, step: 0.0029625379 D,D2,D3,E+,E-,E,RMS= 0.79249E-02 0.80246E-02 0.78252E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.223E-01 predicted gradient component= -0.1462376531E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8024586927E-02 0.2225228910E-01 5.645580596 after 34 steps, step: 0.0010502880 D,D2,D3,E+,E-,E,RMS= 0.77057E-02 0.78150E-02 0.75964E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.179E-01 predicted gradient component= -0.1463513399E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7814952693E-02 0.1794947740E-01 2.682476045 after 35 steps, step: 0.0006862668 D,D2,D3,E+,E-,E,RMS= 0.74842E-02 0.75558E-02 0.74127E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.228E-01 predicted gradient component= -0.1464422894E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7555808671E-02 0.2275428044E-01 3.429732463 after 36 steps, step: 0.0013538278 D,D2,D3,E+,E-,E,RMS= 0.70895E-02 0.71706E-02 0.70084E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.447E-01 predicted gradient component= -0.1463070021E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7170597641E-02 0.4469259194E-01 5.372090982 after 37 steps, step: 0.0025719817 D,D2,D3,E+,E-,E,RMS= 0.65293E-02 0.66591E-02 0.63995E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.308E-01 predicted gradient component= -0.1463411081E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.6659070031E-02 0.3081293095E-01 7.681667381 after 38 steps, step: 0.0030004264 D,D2,D3,E+,E-,E,RMS= 0.61050E-02 0.62249E-02 0.59851E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.224E-01 predicted gradient component= -0.1464127308E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.6224852966E-02 0.2238241470E-01 6.975539296 after 39 steps, step: 0.0025168138 D,D2,D3,E+,E-,E,RMS= 0.58576E-02 0.59083E-02 0.58069E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.286E-01 predicted gradient component= -0.1464604793E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5908306215E-02 0.2858453127E-01 5.357656486 after 40 steps, step: 0.0029140109 D,D2,D3,E+,E-,E,RMS= 0.55425E-02 0.56498E-02 0.54351E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.221E-01 predicted gradient component= -0.1464638899E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5649835370E-02 0.2207412437E-01 4.574838524 after 41 steps, step: 0.0009734371 D,D2,D3,E+,E-,E,RMS= 0.53651E-02 0.54310E-02 0.52992E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.210E-01 predicted gradient component= -0.1466673893E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5431025265E-02 0.2095069655E-01 4.028891305 after 42 steps, step: 0.0006647231 D,D2,D3,E+,E-,E,RMS= 0.51141E-02 0.52165E-02 0.50116E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.391E-01 predicted gradient component= -0.1463479293E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5216547117E-02 0.3913182485E-01 4.111496429 after 43 steps, step: 0.0022052912 D,D2,D3,E+,E-,E,RMS= 0.48740E-02 0.49692E-02 0.47787E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.170E-01 predicted gradient component= -0.1464968591E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4969235019E-02 0.1698784635E-01 4.976864584 after 44 steps, step: 0.0010806930 D,D2,D3,E+,E-,E,RMS= 0.47430E-02 0.48370E-02 0.46490E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.164E-01 predicted gradient component= -0.1463638455E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4837046526E-02 0.1640781927E-01 2.732834840 after 45 steps, step: 0.0006479296 D,D2,D3,E+,E-,E,RMS= 0.45561E-02 0.45888E-02 0.45234E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.297E-01 predicted gradient component= -0.1466059985E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4588841003E-02 0.2965385513E-01 5.408893509 after 46 steps, step: 0.0029080367 D,D2,D3,E+,E-,E,RMS= 0.43465E-02 0.44152E-02 0.42778E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.270E-01 predicted gradient component= -0.1466128197E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4415165844E-02 0.2702757603E-01 3.933604431 after 47 steps, step: 0.0022122313 D,D2,D3,E+,E-,E,RMS= 0.41646E-02 0.42672E-02 0.40620E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.174E-01 predicted gradient component= -0.1465002697E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4267159224E-02 0.1737996690E-01 3.468504733 after 48 steps, step: 0.0004234169 D,D2,D3,E+,E-,E,RMS= 0.39045E-02 0.39762E-02 0.38327E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.153E-01 predicted gradient component= -0.1466003141E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3976191643E-02 0.1525518276E-01 7.317745415 after 49 steps, step: 0.0027400711 D,D2,D3,E+,E-,E,RMS= 0.37962E-02 0.38570E-02 0.37355E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.248E-01 predicted gradient component= -0.1467708444E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3856986495E-02 0.2479266335E-01 3.090629114 after 50 steps, step: 0.0017654513 D,D2,D3,E+,E-,E,RMS= 0.36034E-02 0.36995E-02 0.35074E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.193E-01 predicted gradient component= -0.1468913524E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3699469105E-02 0.1928417141E-01 4.257837695 after 51 steps, step: 0.0017527278 D,D2,D3,E+,E-,E,RMS= 0.33174E-02 0.34574E-02 0.31773E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.269E-01 predicted gradient component= -0.1468538358E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3457417641E-02 0.2687151134E-01 7.000932189 after 52 steps, step: 0.0041944891 D,D2,D3,E+,E-,E,RMS= 0.32742E-02 0.33644E-02 0.31840E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.288E-01 predicted gradient component= -0.1467765287E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3364372700E-02 0.2882517185E-01 2.765595510 after 53 steps, step: 0.0027172730 D,D2,D3,E+,E-,E,RMS= 0.31778E-02 0.32523E-02 0.31033E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.136E-01 predicted gradient component= -0.1469891231E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3252286286E-02 0.1364550972E-01 3.446388314 after 54 steps, step: 0.0010143671 D,D2,D3,E+,E-,E,RMS= 0.30614E-02 0.31583E-02 0.29644E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.111E-01 predicted gradient component= -0.1468265509E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3158300223E-02 0.1108668705E-01 2.975843204 after 55 steps, step: 0.0004409563 D,D2,D3,E+,E-,E,RMS= 0.29340E-02 0.30314E-02 0.28367E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.147E-01 predicted gradient component= -0.1469834388E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3031387181E-02 0.1467079802E-01 4.186632529 after 56 steps, step: 0.0008705295 D,D2,D3,E+,E-,E,RMS= 0.27339E-02 0.28215E-02 0.26464E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.199E-01 predicted gradient component= -0.1468504252E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2821490860E-02 0.1988843968E-01 7.439199071 after 57 steps, step: 0.0019207115 D,D2,D3,E+,E-,E,RMS= 0.27349E-02 0.28356E-02 0.26341E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.477E-01 predicted gradient component= -0.1471414635E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2835591397E-02 0.4767274505E-01 0.4972697348 after 58 steps, step: 0.0038520549 D,D2,D3,E+,E-,E,RMS= 0.24556E-02 0.25567E-02 0.23546E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.126E-01 predicted gradient component= -0.1468845312E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2556710110E-02 0.1256968460E-01 10.90781806 after 59 steps, step: 0.0005969837 D,D2,D3,E+,E-,E,RMS= 0.23874E-02 0.24969E-02 0.22780E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.113E-01 predicted gradient component= -0.1470903044E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2496884943E-02 0.1132864929E-01 2.395992169 after 60 steps, step: 0.0002576590 D,D2,D3,E+,E-,E,RMS= 0.22992E-02 0.23429E-02 0.22555E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.138E-01 predicted gradient component= -0.1467901711E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2342944447E-02 0.1381301687E-01 6.570386064 after 61 steps, step: 0.0017070302 D,D2,D3,E+,E-,E,RMS= 0.23283E-02 0.23701E-02 0.22865E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.467E-01 predicted gradient component= -0.1472221811E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2370132383E-02 0.4668465505E-01 1.147106192 after 62 steps, step: 0.0028111667 D,D2,D3,E+,E-,E,RMS= 0.20732E-02 0.21572E-02 0.19892E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.133E-01 predicted gradient component= -0.1471494215E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2157229021E-02 0.1328875498E-01 9.869298067 after 63 steps, step: 0.0003544815 D,D2,D3,E+,E-,E,RMS= 0.20200E-02 0.21010E-02 0.19390E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.987E-02 predicted gradient component= -0.1470891675E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2100957048E-02 0.9870616632E-02 2.678397100 after 64 steps, step: 0.0005621473 D,D2,D3,E+,E-,E,RMS= 0.19036E-02 0.19969E-02 0.18102E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.115E-01 predicted gradient component= -0.1470732514E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1996921409E-02 0.1146167256E-01 5.209801372 after 65 steps, step: 0.0018425992 D,D2,D3,E+,E-,E,RMS= 0.17735E-02 0.18571E-02 0.16899E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.182E-01 predicted gradient component= -0.1471630640E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1857102949E-02 0.1816268695E-01 7.528848105 after 66 steps, step: 0.0023956414 D,D2,D3,E+,E-,E,RMS= 0.15698E-02 0.16962E-02 0.14434E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.157E-01 predicted gradient component= -0.1470903044E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1696153050E-02 0.1573249446E-01 9.489114147 after 67 steps, step: 0.0042084321 D,D2,D3,E+,E-,E,RMS= 0.14807E-02 0.15624E-02 0.13989E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.128E-01 predicted gradient component= -0.1471005362E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1562381988E-02 0.1281721824E-01 8.561994592 after 68 steps, step: 0.0010513000 D,D2,D3,E+,E-,E,RMS= 0.12556E-02 0.13668E-02 0.11443E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.172E-01 predicted gradient component= -0.1470380084E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1366800159E-02 0.1715897846E-01 14.30946788 after 69 steps, step: 0.0021387153 D,D2,D3,E+,E-,E,RMS= 0.12315E-02 0.13218E-02 0.11412E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.379E-01 predicted gradient component= -0.1473426892E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1321758764E-02 0.3789365053E-01 3.407686464 after 70 steps, step: 0.0026208001 D,D2,D3,E+,E-,E,RMS= 0.10868E-02 0.11730E-02 0.10007E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.152E-01 predicted gradient component= -0.1472938038E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1173020819E-02 0.1523049980E-01 12.67990664 after 71 steps, step: 0.0002096333 D,D2,D3,E+,E-,E,RMS= 0.98134E-03 0.10764E-02 0.88627E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.108E-01 predicted gradient component= -0.1472108124E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1076423897E-02 0.1084516568E-01 8.973873880 after 72 steps, step: 0.0005003276 D,D2,D3,E+,E-,E,RMS= 0.89904E-03 0.98124E-03 0.81683E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.140E-01 predicted gradient component= -0.1472676558E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9812406063E-03 0.1399718038E-01 9.700300784 after 73 steps, step: 0.0011608961 D,D2,D3,E+,E-,E,RMS= 0.73760E-03 0.83847E-03 0.63673E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.204E-01 predicted gradient component= -0.1471744326E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8384654682E-03 0.2038165840E-01 17.02814768 after 74 steps, step: 0.0020613645 D,D2,D3,E+,E-,E,RMS= 0.67030E-03 0.72910E-03 0.61149E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.263E-01 predicted gradient component= -0.1474359124E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7291038760E-03 0.2629566185E-01 14.99945286 after 75 steps, step: 0.0036593690 D,D2,D3,E+,E-,E,RMS= 0.48431E-03 0.60718E-03 0.36143E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.120E-01 predicted gradient component= -0.1473085831E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.6071822550E-03 0.1203384329E-01 20.07990516 after 76 steps, step: 0.0002345752 D,D2,D3,E+,E-,E,RMS= 0.44247E-03 0.52500E-03 0.35994E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.129E-01 predicted gradient component= -0.1474109013E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5250021517E-03 0.1290339790E-01 15.65328884 after 77 steps, step: 0.0004043960 D,D2,D3,E+,E-,E,RMS= 0.31241E-03 0.40946E-03 0.21536E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.150E-01 predicted gradient component= -0.1473290467E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4094589758E-03 0.1503763942E-01 28.21849875 after 78 steps, step: 0.0013503138 D,D2,D3,E+,E-,E,RMS= 0.34925E-03 0.39841E-03 0.30009E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.485E-01 predicted gradient component= -0.1471994437E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3984068926E-03 0.4846283226E-01 2.774069271 after 79 steps, step: 0.0034542597 D,D2,D3,E+,E-,E,RMS= 0.99590E-04 0.16184E-03 0.37335E-04 -1034.39683736 -1034.39683733 -1034.39683735 0.149E-01 predicted gradient component= -0.1474404598E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1618439368E-03 0.1485690069E-01 146.1673266 after 80 steps, step: 0.0007059889 D,D2,D3,E+,E-,E,RMS= -0.48203E-04 0.94396E-04 -0.19080E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.105E-01 predicted gradient component= -0.1474086275E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9439599730E-04 0.1046183410E-01 71.45211817 after 81 steps, step: 0.0006732492 D,D2,D3,E+,E-,E,RMS= -0.90949E-04 -0.15207E-06 -0.18175E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.125E-01 predicted gradient component= -0.1473063094E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1520675980E-06 0.1245867446E-01 62175.02358 after 82 steps, step: 0.0018208496 D,D2,D3,E+,E-,E,RMS= -0.23738E-03 -0.11403E-03 -0.36072E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.200E-01 predicted gradient component= -0.1474006694E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1140320531E-03 0.2001285718E-01 99.86664487 after 83 steps, step: 0.0022835122 D,D2,D3,E+,E-,E,RMS= -0.32787E-03 -0.23159E-03 -0.42415E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.133E-01 predicted gradient component= -0.1472608346E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2315914041E-03 0.1333801554E-01 50.76153472 after 84 steps, step: 0.0028571719 D,D2,D3,E+,E-,E,RMS= -0.40109E-03 -0.31727E-03 -0.48490E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.111E-01 predicted gradient component= -0.1475086719E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3172706244E-03 0.1112605524E-01 27.00509084 after 85 steps, step: 0.0010727911 D,D2,D3,E+,E-,E,RMS= -0.52523E-03 -0.45182E-03 -0.59865E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.154E-01 predicted gradient component= -0.1475973477E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4518196416E-03 0.1535351673E-01 29.77936432 after 86 steps, step: 0.0028044767 D,D2,D3,E+,E-,E,RMS= -0.56662E-03 -0.47922E-03 -0.65401E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.299E-01 predicted gradient component= -0.1476121270E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4792182741E-03 0.2985690881E-01 5.717359701 after 87 steps, step: 0.0019029194 D,D2,D3,E+,E-,E,RMS= -0.63710E-03 -0.56931E-03 -0.70490E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.117E-01 predicted gradient component= -0.1476837497E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5693060182E-03 0.1174513773E-01 15.82413346 after 88 steps, step: 0.0007516496 D,D2,D3,E+,E-,E,RMS= -0.71122E-03 -0.61360E-03 -0.80885E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.755E-02 predicted gradient component= -0.1475052613E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6135963987E-03 0.7549741631E-02 7.218161737 after 89 steps, step: 0.0002323253 D,D2,D3,E+,E-,E,RMS= -0.73942E-03 -0.66229E-03 -0.81655E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.872E-02 predicted gradient component= -0.1477314981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6622869224E-03 0.8722680335E-02 7.351877572 after 90 steps, step: 0.0005968221 D,D2,D3,E+,E-,E,RMS= -0.84947E-03 -0.74269E-03 -0.95624E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.123E-01 predicted gradient component= -0.1475257250E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7426928789E-03 0.1233849633E-01 10.82627272 after 91 steps, step: 0.0011450787 D,D2,D3,E+,E-,E,RMS= -0.79990E-03 -0.73619E-03 -0.86362E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.326E-01 predicted gradient component= -0.1477314981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7361853364E-03 0.3263537850E-01 0.8839543752 after 92 steps, step: 0.0026194714 D,D2,D3,E+,E-,E,RMS= -0.90586E-03 -0.85032E-03 -0.96139E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.926E-02 predicted gradient component= -0.1477576461E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8503186772E-03 0.9261403827E-02 13.42241960 after 93 steps, step: 0.0005995430 D,D2,D3,E+,E-,E,RMS= -0.92223E-03 -0.87546E-03 -0.96900E-03 -1034.39683736 -1034.39683733 -1034.39683735 0.747E-02 predicted gradient component= -0.1476462330E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8754569330E-03 0.7472575151E-02 2.871444026 after 94 steps, step: 0.0001357521 D,D2,D3,E+,E-,E,RMS= -0.10014E-02 -0.92940E-03 -0.10733E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.957E-02 predicted gradient component= -0.1478326794E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9294010461E-03 0.9565927586E-02 5.804180373 after 95 steps, step: 0.0008095313 D,D2,D3,E+,E-,E,RMS= -0.10923E-02 -0.99698E-03 -0.11876E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.150E-01 predicted gradient component= -0.1476541911E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9969840735E-03 0.1504209937E-01 6.778746943 after 96 steps, step: 0.0013786068 D,D2,D3,E+,E-,E,RMS= -0.11851E-02 -0.10675E-02 -0.13027E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.113E-01 predicted gradient component= -0.1478645117E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1067461272E-02 0.1133778785E-01 6.602319015 after 97 steps, step: 0.0018242093 D,D2,D3,E+,E-,E,RMS= -0.12178E-02 -0.11232E-02 -0.13125E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.959E-02 predicted gradient component= -0.1478815648E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1123153787E-02 0.9585203924E-02 4.958583158 after 98 steps, step: 0.0009487878 D,D2,D3,E+,E-,E,RMS= -0.12860E-02 -0.12078E-02 -0.13643E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.139E-01 predicted gradient component= -0.1479781986E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1207761618E-02 0.1391690613E-01 7.005341993 after 99 steps, step: 0.0023647522 D,D2,D3,E+,E-,E,RMS= -0.13056E-02 -0.12584E-02 -0.13528E-02 -1034.39683736 -1034.39683733 -1034.39683735 0.171E-01 predicted gradient component= -0.1480952960E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1258398318E-02 0.1711454436E-01 4.023900803 after 100 steps, step: 0.0016441318 D,D2,D3,E+,E-,E,RMS= -0.13911E-02 -0.13118E-02 -0.14703E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.113E-01 predicted gradient component= -0.1479452294E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1311844718E-02 0.1127818319E-01 4.074140725 after 101 steps, step: 0.0001729316 D,D2,D3,E+,E-,E,RMS= -0.14597E-02 -0.13979E-02 -0.15216E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.873E-02 predicted gradient component= -0.1479213552E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397861106E-02 0.8734259121E-02 6.153428800 after 102 steps, step: 0.0010696573 D,D2,D3,E+,E-,E,RMS= -0.15516E-02 -0.14539E-02 -0.16493E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.126E-01 predicted gradient component= -0.1478190370E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1453933241E-02 0.1255164699E-01 3.856582476 after 103 steps, step: 0.0013472716 D,D2,D3,E+,E-,E,RMS= -0.16494E-02 -0.15676E-02 -0.17311E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.115E-01 predicted gradient component= -0.1480111678E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1567605525E-02 0.1148617018E-01 7.251332225 after 104 steps, step: 0.0031283769 D,D2,D3,E+,E-,E,RMS= -0.16880E-02 -0.16134E-02 -0.17626E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.374E-01 predicted gradient component= -0.1480213996E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1613440589E-02 0.3743523495E-01 2.840827495 after 105 steps, step: 0.0045473721 D,D2,D3,E+,E-,E,RMS= -0.18222E-02 -0.17514E-02 -0.18929E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.990E-02 predicted gradient component= -0.1481976142E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1751408562E-02 0.9903496720E-02 7.877543572 after 106 steps, step: 0.0012761976 D,D2,D3,E+,E-,E,RMS= -0.18913E-02 -0.17832E-02 -0.19994E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.715E-02 predicted gradient component= -0.1481998879E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1783183102E-02 0.7152857912E-02 1.781900045 after 107 steps, step: 0.0001871169 D,D2,D3,E+,E-,E,RMS= -0.19058E-02 -0.18192E-02 -0.19925E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.893E-02 predicted gradient component= -0.1481157597E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1819240967E-02 0.8927347178E-02 1.982027965 after 108 steps, step: 0.0005464058 D,D2,D3,E+,E-,E,RMS= -0.20032E-02 -0.18851E-02 -0.21212E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.194E-01 predicted gradient component= -0.1481726031E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1885123598E-02 0.1942329455E-01 3.494870605 after 109 steps, step: 0.0014757069 D,D2,D3,E+,E-,E,RMS= -0.20191E-02 -0.19726E-02 -0.20655E-02 -1034.39683736 -1034.39683734 -1034.39683735 0.132E-01 predicted gradient component= -0.1483442702E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1972624449E-02 0.1323349306E-01 4.435758233 after 110 steps, step: 0.0018793696 D,D2,D3,E+,E-,E,RMS= -0.21391E-02 -0.20586E-02 -0.22197E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.917E-02 predicted gradient component= -0.1483329015E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2058582127E-02 0.9173577498E-02 4.175576807 after 111 steps, step: 0.0021013160 D,D2,D3,E+,E-,E,RMS= -0.22101E-02 -0.21294E-02 -0.22908E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.135E-01 predicted gradient component= -0.1480941592E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2129393393E-02 0.1345326974E-01 3.325419621 after 112 steps, step: 0.0026021739 D,D2,D3,E+,E-,E,RMS= -0.22642E-02 -0.21610E-02 -0.23674E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.254E-01 predicted gradient component= -0.1485000212E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2160964364E-02 0.2541393612E-01 1.460966761 after 113 steps, step: 0.0027900102 D,D2,D3,E+,E-,E,RMS= -0.23260E-02 -0.22296E-02 -0.24225E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-01 predicted gradient component= -0.1484613676E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2229578729E-02 0.1059078700E-01 3.077458745 after 114 steps, step: 0.0005112657 D,D2,D3,E+,E-,E,RMS= -0.23401E-02 -0.22740E-02 -0.24062E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.729E-02 predicted gradient component= -0.1483761025E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2274037572E-02 0.7285918434E-02 1.955061918 after 115 steps, step: 0.0002262851 D,D2,D3,E+,E-,E,RMS= -0.23883E-02 -0.23160E-02 -0.24607E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.863E-02 predicted gradient component= -0.1485295797E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2315981964E-02 0.8631048284E-02 1.811084570 after 116 steps, step: 0.0009089728 D,D2,D3,E+,E-,E,RMS= -0.25275E-02 -0.24057E-02 -0.26493E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.933E-02 predicted gradient component= -0.1485352641E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2405667269E-02 0.9327704142E-02 3.728084366 after 117 steps, step: 0.0017312250 D,D2,D3,E+,E-,E,RMS= -0.24111E-02 -0.23152E-02 -0.25070E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.461E-01 predicted gradient component= -0.1487978807E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2315162076E-02 0.4607516566E-01 3.909237905 after 118 steps, step: 0.0044786109 D,D2,D3,E+,E-,E,RMS= -0.25930E-02 -0.25116E-02 -0.26743E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.103E-01 predicted gradient component= -0.1487171630E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2511626713E-02 0.1032612053E-01 7.822206854 after 119 steps, step: 0.0012296497 D,D2,D3,E+,E-,E,RMS= -0.26298E-02 -0.25388E-02 -0.27208E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.766E-02 predicted gradient component= -0.1485614121E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2538773980E-02 0.7660846055E-02 1.069306203 after 120 steps, step: 0.0002311320 D,D2,D3,E+,E-,E,RMS= -0.26698E-02 -0.26181E-02 -0.27216E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.895E-02 predicted gradient component= -0.1486773726E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2618090797E-02 0.8954120156E-02 3.029567076 after 121 steps, step: 0.0021538457 D,D2,D3,E+,E-,E,RMS= -0.27444E-02 -0.26656E-02 -0.28232E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.188E-01 predicted gradient component= -0.1487001100E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2665639719E-02 0.1878039193E-01 1.783771519 after 122 steps, step: 0.0026452087 D,D2,D3,E+,E-,E,RMS= -0.28535E-02 -0.27265E-02 -0.29806E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.958E-02 predicted gradient component= -0.1488456292E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2726473469E-02 0.9576078340E-02 2.231224698 after 123 steps, step: 0.0019359880 D,D2,D3,E+,E-,E,RMS= -0.28949E-02 -0.27787E-02 -0.30111E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.741E-02 predicted gradient component= -0.1489365786E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2778742943E-02 0.7408945502E-02 1.881047504 after 124 steps, step: 0.0021355434 D,D2,D3,E+,E-,E,RMS= -0.29236E-02 -0.28212E-02 -0.30259E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.910E-02 predicted gradient component= -0.1489138413E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2821222899E-02 0.9100910202E-02 1.505728443 after 125 steps, step: 0.0018668002 D,D2,D3,E+,E-,E,RMS= -0.29286E-02 -0.28622E-02 -0.29950E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.201E-01 predicted gradient component= -0.1490832346E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2862189189E-02 0.2005240419E-01 1.431292173 after 126 steps, step: 0.0041869059 D,D2,D3,E+,E-,E,RMS= -0.30232E-02 -0.29315E-02 -0.31149E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.864E-02 predicted gradient component= -0.1491559942E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2931463070E-02 0.8635347900E-02 2.363116297 after 127 steps, step: 0.0007085913 D,D2,D3,E+,E-,E,RMS= -0.30764E-02 -0.29796E-02 -0.31731E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.861E-02 predicted gradient component= -0.1490138857E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2979599486E-02 0.8612973956E-02 1.615533107 after 128 steps, step: 0.0005385081 D,D2,D3,E+,E-,E,RMS= -0.31068E-02 -0.30336E-02 -0.31801E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-01 predicted gradient component= -0.1492935553E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3033557193E-02 0.1062960338E-01 1.778694210 after 129 steps, step: 0.0012750342 D,D2,D3,E+,E-,E,RMS= -0.30909E-02 -0.29972E-02 -0.31846E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.416E-01 predicted gradient component= -0.1492639967E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2997187579E-02 0.4158682365E-01 1.213458040 after 130 steps, step: 0.0041118673 D,D2,D3,E+,E-,E,RMS= -0.32560E-02 -0.31553E-02 -0.33567E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.115E-01 predicted gradient component= -0.1492537649E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3155259245E-02 0.1148775979E-01 5.009783787 after 131 steps, step: 0.0002389860 D,D2,D3,E+,E-,E,RMS= -0.33037E-02 -0.31994E-02 -0.34081E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.747E-02 predicted gradient component= -0.1493640411E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3199369896E-02 0.7466941233E-02 1.378729320 after 132 steps, step: 0.0008184276 D,D2,D3,E+,E-,E,RMS= -0.33751E-02 -0.32701E-02 -0.34801E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.997E-02 predicted gradient component= -0.1494515800E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3270130363E-02 0.9971926658E-02 2.163842394 after 133 steps, step: 0.0027078255 D,D2,D3,E+,E-,E,RMS= -0.34297E-02 -0.33409E-02 -0.35185E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.108E-01 predicted gradient component= -0.1493981472E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3340947169E-02 0.1078568944E-01 2.119662551 after 134 steps, step: 0.0025928944 D,D2,D3,E+,E-,E,RMS= -0.34606E-02 -0.33593E-02 -0.35619E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.340E-01 predicted gradient component= -0.1498085567E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3359314290E-02 0.3397531708E-01 0.5467520789 after 135 steps, step: 0.0079078246 D,D2,D3,E+,E-,E,RMS= -0.35998E-02 -0.35050E-02 -0.36946E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.991E-02 predicted gradient component= -0.1495754987E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3504963651E-02 0.9911140884E-02 4.155517014 after 136 steps, step: 0.0004072413 D,D2,D3,E+,E-,E,RMS= -0.36671E-02 -0.35458E-02 -0.37883E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.902E-02 predicted gradient component= -0.1498210622E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3545833868E-02 0.9018449111E-02 1.152626404 after 137 steps, step: 0.0002439633 D,D2,D3,E+,E-,E,RMS= -0.36862E-02 -0.36414E-02 -0.37310E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.994E-02 predicted gradient component= -0.1499279279E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3641377809E-02 0.9936873143E-02 2.623840364 after 138 steps, step: 0.0027747333 D,D2,D3,E+,E-,E,RMS= -0.37135E-02 -0.35839E-02 -0.38431E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.410E-01 predicted gradient component= -0.1500336566E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3583870079E-02 0.4103014287E-01 1.604626525 after 139 steps, step: 0.0039924893 D,D2,D3,E+,E-,E,RMS= -0.38194E-02 -0.37314E-02 -0.39075E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.855E-02 predicted gradient component= -0.1500757207E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3731361593E-02 0.8554311344E-02 3.952753183 after 140 steps, step: 0.0005553618 D,D2,D3,E+,E-,E,RMS= -0.38335E-02 -0.37511E-02 -0.39160E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.594E-02 predicted gradient component= -0.1500905000E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3751075810E-02 0.5935086221E-02 0.5255616755 after 141 steps, step: 0.0007629761 D,D2,D3,E+,E-,E,RMS= -0.38899E-02 -0.37893E-02 -0.39905E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.678E-02 predicted gradient component= -0.1502883151E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3789305595E-02 0.6775536492E-02 1.008886305 after 142 steps, step: 0.0025525219 D,D2,D3,E+,E-,E,RMS= -0.39336E-02 -0.38338E-02 -0.40333E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.107E-01 predicted gradient component= -0.1505395630E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3833804798E-02 0.1068984897E-01 1.160706006 after 143 steps, step: 0.0026349757 D,D2,D3,E+,E-,E,RMS= -0.39699E-02 -0.38976E-02 -0.40423E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.883E-02 predicted gradient component= -0.1503860858E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3897564868E-02 0.8827701244E-02 1.635895039 after 144 steps, step: 0.0049641850 D,D2,D3,E+,E-,E,RMS= -0.40436E-02 -0.39457E-02 -0.41415E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.102E-01 predicted gradient component= -0.1507771685E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3945691220E-02 0.1017415831E-01 1.219719159 after 145 steps, step: 0.0019200415 D,D2,D3,E+,E-,E,RMS= -0.40404E-02 -0.40040E-02 -0.40768E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.932E-02 predicted gradient component= -0.1506236913E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4004047653E-02 0.9320308629E-02 1.457436031 after 146 steps, step: 0.0018487281 D,D2,D3,E+,E-,E,RMS= -0.41514E-02 -0.40510E-02 -0.42518E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.132E-01 predicted gradient component= -0.1508533387E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4051015367E-02 0.1319985604E-01 1.159405980 after 147 steps, step: 0.0014548127 D,D2,D3,E+,E-,E,RMS= -0.41355E-02 -0.41106E-02 -0.41604E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.971E-02 predicted gradient component= -0.1505952696E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4110574640E-02 0.9706489264E-02 1.448928133 after 148 steps, step: 0.0008034404 D,D2,D3,E+,E-,E,RMS= -0.42705E-02 -0.41846E-02 -0.43565E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.104E-01 predicted gradient component= -0.1508215064E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4184608945E-02 0.1044304798E-01 1.769204865 after 149 steps, step: 0.0010915301 D,D2,D3,E+,E-,E,RMS= -0.43365E-02 -0.42410E-02 -0.44319E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.149E-01 predicted gradient component= -0.1506964509E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4241023521E-02 0.1494174289E-01 1.330211361 after 150 steps, step: 0.0009046475 D,D2,D3,E+,E-,E,RMS= -0.44151E-02 -0.42966E-02 -0.45337E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.908E-02 predicted gradient component= -0.1511671144E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4296578377E-02 0.9077671403E-02 1.293002261 after 151 steps, step: 0.0005382578 D,D2,D3,E+,E-,E,RMS= -0.44511E-02 -0.43548E-02 -0.45473E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.830E-02 predicted gradient component= -0.1511432401E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4354815925E-02 0.8303904153E-02 1.337313657 after 152 steps, step: 0.0008086406 D,D2,D3,E+,E-,E,RMS= -0.44502E-02 -0.43789E-02 -0.45214E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.116E-01 predicted gradient component= -0.1511614300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4378921668E-02 0.1156975623E-01 0.5504949566 after 153 steps, step: 0.0005065564 D,D2,D3,E+,E-,E,RMS= -0.44888E-02 -0.44047E-02 -0.45729E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.847E-02 predicted gradient component= -0.1511330083E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4404682846E-02 0.8471775790E-02 0.5848588690 after 154 steps, step: 0.0001998875 D,D2,D3,E+,E-,E,RMS= -0.45438E-02 -0.44544E-02 -0.46333E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.753E-02 predicted gradient component= -0.1511295977E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4454380538E-02 0.7527313316E-02 1.115703781 after 155 steps, step: 0.0007732038 D,D2,D3,E+,E-,E,RMS= -0.45475E-02 -0.44701E-02 -0.46248E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.116E-01 predicted gradient component= -0.1511580194E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4470109686E-02 0.1164573148E-01 0.3518738558 after 156 steps, step: 0.0004098771 D,D2,D3,E+,E-,E,RMS= -0.45793E-02 -0.44893E-02 -0.46693E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.754E-02 predicted gradient component= -0.1511421033E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4489341387E-02 0.7541091348E-02 0.4283857984 after 157 steps, step: 0.0001248372 D,D2,D3,E+,E-,E,RMS= -0.46430E-02 -0.45281E-02 -0.47579E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.633E-02 predicted gradient component= -0.1511705250E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4528078904E-02 0.6332749393E-02 0.8554956402 after 158 steps, step: 0.0005630475 D,D2,D3,E+,E-,E,RMS= -0.46384E-02 -0.45501E-02 -0.47267E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.679E-02 predicted gradient component= -0.1511921255E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4550143347E-02 0.6791313636E-02 0.4849175288 after 159 steps, step: 0.0004113554 D,D2,D3,E+,E-,E,RMS= -0.46057E-02 -0.45622E-02 -0.46492E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.234E-01 predicted gradient component= -0.1514115411E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4562156317E-02 0.2340709980E-01 0.2633178044 after 160 steps, step: 0.0017852810 D,D2,D3,E+,E-,E,RMS= -0.47148E-02 -0.46274E-02 -0.48022E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.652E-02 predicted gradient component= -0.1513865300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4627402361E-02 0.6516387312E-02 1.409992880 after 161 steps, step: 0.0002731061 D,D2,D3,E+,E-,E,RMS= -0.47357E-02 -0.46401E-02 -0.48314E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.489E-02 predicted gradient component= -0.1516025350E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4640065534E-02 0.4886778309E-02 0.2729093564 after 162 steps, step: 0.0001027782 D,D2,D3,E+,E-,E,RMS= -0.47476E-02 -0.46635E-02 -0.48317E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.592E-02 predicted gradient component= -0.1512933068E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4663474560E-02 0.5923967953E-02 0.5019653603 after 163 steps, step: 0.0003714148 D,D2,D3,E+,E-,E,RMS= -0.47598E-02 -0.46862E-02 -0.48334E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.179E-01 predicted gradient component= -0.1514308678E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4686243771E-02 0.1789193690E-01 0.4858733680 after 164 steps, step: 0.0012827172 D,D2,D3,E+,E-,E,RMS= -0.48190E-02 -0.47233E-02 -0.49146E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.928E-02 predicted gradient component= -0.1514717951E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4723279923E-02 0.9284986865E-02 0.7841193543 after 165 steps, step: 0.0004449677 D,D2,D3,E+,E-,E,RMS= -0.48890E-02 -0.47638E-02 -0.50142E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.645E-02 predicted gradient component= -0.1515718395E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4763789478E-02 0.6447491284E-02 0.8503640914 after 166 steps, step: 0.0013017047 D,D2,D3,E+,E-,E,RMS= -0.48431E-02 -0.47863E-02 -0.48998E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.706E-02 predicted gradient component= -0.1515365966E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4786278389E-02 0.7055777098E-02 0.4698621632 after 167 steps, step: 0.0009810626 D,D2,D3,E+,E-,E,RMS= -0.49199E-02 -0.48395E-02 -0.50004E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.175E-01 predicted gradient component= -0.1518446879E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4839470809E-02 0.1751994870E-01 1.099137105 after 168 steps, step: 0.0023181405 D,D2,D3,E+,E-,E,RMS= -0.49495E-02 -0.48912E-02 -0.50077E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.940E-02 predicted gradient component= -0.1519117632E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4891221176E-02 0.9402133927E-02 1.058025502 after 169 steps, step: 0.0018054654 D,D2,D3,E+,E-,E,RMS= -0.49895E-02 -0.49156E-02 -0.50634E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.661E-02 predicted gradient component= -0.1520595561E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4915602272E-02 0.6611317151E-02 0.4959940822 after 170 steps, step: 0.0002621102 D,D2,D3,E+,E-,E,RMS= -0.50059E-02 -0.49534E-02 -0.50583E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.651E-02 predicted gradient component= -0.1520561455E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4953396501E-02 0.6505531206E-02 0.7629962417 after 171 steps, step: 0.0004362988 D,D2,D3,E+,E-,E,RMS= -0.51004E-02 -0.50055E-02 -0.51954E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.147E-01 predicted gradient component= -0.1521004833E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5005520567E-02 0.1470646274E-01 1.041331564 after 172 steps, step: 0.0015291220 D,D2,D3,E+,E-,E,RMS= -0.51277E-02 -0.50592E-02 -0.51962E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.897E-02 predicted gradient component= -0.1521118520E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5059235483E-02 0.8967809081E-02 1.061720025 after 173 steps, step: 0.0017794005 D,D2,D3,E+,E-,E,RMS= -0.51614E-02 -0.50863E-02 -0.52364E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.650E-02 predicted gradient component= -0.1524381332E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5086328127E-02 0.6498213735E-02 0.5326562353 after 174 steps, step: 0.0009167726 D,D2,D3,E+,E-,E,RMS= -0.51705E-02 -0.51177E-02 -0.52233E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.653E-02 predicted gradient component= -0.1523483206E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5117652771E-02 0.6529670137E-02 0.6120900642 after 175 steps, step: 0.0014727808 D,D2,D3,E+,E-,E,RMS= -0.52346E-02 -0.51376E-02 -0.53316E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.172E-01 predicted gradient component= -0.1526996130E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5137578074E-02 0.1716821985E-01 0.3878345562 after 176 steps, step: 0.0024572458 D,D2,D3,E+,E-,E,RMS= -0.52632E-02 -0.51760E-02 -0.53505E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.557E-02 predicted gradient component= -0.1528940174E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5176019518E-02 0.5565421635E-02 0.7426835213 after 177 steps, step: 0.0004031346 D,D2,D3,E+,E-,E,RMS= -0.52441E-02 -0.51901E-02 -0.52982E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.492E-02 predicted gradient component= -0.1526495907E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5190131236E-02 0.4917776796E-02 0.2718951967 after 178 steps, step: 0.0001513137 D,D2,D3,E+,E-,E,RMS= -0.53133E-02 -0.52111E-02 -0.54155E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.641E-02 predicted gradient component= -0.1526314009E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5211050977E-02 0.6410093410E-02 0.4014495485 after 179 steps, step: 0.0005739334 D,D2,D3,E+,E-,E,RMS= -0.53324E-02 -0.52328E-02 -0.54319E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.201E-01 predicted gradient component= -0.1529303972E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5232821555E-02 0.2013987120E-01 0.4160390022 after 180 steps, step: 0.0020363714 D,D2,D3,E+,E-,E,RMS= -0.53442E-02 -0.52815E-02 -0.54069E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.849E-02 predicted gradient component= -0.1530520422E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5281477852E-02 0.8492807098E-02 0.9212629173 after 181 steps, step: 0.0008094517 D,D2,D3,E+,E-,E,RMS= -0.54165E-02 -0.53110E-02 -0.55220E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.627E-02 predicted gradient component= -0.1528928806E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5311002464E-02 0.6273777234E-02 0.5559140970 after 182 steps, step: 0.0010237155 D,D2,D3,E+,E-,E,RMS= -0.54138E-02 -0.53378E-02 -0.54898E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.718E-02 predicted gradient component= -0.1531680027E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5337758438E-02 0.7184721416E-02 0.5012586295 after 183 steps, step: 0.0013803031 D,D2,D3,E+,E-,E,RMS= -0.54997E-02 -0.53877E-02 -0.56117E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.957E-02 predicted gradient component= -0.1531907401E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5387695155E-02 0.9574705819E-02 0.9268660309 after 184 steps, step: 0.0022608388 D,D2,D3,E+,E-,E,RMS= -0.55161E-02 -0.54154E-02 -0.56168E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.166E-01 predicted gradient component= -0.1535636329E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5415413199E-02 0.1663881248E-01 0.5118361781 after 185 steps, step: 0.0045674868 D,D2,D3,E+,E-,E,RMS= -0.55325E-02 -0.54612E-02 -0.56037E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.661E-02 predicted gradient component= -0.1537375738E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5461214626E-02 0.6608858118E-02 0.8386674085 after 186 steps, step: 0.0003371769 D,D2,D3,E+,E-,E,RMS= -0.55770E-02 -0.54790E-02 -0.56750E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.647E-02 predicted gradient component= -0.1536557193E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5479013467E-02 0.6470372969E-02 0.3248548578 after 187 steps, step: 0.0003154946 D,D2,D3,E+,E-,E,RMS= -0.56020E-02 -0.55255E-02 -0.56785E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.888E-02 predicted gradient component= -0.1536977834E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5525529205E-02 0.8878233264E-02 0.8418331773 after 188 steps, step: 0.0011897474 D,D2,D3,E+,E-,E,RMS= -0.56011E-02 -0.55143E-02 -0.56879E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.263E-01 predicted gradient component= -0.1539524419E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5514340629E-02 0.2632180332E-01 0.2028996137 after 189 steps, step: 0.0040908787 D,D2,D3,E+,E-,E,RMS= -0.56471E-02 -0.55892E-02 -0.57049E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.644E-02 predicted gradient component= -0.1538592187E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5589225395E-02 0.6441708207E-02 1.339805791 after 190 steps, step: 0.0002612216 D,D2,D3,E+,E-,E,RMS= -0.56662E-02 -0.56024E-02 -0.57299E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.506E-02 predicted gradient component= -0.1541036454E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5602416013E-02 0.5055545982E-02 0.2354451759 after 191 steps, step: 0.0007663085 D,D2,D3,E+,E-,E,RMS= -0.56825E-02 -0.56256E-02 -0.57395E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.587E-02 predicted gradient component= -0.1538523975E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5625585888E-02 0.5869312175E-02 0.4118659816 after 192 steps, step: 0.0021572612 D,D2,D3,E+,E-,E,RMS= -0.57348E-02 -0.56337E-02 -0.58360E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.195E-01 predicted gradient component= -0.1543503458E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5633656716E-02 0.1949174471E-01 0.1432609253 after 193 steps, step: 0.0029887415 D,D2,D3,E+,E-,E,RMS= -0.57498E-02 -0.56735E-02 -0.58261E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.724E-02 predicted gradient component= -0.1545379291E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5673530208E-02 0.7240084094E-02 0.7027986091 after 194 steps, step: 0.0006057241 D,D2,D3,E+,E-,E,RMS= -0.58030E-02 -0.57015E-02 -0.59046E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.473E-02 predicted gradient component= -0.1541980055E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5701453170E-02 0.4725008012E-02 0.4897516716 after 195 steps, step: 0.0008202764 D,D2,D3,E+,E-,E,RMS= -0.58080E-02 -0.57315E-02 -0.58846E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.809E-02 predicted gradient component= -0.1544412953E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5731515736E-02 0.8088200494E-02 0.5245133644 after 196 steps, step: 0.0012800308 D,D2,D3,E+,E-,E,RMS= -0.58258E-02 -0.57708E-02 -0.58808E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.100E-01 predicted gradient component= -0.1546209205E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5770765648E-02 0.1000093668E-01 0.6801508491 after 197 steps, step: 0.0016373427 D,D2,D3,E+,E-,E,RMS= -0.58112E-02 -0.57410E-02 -0.58814E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.328E-01 predicted gradient component= -0.1552211870E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5741008150E-02 0.3283560398E-01 0.5183322624 after 198 steps, step: 0.0049738201 D,D2,D3,E+,E-,E,RMS= -0.59235E-02 -0.58519E-02 -0.59952E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.643E-02 predicted gradient component= -0.1549517492E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5851875192E-02 0.6432928073E-02 1.894555818 after 199 steps, step: 0.0007670567 D,D2,D3,E+,E-,E,RMS= -0.59617E-02 -0.58658E-02 -0.60577E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.511E-02 predicted gradient component= -0.1548471573E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5865784758E-02 0.5107373742E-02 0.2371305274 after 200 steps, step: 0.0001503041 D,D2,D3,E+,E-,E,RMS= -0.59836E-02 -0.58949E-02 -0.60723E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.584E-02 predicted gradient component= -0.1547994088E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5894880881E-02 0.5837362944E-02 0.4935828806 after 201 steps, step: 0.0006153640 D,D2,D3,E+,E-,E,RMS= -0.59963E-02 -0.59148E-02 -0.60778E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.189E-01 predicted gradient component= -0.1549904027E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5914755739E-02 0.1892890062E-01 0.3360216096 after 202 steps, step: 0.0020764493 D,D2,D3,E+,E-,E,RMS= -0.60213E-02 -0.59554E-02 -0.60872E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.849E-02 predicted gradient component= -0.1552893991E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5955449204E-02 0.8488265360E-02 0.6832979957 after 203 steps, step: 0.0007502633 D,D2,D3,E+,E-,E,RMS= -0.60727E-02 -0.59823E-02 -0.61631E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.526E-02 predicted gradient component= -0.1552882622E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5982329507E-02 0.5263566674E-02 0.4493283600 after 204 steps, step: 0.0013249456 D,D2,D3,E+,E-,E,RMS= -0.61059E-02 -0.60000E-02 -0.62118E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.602E-02 predicted gradient component= -0.1550915840E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5999972037E-02 0.6017743695E-02 0.2940435443 after 205 steps, step: 0.0013066231 D,D2,D3,E+,E-,E,RMS= -0.61204E-02 -0.60366E-02 -0.62043E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.947E-02 predicted gradient component= -0.1553962647E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6036633577E-02 0.9468762065E-02 0.6073176295 after 206 steps, step: 0.0020560765 D,D2,D3,E+,E-,E,RMS= -0.61236E-02 -0.60611E-02 -0.61862E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.115E-01 predicted gradient component= -0.1557589258E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6061092244E-02 0.1151460186E-01 0.4035356240 after 207 steps, step: 0.0035705988 D,D2,D3,E+,E-,E,RMS= -0.61887E-02 -0.60887E-02 -0.62887E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.543E-02 predicted gradient component= -0.1555417839E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6088654497E-02 0.5428923604E-02 0.4526821653 after 208 steps, step: 0.0004277769 D,D2,D3,E+,E-,E,RMS= -0.61800E-02 -0.61082E-02 -0.62518E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.651E-02 predicted gradient component= -0.1552223239E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6108212384E-02 0.6512969481E-02 0.3201900391 after 209 steps, step: 0.0003564178 D,D2,D3,E+,E-,E,RMS= -0.61918E-02 -0.61483E-02 -0.62354E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.882E-02 predicted gradient component= -0.1555190465E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6148326323E-02 0.8819784358E-02 0.6524367251 after 210 steps, step: 0.0007099944 D,D2,D3,E+,E-,E,RMS= -0.62455E-02 -0.61645E-02 -0.63265E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.265E-01 predicted gradient component= -0.1557259566E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6164456441E-02 0.2648149228E-01 0.2616632640 after 211 steps, step: 0.0025071358 D,D2,D3,E+,E-,E,RMS= -0.63492E-02 -0.62433E-02 -0.64551E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.878E-02 predicted gradient component= -0.1559578777E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6243299679E-02 0.8779758917E-02 1.262845638 after 212 steps, step: 0.0009895180 D,D2,D3,E+,E-,E,RMS= -0.63346E-02 -0.62734E-02 -0.63958E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.626E-02 predicted gradient component= -0.1556247753E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6273424031E-02 0.6262706839E-02 0.4801899605 after 213 steps, step: 0.0011831806 D,D2,D3,E+,E-,E,RMS= -0.63487E-02 -0.63079E-02 -0.63895E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.765E-02 predicted gradient component= -0.1557646101E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6307920714E-02 0.7648961851E-02 0.5468788298 after 214 steps, step: 0.0021983535 D,D2,D3,E+,E-,E,RMS= -0.64906E-02 -0.63498E-02 -0.66315E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.139E-01 predicted gradient component= -0.1560806595E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6349753139E-02 0.1394751913E-01 0.6588039565 after 215 steps, step: 0.0027560088 D,D2,D3,E+,E-,E,RMS= -0.64465E-02 -0.63962E-02 -0.64968E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.811E-02 predicted gradient component= -0.1563466867E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6396182763E-02 0.8113984726E-02 0.7258958250 after 216 steps, step: 0.0028042398 D,D2,D3,E+,E-,E,RMS= -0.65502E-02 -0.64295E-02 -0.66709E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.665E-02 predicted gradient component= -0.1562511898E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6429473682E-02 0.6653190372E-02 0.5177860717 after 217 steps, step: 0.0014740976 D,D2,D3,E+,E-,E,RMS= -0.65293E-02 -0.64638E-02 -0.65947E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.853E-02 predicted gradient component= -0.1563887508E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6463807058E-02 0.8526636422E-02 0.5311633858 after 218 steps, step: 0.0017220745 D,D2,D3,E+,E-,E,RMS= -0.66284E-02 -0.65033E-02 -0.67535E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.102E-01 predicted gradient component= -0.1565297225E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6503278978E-02 0.1021477937E-01 0.6069541142 after 219 steps, step: 0.0012933358 D,D2,D3,E+,E-,E,RMS= -0.66607E-02 -0.65607E-02 -0.67606E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-01 predicted gradient component= -0.1565240382E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6560723111E-02 0.1058525671E-01 0.8755762559 after 220 steps, step: 0.0016692730 D,D2,D3,E+,E-,E,RMS= -0.66475E-02 -0.66005E-02 -0.66945E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.153E-01 predicted gradient component= -0.1564455943E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6600508290E-02 0.1529842278E-01 0.6027593203 after 221 steps, step: 0.0018681701 D,D2,D3,E+,E-,E,RMS= -0.66998E-02 -0.66388E-02 -0.67608E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.674E-02 predicted gradient component= -0.1568787411E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6638775850E-02 0.6740405805E-02 0.5764249413 after 222 steps, step: 0.0002186284 D,D2,D3,E+,E-,E,RMS= -0.67325E-02 -0.66573E-02 -0.68078E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.594E-02 predicted gradient component= -0.1565854291E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6657315862E-02 0.5942859055E-02 0.2784907931 after 223 steps, step: 0.0002699347 D,D2,D3,E+,E-,E,RMS= -0.67548E-02 -0.66818E-02 -0.68279E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.563E-02 predicted gradient component= -0.1565911134E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6681766228E-02 0.5629338444E-02 0.3659266886 after 224 steps, step: 0.0003273698 D,D2,D3,E+,E-,E,RMS= -0.68039E-02 -0.67216E-02 -0.68862E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.121E-01 predicted gradient component= -0.1567252639E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6721629174E-02 0.1206882219E-01 0.5930548294 after 225 steps, step: 0.0011340509 D,D2,D3,E+,E-,E,RMS= -0.68385E-02 -0.67626E-02 -0.69144E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.700E-02 predicted gradient component= -0.1568116659E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6762597159E-02 0.6997703037E-02 0.6058025321 after 226 steps, step: 0.0014012523 D,D2,D3,E+,E-,E,RMS= -0.68521E-02 -0.67909E-02 -0.69134E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.569E-02 predicted gradient component= -0.1568912467E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6790883926E-02 0.5694548476E-02 0.4165402797 after 227 steps, step: 0.0008452117 D,D2,D3,E+,E-,E,RMS= -0.68885E-02 -0.68231E-02 -0.69540E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.838E-02 predicted gradient component= -0.1567411800E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6823065540E-02 0.8383564802E-02 0.4716591752 after 228 steps, step: 0.0017417688 D,D2,D3,E+,E-,E,RMS= -0.69676E-02 -0.68538E-02 -0.70815E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.865E-02 predicted gradient component= -0.1568162133E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6853785522E-02 0.8651449782E-02 0.4482191843 after 229 steps, step: 0.0010371174 D,D2,D3,E+,E-,E,RMS= -0.69758E-02 -0.68873E-02 -0.70644E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.880E-02 predicted gradient component= -0.1570720087E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6887288748E-02 0.8801290507E-02 0.4864501488 after 230 steps, step: 0.0009688519 D,D2,D3,E+,E-,E,RMS= -0.70095E-02 -0.69393E-02 -0.70797E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.139E-01 predicted gradient component= -0.1569981123E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6939285386E-02 0.1391304786E-01 0.7493082420 after 231 steps, step: 0.0027141160 D,D2,D3,E+,E-,E,RMS= -0.70695E-02 -0.69892E-02 -0.71498E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.110E-01 predicted gradient component= -0.1572914243E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6989189691E-02 0.1095428153E-01 0.7140213386 after 232 steps, step: 0.0024874048 D,D2,D3,E+,E-,E,RMS= -0.71163E-02 -0.70305E-02 -0.72022E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.871E-02 predicted gradient component= -0.1575904207E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7030464676E-02 0.8714425200E-02 0.5870875792 after 233 steps, step: 0.0008629375 D,D2,D3,E+,E-,E,RMS= -0.71695E-02 -0.70839E-02 -0.72552E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.149E-01 predicted gradient component= -0.1576734121E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7083935168E-02 0.1493131951E-01 0.7548133971 after 234 steps, step: 0.0042562233 D,D2,D3,E+,E-,E,RMS= -0.71982E-02 -0.71208E-02 -0.72756E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.108E-01 predicted gradient component= -0.1576427167E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7120756650E-02 0.1083844306E-01 0.5171006982 after 235 steps, step: 0.0001970041 D,D2,D3,E+,E-,E,RMS= -0.72314E-02 -0.71369E-02 -0.73258E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.677E-02 predicted gradient component= -0.1576870545E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7136937443E-02 0.6768100443E-02 0.2267189934 after 236 steps, step: 0.0002955349 D,D2,D3,E+,E-,E,RMS= -0.72464E-02 -0.71672E-02 -0.73256E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.442E-02 predicted gradient component= -0.1576677278E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7167165588E-02 0.4418306227E-02 0.4217587043 after 237 steps, step: 0.0003558382 D,D2,D3,E+,E-,E,RMS= -0.72887E-02 -0.71976E-02 -0.73798E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.753E-02 predicted gradient component= -0.1575745046E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7197609355E-02 0.7531627923E-02 0.4229705444 after 238 steps, step: 0.0013539868 D,D2,D3,E+,E-,E,RMS= -0.73369E-02 -0.72315E-02 -0.74423E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.133E-01 predicted gradient component= -0.1577006969E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7231475856E-02 0.1332855413E-01 0.4683207366 after 239 steps, step: 0.0021965450 D,D2,D3,E+,E-,E,RMS= -0.73815E-02 -0.72700E-02 -0.74930E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.700E-02 predicted gradient component= -0.1578644060E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7269952556E-02 0.6998210458E-02 0.5292565407 after 240 steps, step: 0.0020134885 D,D2,D3,E+,E-,E,RMS= -0.74115E-02 -0.72995E-02 -0.75234E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.583E-02 predicted gradient component= -0.1581861397E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7299542236E-02 0.5827476902E-02 0.4053635011 after 241 steps, step: 0.0013280102 D,D2,D3,E+,E-,E,RMS= -0.73765E-02 -0.73227E-02 -0.74302E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.119E-01 predicted gradient component= -0.1580974640E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7322745384E-02 0.1191611700E-01 0.3168640591 after 242 steps, step: 0.0019285950 D,D2,D3,E+,E-,E,RMS= -0.74479E-02 -0.73489E-02 -0.75468E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.592E-02 predicted gradient component= -0.1583350695E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7348899257E-02 0.5922670237E-02 0.3558883045 after 243 steps, step: 0.0007295204 D,D2,D3,E+,E-,E,RMS= -0.74779E-02 -0.73701E-02 -0.75856E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.661E-02 predicted gradient component= -0.1580633580E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7370086236E-02 0.6606984286E-02 0.2874726077 after 244 steps, step: 0.0004686934 D,D2,D3,E+,E-,E,RMS= -0.75447E-02 -0.74054E-02 -0.76840E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.814E-02 predicted gradient component= -0.1583180165E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7405396859E-02 0.8140546879E-02 0.4768228363 after 245 steps, step: 0.0012165938 D,D2,D3,E+,E-,E,RMS= -0.74469E-02 -0.73911E-02 -0.75028E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.243E-01 predicted gradient component= -0.1583680387E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7391112977E-02 0.2432820121E-01 0.1932575335 after 246 steps, step: 0.0018663896 D,D2,D3,E+,E-,E,RMS= -0.75424E-02 -0.74434E-02 -0.76415E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.762E-02 predicted gradient component= -0.1584010079E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7443387102E-02 0.7624993982E-02 0.7022894868 after 247 steps, step: 0.0003584842 D,D2,D3,E+,E-,E,RMS= -0.74979E-02 -0.74601E-02 -0.75356E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.487E-02 predicted gradient component= -0.1584578513E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7460104718E-02 0.4865372778E-02 0.2240935898 after 248 steps, step: 0.0002271767 D,D2,D3,E+,E-,E,RMS= -0.76388E-02 -0.74964E-02 -0.77813E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.789E-02 predicted gradient component= -0.1583373432E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7496436074E-02 0.7890153816E-02 0.4846483778 after 249 steps, step: 0.0011425507 D,D2,D3,E+,E-,E,RMS= -0.76361E-02 -0.75287E-02 -0.77435E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.860E-02 predicted gradient component= -0.1586704457E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7528743687E-02 0.8595407610E-02 0.4291235576 after 250 steps, step: 0.0014314006 D,D2,D3,E+,E-,E,RMS= -0.75961E-02 -0.75367E-02 -0.76555E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.284E-01 predicted gradient component= -0.1586511189E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7536699666E-02 0.2842628782E-01 0.1055631705 after 251 steps, step: 0.0038851321 D,D2,D3,E+,E-,E,RMS= -0.77466E-02 -0.76188E-02 -0.78744E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.836E-02 predicted gradient component= -0.1587864062E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7618838394E-02 0.8358946912E-02 1.078100411 after 252 steps, step: 0.0006754850 D,D2,D3,E+,E-,E,RMS= -0.77480E-02 -0.76411E-02 -0.78549E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.523E-02 predicted gradient component= -0.1587750376E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7641094758E-02 0.5233211248E-02 0.2912719297 after 253 steps, step: 0.0003032452 D,D2,D3,E+,E-,E,RMS= -0.77453E-02 -0.76658E-02 -0.78247E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.694E-02 predicted gradient component= -0.1588455234E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7665779067E-02 0.6942162750E-02 0.3220065299 after 254 steps, step: 0.0009746278 D,D2,D3,E+,E-,E,RMS= -0.78212E-02 -0.77041E-02 -0.79383E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-01 predicted gradient component= -0.1586886356E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7704137634E-02 0.1115082270E-01 0.4978956519 after 255 steps, step: 0.0015571419 D,D2,D3,E+,E-,E,RMS= -0.78253E-02 -0.77565E-02 -0.78941E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.970E-02 predicted gradient component= -0.1589398835E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7756510980E-02 0.9701932472E-02 0.6752178515 after 256 steps, step: 0.0028177209 D,D2,D3,E+,E-,E,RMS= -0.79008E-02 -0.78007E-02 -0.80009E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.939E-02 predicted gradient component= -0.1590228749E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7800665381E-02 0.9388374067E-02 0.5660337786 after 257 steps, step: 0.0019139624 D,D2,D3,E+,E-,E,RMS= -0.79444E-02 -0.78501E-02 -0.80388E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.835E-02 predicted gradient component= -0.1594787591E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7850090554E-02 0.8352367855E-02 0.6296127710 after 258 steps, step: 0.0019380248 D,D2,D3,E+,E-,E,RMS= -0.79554E-02 -0.78853E-02 -0.80254E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.141E-01 predicted gradient component= -0.1594696641E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7885291294E-02 0.1405473342E-01 0.4464101439 after 259 steps, step: 0.0023484800 D,D2,D3,E+,E-,E,RMS= -0.80026E-02 -0.79277E-02 -0.80776E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.783E-02 predicted gradient component= -0.1591411092E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7927689536E-02 0.7833601411E-02 0.5348120897 after 260 steps, step: 0.0003255365 D,D2,D3,E+,E-,E,RMS= -0.80709E-02 -0.79598E-02 -0.81819E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.662E-02 predicted gradient component= -0.1593616616E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7959790087E-02 0.6623495030E-02 0.4032838796 after 261 steps, step: 0.0003600600 D,D2,D3,E+,E-,E,RMS= -0.80981E-02 -0.79857E-02 -0.82106E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.868E-02 predicted gradient component= -0.1591979526E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7985664685E-02 0.8683289506E-02 0.3240130813 after 262 steps, step: 0.0005754979 D,D2,D3,E+,E-,E,RMS= -0.81286E-02 -0.80155E-02 -0.82417E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.597E-02 predicted gradient component= -0.1593025445E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8015484076E-02 0.5973199859E-02 0.3720223310 after 263 steps, step: 0.0010779481 D,D2,D3,E+,E-,E,RMS= -0.81282E-02 -0.80493E-02 -0.82070E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.751E-02 predicted gradient component= -0.1595901722E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8049279277E-02 0.7514606685E-02 0.4198537583 after 264 steps, step: 0.0012997717 D,D2,D3,E+,E-,E,RMS= -0.81304E-02 -0.80811E-02 -0.81798E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-01 predicted gradient component= -0.1595572030E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8081061810E-02 0.1495819322E-01 0.3932964998 after 265 steps, step: 0.0031640481 D,D2,D3,E+,E-,E,RMS= -0.81855E-02 -0.81240E-02 -0.82469E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.786E-02 predicted gradient component= -0.1598152721E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8124040004E-02 0.7863397263E-02 0.5290248860 after 266 steps, step: 0.0009153920 D,D2,D3,E+,E-,E,RMS= -0.82309E-02 -0.81549E-02 -0.83070E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.755E-02 predicted gradient component= -0.1597766186E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8154865850E-02 0.7552093146E-02 0.3780055651 after 267 steps, step: 0.0007763212 D,D2,D3,E+,E-,E,RMS= -0.82714E-02 -0.82046E-02 -0.83382E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.107E-01 predicted gradient component= -0.1604121280E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8204582590E-02 0.1065931065E-01 0.6059630539 after 268 steps, step: 0.0027120976 D,D2,D3,E+,E-,E,RMS= -0.83278E-02 -0.82089E-02 -0.84467E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.232E-01 predicted gradient component= -0.1600778887E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8208918090E-02 0.2315172594E-01 0.5281451434E-01 after 269 steps, step: 0.0041627605 D,D2,D3,E+,E-,E,RMS= -0.83492E-02 -0.82629E-02 -0.84354E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.799E-02 predicted gradient component= -0.1601279109E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8262935925E-02 0.7991806993E-02 0.6537365826 after 270 steps, step: 0.0007035471 D,D2,D3,E+,E-,E,RMS= -0.83951E-02 -0.82894E-02 -0.85008E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.560E-02 predicted gradient component= -0.1602825250E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8289355222E-02 0.5598280727E-02 0.3187135341 after 271 steps, step: 0.0007238216 D,D2,D3,E+,E-,E,RMS= -0.84460E-02 -0.83310E-02 -0.85610E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.853E-02 predicted gradient component= -0.1602211341E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8331043133E-02 0.8525771524E-02 0.5003924502 after 272 steps, step: 0.0026300837 D,D2,D3,E+,E-,E,RMS= -0.84492E-02 -0.83799E-02 -0.85185E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.943E-02 predicted gradient component= -0.1604496447E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8379899789E-02 0.9430719852E-02 0.5830219673 after 273 steps, step: 0.0034132912 D,D2,D3,E+,E-,E,RMS= -0.83573E-02 -0.82856E-02 -0.84291E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.425E-01 predicted gradient component= -0.1611090283E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8285551581E-02 0.4249618905E-01 1.138707635 after 274 steps, step: 0.0110779322 D,D2,D3,E+,E-,E,RMS= -0.85856E-02 -0.84755E-02 -0.86957E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.737E-02 predicted gradient component= -0.1609384981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8475521893E-02 0.7367028737E-02 2.241399576 after 275 steps, step: 0.0027897896 D,D2,D3,E+,E-,E,RMS= -0.86011E-02 -0.84969E-02 -0.87053E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.604E-02 predicted gradient component= -0.1609521405E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8496862461E-02 0.6035425633E-02 0.2511582149 after 276 steps, step: 0.0001698555 D,D2,D3,E+,E-,E,RMS= -0.86020E-02 -0.85545E-02 -0.86495E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.828E-02 predicted gradient component= -0.1610703748E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8554511658E-02 0.8277411993E-02 0.6739040180 after 277 steps, step: 0.0028878893 D,D2,D3,E+,E-,E,RMS= -0.86684E-02 -0.85518E-02 -0.87850E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.285E-01 predicted gradient component= -0.1613386758E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8551797096E-02 0.2852606484E-01 0.3174259105E-01 after 278 steps, step: 0.0050792045 D,D2,D3,E+,E-,E,RMS= -0.87571E-02 -0.86259E-02 -0.88882E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.939E-02 predicted gradient component= -0.1612875167E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8625907423E-02 0.9394692655E-02 0.8591597718 after 279 steps, step: 0.0005743900 D,D2,D3,E+,E-,E,RMS= -0.87302E-02 -0.86532E-02 -0.88073E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.598E-02 predicted gradient component= -0.1615001111E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8653173241E-02 0.5979164083E-02 0.3150961779 after 280 steps, step: 0.0016147154 D,D2,D3,E+,E-,E,RMS= -0.88012E-02 -0.86856E-02 -0.89167E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.700E-02 predicted gradient component= -0.1616820100E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8685633777E-02 0.6997535821E-02 0.3737267361 after 281 steps, step: 0.0034601988 D,D2,D3,E+,E-,E,RMS= -0.88121E-02 -0.87285E-02 -0.88957E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.653E-02 predicted gradient component= -0.1615455858E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8728505780E-02 0.6527096977E-02 0.4911723037 after 282 steps, step: 0.0035080825 D,D2,D3,E+,E-,E,RMS= -0.88776E-02 -0.87791E-02 -0.89761E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.210E-01 predicted gradient component= -0.1624209744E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8779061177E-02 0.2104663514E-01 0.5758633632 after 283 steps, step: 0.0084441956 D,D2,D3,E+,E-,E,RMS= -0.89281E-02 -0.88447E-02 -0.90114E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.758E-02 predicted gradient component= -0.1623652679E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8844699565E-02 0.7578880647E-02 0.7421211744 after 284 steps, step: 0.0038742903 D,D2,D3,E+,E-,E,RMS= -0.89613E-02 -0.88715E-02 -0.90510E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.628E-02 predicted gradient component= -0.1624050583E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8871473655E-02 0.6277026451E-02 0.3017998068 after 285 steps, step: 0.0015556676 D,D2,D3,E+,E-,E,RMS= -0.90217E-02 -0.89369E-02 -0.91065E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.125E-01 predicted gradient component= -0.1625198820E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8936937731E-02 0.1251946514E-01 0.7325112671 after 286 steps, step: 0.0015504380 D,D2,D3,E+,E-,E,RMS= -0.90731E-02 -0.89982E-02 -0.91481E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-01 predicted gradient component= -0.1623254775E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8998177164E-02 0.1496504263E-01 0.6805759808 after 287 steps, step: 0.0023283295 D,D2,D3,E+,E-,E,RMS= -0.91113E-02 -0.90519E-02 -0.91707E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.792E-02 predicted gradient component= -0.1624732704E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9051893458E-02 0.7922276554E-02 0.5934260548 after 288 steps, step: 0.0022449079 D,D2,D3,E+,E-,E,RMS= -0.91140E-02 -0.90991E-02 -0.91290E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.690E-02 predicted gradient component= -0.1626142421E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9099057682E-02 0.6903381450E-02 0.5183418576 after 289 steps, step: 0.0047645091 D,D2,D3,E+,E-,E,RMS= -0.92132E-02 -0.91177E-02 -0.93086E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-01 predicted gradient component= -0.1629939561E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9117713222E-02 0.1118758767E-01 0.2046076570 after 290 steps, step: 0.0026257427 D,D2,D3,E+,E-,E,RMS= -0.92255E-02 -0.91433E-02 -0.93076E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.731E-02 predicted gradient component= -0.1629155122E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9143313830E-02 0.7310997668E-02 0.2799926648 after 291 steps, step: 0.0013671684 D,D2,D3,E+,E-,E,RMS= -0.92750E-02 -0.91911E-02 -0.93590E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.631E-02 predicted gradient component= -0.1632622570E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9191068874E-02 0.6308415985E-02 0.5195809573 after 292 steps, step: 0.0028113686 D,D2,D3,E+,E-,E,RMS= -0.93196E-02 -0.92165E-02 -0.94226E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.960E-02 predicted gradient component= -0.1629666713E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9216546727E-02 0.9595447124E-02 0.2764360043 after 293 steps, step: 0.0013182587 D,D2,D3,E+,E-,E,RMS= -0.93987E-02 -0.92545E-02 -0.95430E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.751E-02 predicted gradient component= -0.1633395641E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9254484967E-02 0.7510118993E-02 0.4099443713 after 294 steps, step: 0.0014969197 D,D2,D3,E+,E-,E,RMS= -0.94042E-02 -0.92969E-02 -0.95114E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-01 predicted gradient component= -0.1634327873E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9296937851E-02 0.1055204841E-01 0.4566329772 after 295 steps, step: 0.0012847169 D,D2,D3,E+,E-,E,RMS= -0.94433E-02 -0.93395E-02 -0.95470E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.851E-02 predicted gradient component= -0.1633759439E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9339544523E-02 0.8514850278E-02 0.4561964671 after 296 steps, step: 0.0011725269 D,D2,D3,E+,E-,E,RMS= -0.94769E-02 -0.93679E-02 -0.95859E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.645E-02 predicted gradient component= -0.1630598945E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9367944907E-02 0.6448738104E-02 0.3031655735 after 297 steps, step: 0.0003425108 D,D2,D3,E+,E-,E,RMS= -0.94624E-02 -0.94009E-02 -0.95239E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.103E-01 predicted gradient component= -0.1634680302E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9400875427E-02 0.1030325732E-01 0.3502920568 after 298 steps, step: 0.0006321835 D,D2,D3,E+,E-,E,RMS= -0.94942E-02 -0.94224E-02 -0.95660E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.716E-02 predicted gradient component= -0.1632804469E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9422437925E-02 0.7161356783E-02 0.2288420290 after 299 steps, step: 0.0003166165 D,D2,D3,E+,E-,E,RMS= -0.95451E-02 -0.94370E-02 -0.96533E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.522E-02 predicted gradient component= -0.1636033176E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9437015488E-02 0.5219044955E-02 0.1544721648 after 300 steps, step: 0.0002467090 D,D2,D3,E+,E-,E,RMS= -0.95465E-02 -0.94647E-02 -0.96283E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.560E-02 predicted gradient component= -0.1632224667E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9464703285E-02 0.5602918247E-02 0.2925374107 after 301 steps, step: 0.0010198340 D,D2,D3,E+,E-,E,RMS= -0.95561E-02 -0.94818E-02 -0.96303E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.909E-02 predicted gradient component= -0.1634634827E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9481830153E-02 0.9094844268E-02 0.1806282924 after 302 steps, step: 0.0006923108 D,D2,D3,E+,E-,E,RMS= -0.95847E-02 -0.95005E-02 -0.96689E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.792E-02 predicted gradient component= -0.1632088242E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9500518408E-02 0.7922082044E-02 0.1967077375 after 303 steps, step: 0.0004354850 D,D2,D3,E+,E-,E,RMS= -0.96470E-02 -0.95340E-02 -0.97600E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.156E-01 predicted gradient component= -0.1634987257E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9534035004E-02 0.1558319758E-01 0.3515468086 after 304 steps, step: 0.0027466759 D,D2,D3,E+,E-,E,RMS= -0.96638E-02 -0.95667E-02 -0.97610E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.743E-02 predicted gradient component= -0.1634180080E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9566699112E-02 0.7425615037E-02 0.3414355130 after 305 steps, step: 0.0002510317 D,D2,D3,E+,E-,E,RMS= -0.96697E-02 -0.95779E-02 -0.97616E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.568E-02 predicted gradient component= -0.1635578428E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9577855798E-02 0.5683149319E-02 0.1164841658 after 306 steps, step: 0.0001885473 D,D2,D3,E+,E-,E,RMS= -0.96652E-02 -0.96162E-02 -0.97142E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.724E-02 predicted gradient component= -0.1634441560E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9616236819E-02 0.7242100992E-02 0.3991272483 after 307 steps, step: 0.0006260046 D,D2,D3,E+,E-,E,RMS= -0.97116E-02 -0.96364E-02 -0.97868E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.116E-01 predicted gradient component= -0.1636101388E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9636382272E-02 0.1160272542E-01 0.2090561795 after 308 steps, step: 0.0014081276 D,D2,D3,E+,E-,E,RMS= -0.97371E-02 -0.96565E-02 -0.98176E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.618E-02 predicted gradient component= -0.1634862201E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9656543258E-02 0.6181827382E-02 0.2087805787 after 309 steps, step: 0.0005596584 D,D2,D3,E+,E-,E,RMS= -0.97948E-02 -0.96774E-02 -0.99122E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.520E-02 predicted gradient component= -0.1635203262E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9677360797E-02 0.5198480253E-02 0.2151158705 after 310 steps, step: 0.0013747035 D,D2,D3,E+,E-,E,RMS= -0.97461E-02 -0.96908E-02 -0.98015E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.484E-02 predicted gradient component= -0.1637533842E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9690794546E-02 0.4844216643E-02 0.1386238114 after 311 steps, step: 0.0009288063 D,D2,D3,E+,E-,E,RMS= -0.97652E-02 -0.96602E-02 -0.98703E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.251E-01 predicted gradient component= -0.1636112756E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9660161232E-02 0.2506423828E-01 0.3171097629 after 312 steps, step: 0.0023550337 D,D2,D3,E+,E-,E,RMS= -0.98435E-02 -0.97211E-02 -0.99658E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.508E-02 predicted gradient component= -0.1635089575E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9721076237E-02 0.5084552667E-02 0.6266281995 after 313 steps, step: 0.0006980486 D,D2,D3,E+,E-,E,RMS= -0.98607E-02 -0.97321E-02 -0.99893E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.369E-02 predicted gradient component= -0.1636215075E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9732147765E-02 0.3687044476E-02 0.1137624387 after 314 steps, step: 0.0001789308 D,D2,D3,E+,E-,E,RMS= -0.98730E-02 -0.97633E-02 -0.99827E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.560E-02 predicted gradient component= -0.1636431080E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9763330060E-02 0.5596262735E-02 0.3193817547 after 315 steps, step: 0.0005210803 D,D2,D3,E+,E-,E,RMS= -0.98453E-02 -0.97831E-02 -0.99075E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.879E-02 predicted gradient component= -0.1633850388E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9783082399E-02 0.8793025385E-02 0.2019030203 after 316 steps, step: 0.0004789862 D,D2,D3,E+,E-,E,RMS= -0.98980E-02 -0.98094E-02 -0.99866E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.469E-02 predicted gradient component= -0.1637442892E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9809429092E-02 0.4692004582E-02 0.2685853884 after 317 steps, step: 0.0006918749 D,D2,D3,E+,E-,E,RMS= -0.99317E-02 -0.98290E-02 -0.10034E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.590E-02 predicted gradient component= -0.1638022695E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9829011824E-02 0.5901729804E-02 0.1992339852 after 318 steps, step: 0.0008208822 D,D2,D3,E+,E-,E,RMS= -0.99340E-02 -0.98441E-02 -0.10024E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.731E-02 predicted gradient component= -0.1637522473E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9844105882E-02 0.7312017091E-02 0.1533309152 after 319 steps, step: 0.0010335316 D,D2,D3,E+,E-,E,RMS= -0.99753E-02 -0.98560E-02 -0.10095E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.461E-02 predicted gradient component= -0.1636669822E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9855955221E-02 0.4605574036E-02 0.1202251753 after 320 steps, step: 0.0001889193 D,D2,D3,E+,E-,E,RMS= -0.99681E-02 -0.98711E-02 -0.10065E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.453E-02 predicted gradient component= -0.1638579761E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9871075794E-02 0.4529149665E-02 0.1531805930 after 321 steps, step: 0.0004227213 D,D2,D3,E+,E-,E,RMS= -0.99230E-02 -0.98835E-02 -0.99626E-02 -1034.39683737 -1034.39683734 -1034.39683735 0.570E-02 predicted gradient component= -0.1638545655E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9883499731E-02 0.5701592124E-02 0.1257038222 after 322 steps, step: 0.0005761773 D,D2,D3,E+,E-,E,RMS= -0.99703E-02 -0.98975E-02 -0.10043E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.655E-02 predicted gradient component= -0.1640842129E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9897479968E-02 0.6547965177E-02 0.1412504681 after 323 steps, step: 0.0011542506 D,D2,D3,E+,E-,E,RMS= -0.99726E-02 -0.99123E-02 -0.10033E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.409E-02 predicted gradient component= -0.1637329206E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9912271362E-02 0.4089005957E-02 0.1492230603 after 324 steps, step: 0.0003915478 D,D2,D3,E+,E-,E,RMS= -0.10030E-01 -0.99325E-02 -0.10127E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.509E-02 predicted gradient component= -0.1640603386E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9932472315E-02 0.5087006290E-02 0.2033829213 after 325 steps, step: 0.0010077188 D,D2,D3,E+,E-,E,RMS= -0.10006E-01 -0.99431E-02 -0.10069E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.888E-02 predicted gradient component= -0.1640478331E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9943084710E-02 0.8880799593E-02 0.1067314216 after 326 steps, step: 0.0009586087 D,D2,D3,E+,E-,E,RMS= -0.10040E-01 -0.99565E-02 -0.10123E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.541E-02 predicted gradient component= -0.1640114533E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9956462306E-02 0.5408074103E-02 0.1343609373 after 327 steps, step: 0.0004873110 D,D2,D3,E+,E-,E,RMS= -0.99990E-02 -0.99772E-02 -0.10021E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.439E-02 predicted gradient component= -0.1639693892E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9977221264E-02 0.4394908742E-02 0.2080635150 after 328 steps, step: 0.0012138148 D,D2,D3,E+,E-,E,RMS= -0.10054E-01 -0.99877E-02 -0.10120E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.506E-02 predicted gradient component= -0.1639477887E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9987704577E-02 0.5062306179E-02 0.1049621860 after 329 steps, step: 0.0006503775 D,D2,D3,E+,E-,E,RMS= -0.10062E-01 -0.10003E-01 -0.10120E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.548E-02 predicted gradient component= -0.1640103164E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1000301506E-01 0.5475951053E-02 0.1530586375 after 330 steps, step: 0.0014288535 D,D2,D3,E+,E-,E,RMS= -0.10094E-01 -0.10012E-01 -0.10175E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.601E-02 predicted gradient component= -0.1641330982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1001221175E-01 0.6008020058E-02 0.9185476798E-01 after 331 steps, step: 0.0004833327 D,D2,D3,E+,E-,E,RMS= -0.10093E-01 -0.10020E-01 -0.10166E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.450E-02 predicted gradient component= -0.1640955816E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1002048787E-01 0.4502172425E-02 0.8259201901E-01 after 332 steps, step: 0.0000948078 D,D2,D3,E+,E-,E,RMS= -0.10142E-01 -0.10035E-01 -0.10249E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.481E-02 predicted gradient component= -0.1641581093E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1003467334E-01 0.4813221540E-02 0.1413645533 after 333 steps, step: 0.0004567032 D,D2,D3,E+,E-,E,RMS= -0.10151E-01 -0.10044E-01 -0.10258E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.900E-02 predicted gradient component= -0.1642331426E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1004356358E-01 0.8999642455E-02 0.8851672003E-01 after 334 steps, step: 0.0006714483 D,D2,D3,E+,E-,E,RMS= -0.10123E-01 -0.10055E-01 -0.10190E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.518E-02 predicted gradient component= -0.1642126790E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1005540140E-01 0.5179749635E-02 0.1177260344 after 335 steps, step: 0.0002927145 D,D2,D3,E+,E-,E,RMS= -0.10207E-01 -0.10072E-01 -0.10342E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.424E-02 predicted gradient component= -0.1643502401E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1007244373E-01 0.4242454775E-02 0.1691975914 after 336 steps, step: 0.0009179984 D,D2,D3,E+,E-,E,RMS= -0.10151E-01 -0.10082E-01 -0.10220E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.461E-02 predicted gradient component= -0.1640330538E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1008218419E-01 0.4608773942E-02 0.9661053631E-01 after 337 steps, step: 0.0006014964 D,D2,D3,E+,E-,E,RMS= -0.10187E-01 -0.10103E-01 -0.10271E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.113E-01 predicted gradient component= -0.1643206815E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1010301772E-01 0.1129795384E-01 0.2062109557 after 338 steps, step: 0.0021559160 D,D2,D3,E+,E-,E,RMS= -0.10181E-01 -0.10121E-01 -0.10241E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.652E-02 predicted gradient component= -0.1643672931E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1012073821E-01 0.6519227906E-02 0.1750909198 after 339 steps, step: 0.0015376928 D,D2,D3,E+,E-,E,RMS= -0.10257E-01 -0.10130E-01 -0.10384E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.369E-02 predicted gradient component= -0.1643388714E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1013038656E-01 0.3689540931E-02 0.9524169999E-01 after 340 steps, step: 0.0003351817 D,D2,D3,E+,E-,E,RMS= -0.10207E-01 -0.10142E-01 -0.10272E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.369E-02 predicted gradient component= -0.1646083092E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1014230107E-01 0.3692208946E-02 0.1174734439 after 341 steps, step: 0.0001817520 D,D2,D3,E+,E-,E,RMS= -0.10261E-01 -0.10155E-01 -0.10368E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.693E-02 predicted gradient component= -0.1644434633E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1015501551E-01 0.6927274419E-02 0.1252035323 after 342 steps, step: 0.0009127084 D,D2,D3,E+,E-,E,RMS= -0.10224E-01 -0.10171E-01 -0.10276E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.487E-02 predicted gradient component= -0.1645446446E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1017112806E-01 0.4866723405E-02 0.1584146022 after 343 steps, step: 0.0011523491 D,D2,D3,E+,E-,E,RMS= -0.10242E-01 -0.10190E-01 -0.10294E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.526E-02 predicted gradient component= -0.1645264547E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1018956767E-01 0.5262127881E-02 0.1809655818 after 344 steps, step: 0.0017188973 D,D2,D3,E+,E-,E,RMS= -0.10287E-01 -0.10207E-01 -0.10367E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.862E-02 predicted gradient component= -0.1646378678E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1020738541E-01 0.8620427058E-02 0.1745572961 after 345 steps, step: 0.0031469006 D,D2,D3,E+,E-,E,RMS= -0.10304E-01 -0.10227E-01 -0.10381E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.503E-02 predicted gradient component= -0.1645901193E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1022682240E-01 0.5030582153E-02 0.1900589662 after 346 steps, step: 0.0006476779 D,D2,D3,E+,E-,E,RMS= -0.10355E-01 -0.10244E-01 -0.10466E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.487E-02 predicted gradient component= -0.1648697889E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1024357760E-01 0.4869261528E-02 0.1635678652 after 347 steps, step: 0.0006749387 D,D2,D3,E+,E-,E,RMS= -0.10339E-01 -0.10260E-01 -0.10419E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.606E-02 predicted gradient component= -0.1647867975E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1025976635E-01 0.6063847451E-02 0.1577886587 after 348 steps, step: 0.0012593978 D,D2,D3,E+,E-,E,RMS= -0.10382E-01 -0.10273E-01 -0.10491E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.954E-02 predicted gradient component= -0.1649823389E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1027308123E-01 0.9542953728E-02 0.1296094076 after 349 steps, step: 0.0028277787 D,D2,D3,E+,E-,E,RMS= -0.10366E-01 -0.10290E-01 -0.10442E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.459E-02 predicted gradient component= -0.1649664227E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1028976488E-01 0.4590185663E-02 0.1621383274 after 350 steps, step: 0.0003076277 D,D2,D3,E+,E-,E,RMS= -0.10356E-01 -0.10304E-01 -0.10407E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.493E-02 predicted gradient component= -0.1651972070E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1030395855E-01 0.4925493950E-02 0.1377496142 after 351 steps, step: 0.0008798746 D,D2,D3,E+,E-,E,RMS= -0.10409E-01 -0.10321E-01 -0.10497E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.581E-02 predicted gradient component= -0.1651380899E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1032133835E-01 0.5807106266E-02 0.1683871115 after 352 steps, step: 0.0017553473 D,D2,D3,E+,E-,E,RMS= -0.10372E-01 -0.10299E-01 -0.10445E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.246E-01 predicted gradient component= -0.1658406745E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1029898223E-01 0.2464259640E-01 0.2170711645 after 353 steps, step: 0.0045165394 D,D2,D3,E+,E-,E,RMS= -0.10474E-01 -0.10357E-01 -0.10591E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.502E-02 predicted gradient component= -0.1655803317E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1035689555E-01 0.5017248642E-02 0.5591764925 after 354 steps, step: 0.0002538830 D,D2,D3,E+,E-,E,RMS= -0.10496E-01 -0.10365E-01 -0.10628E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.357E-02 predicted gradient component= -0.1654996140E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1036532489E-01 0.3568177685E-02 0.8132241512E-01 after 355 steps, step: 0.0003171560 D,D2,D3,E+,E-,E,RMS= -0.10515E-01 -0.10382E-01 -0.10647E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.455E-02 predicted gradient component= -0.1655564574E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1038185451E-01 0.4547936174E-02 0.1592164414 after 356 steps, step: 0.0015392585 D,D2,D3,E+,E-,E,RMS= -0.10490E-01 -0.10397E-01 -0.10583E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.869E-02 predicted gradient component= -0.1656894710E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1039709416E-01 0.8694762510E-02 0.1465761197 after 357 steps, step: 0.0019195182 D,D2,D3,E+,E-,E,RMS= -0.10516E-01 -0.10416E-01 -0.10617E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.518E-02 predicted gradient component= -0.1657656412E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1041569353E-01 0.5180143629E-02 0.1785706196 after 358 steps, step: 0.0019008153 D,D2,D3,E+,E-,E,RMS= -0.10560E-01 -0.10433E-01 -0.10688E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.442E-02 predicted gradient component= -0.1657929261E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1043264383E-01 0.4422193468E-02 0.1624736344 after 359 steps, step: 0.0016285265 D,D2,D3,E+,E-,E,RMS= -0.10505E-01 -0.10451E-01 -0.10558E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.715E-02 predicted gradient component= -0.1659566351E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1045084586E-01 0.7154713295E-02 0.1741680818 after 360 steps, step: 0.0023306890 D,D2,D3,E+,E-,E,RMS= -0.10584E-01 -0.10468E-01 -0.10699E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.661E-02 predicted gradient component= -0.1661067017E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1046813907E-01 0.6614520234E-02 0.1651984427 after 361 steps, step: 0.0017144098 D,D2,D3,E+,E-,E,RMS= -0.10567E-01 -0.10482E-01 -0.10653E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.485E-02 predicted gradient component= -0.1664329830E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1048219660E-01 0.4845318879E-02 0.1341086262 after 362 steps, step: 0.0005504024 D,D2,D3,E+,E-,E,RMS= -0.10606E-01 -0.10496E-01 -0.10715E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.676E-02 predicted gradient component= -0.1659509508E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1049628242E-01 0.6757160118E-02 0.1341981651 after 363 steps, step: 0.0008909170 D,D2,D3,E+,E-,E,RMS= -0.10586E-01 -0.10508E-01 -0.10664E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.553E-02 predicted gradient component= -0.1660941962E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1050754085E-01 0.5530497684E-02 0.1071462647 after 364 steps, step: 0.0003540848 D,D2,D3,E+,E-,E,RMS= -0.10625E-01 -0.10519E-01 -0.10732E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.571E-02 predicted gradient component= -0.1662237992E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1051854053E-01 0.5711372988E-02 0.1045741489 after 365 steps, step: 0.0002575082 D,D2,D3,E+,E-,E,RMS= -0.10686E-01 -0.10550E-01 -0.10821E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.852E-02 predicted gradient component= -0.1662476734E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1055008623E-01 0.8519492630E-02 0.2990089099 after 366 steps, step: 0.0014178544 D,D2,D3,E+,E-,E,RMS= -0.10595E-01 -0.10549E-01 -0.10641E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.181E-01 predicted gradient component= -0.1665171112E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1054942300E-01 0.1814021484E-01 0.6286838736E-02 after 367 steps, step: 0.0021660652 D,D2,D3,E+,E-,E,RMS= -0.10654E-01 -0.10584E-01 -0.10724E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.629E-02 predicted gradient component= -0.1661885562E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1058350441E-01 0.6286711206E-02 0.3220238532 after 368 steps, step: 0.0004215417 D,D2,D3,E+,E-,E,RMS= -0.10675E-01 -0.10599E-01 -0.10750E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.406E-02 predicted gradient component= -0.1664864158E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1059924393E-01 0.4059538398E-02 0.1484966421 after 369 steps, step: 0.0003990184 D,D2,D3,E+,E-,E,RMS= -0.10712E-01 -0.10623E-01 -0.10801E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.556E-02 predicted gradient component= -0.1664909632E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1062316467E-01 0.5555667027E-02 0.2251752327 after 370 steps, step: 0.0015001141 D,D2,D3,E+,E-,E,RMS= -0.10732E-01 -0.10643E-01 -0.10820E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.578E-02 predicted gradient component= -0.1665671334E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1064311406E-01 0.5780196050E-02 0.1874394740 after 371 steps, step: 0.0016056524 D,D2,D3,E+,E-,E,RMS= -0.10723E-01 -0.10629E-01 -0.10818E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.187E-01 predicted gradient component= -0.1667694960E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1062864460E-01 0.1873616007E-01 0.1361364968 after 372 steps, step: 0.0034634199 D,D2,D3,E+,E-,E,RMS= -0.10778E-01 -0.10667E-01 -0.10889E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.374E-02 predicted gradient component= -0.1666694516E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1066694868E-01 0.3735272751E-02 0.3590912511 after 373 steps, step: 0.0010782990 D,D2,D3,E+,E-,E,RMS= -0.10729E-01 -0.10672E-01 -0.10786E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.335E-02 predicted gradient component= -0.1666830940E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1067179068E-01 0.3347954410E-02 0.4537192835E-01 after 374 steps, step: 0.0000883376 D,D2,D3,E+,E-,E,RMS= -0.10790E-01 -0.10690E-01 -0.10890E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.437E-02 predicted gradient component= -0.1667717697E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1069012799E-01 0.4373215673E-02 0.1715350711 after 375 steps, step: 0.0006809283 D,D2,D3,E+,E-,E,RMS= -0.10793E-01 -0.10707E-01 -0.10879E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.903E-02 predicted gradient component= -0.1668615823E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1070687371E-01 0.9031976376E-02 0.1564015034 after 376 steps, step: 0.0011724942 D,D2,D3,E+,E-,E,RMS= -0.10835E-01 -0.10727E-01 -0.10943E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.538E-02 predicted gradient component= -0.1669980065E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1072669489E-01 0.5384288307E-02 0.1847836832 after 377 steps, step: 0.0014159916 D,D2,D3,E+,E-,E,RMS= -0.10786E-01 -0.10741E-01 -0.10830E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.407E-02 predicted gradient component= -0.1668888672E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1074133750E-01 0.4073619008E-02 0.1363202096 after 378 steps, step: 0.0008792000 D,D2,D3,E+,E-,E,RMS= -0.10831E-01 -0.10756E-01 -0.10906E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.628E-02 predicted gradient component= -0.1670582606E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1075625569E-01 0.6284626823E-02 0.1386931600 after 379 steps, step: 0.0016759008 D,D2,D3,E+,E-,E,RMS= -0.10844E-01 -0.10766E-01 -0.10923E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.783E-02 predicted gradient component= -0.1672674443E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1076613408E-01 0.7829128891E-02 0.9175427986E-01 after 380 steps, step: 0.0007003856 D,D2,D3,E+,E-,E,RMS= -0.10862E-01 -0.10775E-01 -0.10950E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.469E-02 predicted gradient component= -0.1671548944E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1077466025E-01 0.4691572534E-02 0.7913170565E-01 after 381 steps, step: 0.0000806203 D,D2,D3,E+,E-,E,RMS= -0.10881E-01 -0.10788E-01 -0.10974E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.362E-02 predicted gradient component= -0.1671378413E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1078764815E-01 0.3623048482E-02 0.1203960205 after 382 steps, step: 0.0003278915 D,D2,D3,E+,E-,E,RMS= -0.10864E-01 -0.10796E-01 -0.10933E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.422E-02 predicted gradient component= -0.1671128302E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1079586737E-01 0.4216754973E-02 0.7613300699E-01 after 383 steps, step: 0.0004688019 D,D2,D3,E+,E-,E,RMS= -0.10908E-01 -0.10805E-01 -0.11012E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.132E-01 predicted gradient component= -0.1673367933E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1080503754E-01 0.1316551007E-01 0.8486941648E-01 after 384 steps, step: 0.0019287751 D,D2,D3,E+,E-,E,RMS= -0.10914E-01 -0.10828E-01 -0.11001E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.423E-02 predicted gradient component= -0.1673288352E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1082785094E-01 0.4231079778E-02 0.2106918286 after 385 steps, step: 0.0006222637 D,D2,D3,E+,E-,E,RMS= -0.10898E-01 -0.10835E-01 -0.10962E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.357E-02 predicted gradient component= -0.1672344752E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1083467844E-01 0.3566496165E-02 0.6301527476E-01 after 386 steps, step: 0.0001311820 D,D2,D3,E+,E-,E,RMS= -0.10994E-01 -0.10847E-01 -0.11142E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.504E-02 predicted gradient component= -0.1673151928E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1084691682E-01 0.5037536187E-02 0.1128281959 after 387 steps, step: 0.0007902579 D,D2,D3,E+,E-,E,RMS= -0.10976E-01 -0.10855E-01 -0.11098E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.115E-01 predicted gradient component= -0.1671560312E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1085450336E-01 0.1147422973E-01 0.6989301083E-01 after 388 steps, step: 0.0016962585 D,D2,D3,E+,E-,E,RMS= -0.10943E-01 -0.10870E-01 -0.11016E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.535E-02 predicted gradient component= -0.1674493433E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1086981858E-01 0.5347586235E-02 0.1408967155 after 389 steps, step: 0.0002467709 D,D2,D3,E+,E-,E,RMS= -0.10938E-01 -0.10885E-01 -0.10992E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.445E-02 predicted gradient component= -0.1675027761E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1088505683E-01 0.4453105985E-02 0.1399924077 after 390 steps, step: 0.0010531145 D,D2,D3,E+,E-,E,RMS= -0.10980E-01 -0.10899E-01 -0.11061E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.555E-02 predicted gradient component= -0.1673220140E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1089850896E-01 0.5552359053E-02 0.1234309246 after 391 steps, step: 0.0014745262 D,D2,D3,E+,E-,E,RMS= -0.11019E-01 -0.10926E-01 -0.11112E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.805E-02 predicted gradient component= -0.1674061423E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1092595561E-01 0.8053553819E-02 0.2512059033 after 392 steps, step: 0.0025958811 D,D2,D3,E+,E-,E,RMS= -0.11027E-01 -0.10929E-01 -0.11125E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-01 predicted gradient component= -0.1676892225E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1092857173E-01 0.1501899236E-01 0.2393834318E-01 after 393 steps, step: 0.0033792572 D,D2,D3,E+,E-,E,RMS= -0.11018E-01 -0.10955E-01 -0.11081E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.516E-02 predicted gradient component= -0.1677096861E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1095455251E-01 0.5164127989E-02 0.2371688218 after 394 steps, step: 0.0010712805 D,D2,D3,E+,E-,E,RMS= -0.11059E-01 -0.10964E-01 -0.11153E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.448E-02 predicted gradient component= -0.1676869488E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1096449439E-01 0.4484841125E-02 0.9067336779E-01 after 395 steps, step: 0.0002074828 D,D2,D3,E+,E-,E,RMS= -0.11150E-01 -0.10990E-01 -0.11310E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.660E-02 predicted gradient component= -0.1677267392E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1098976748E-01 0.6596436177E-02 0.2299692702 after 396 steps, step: 0.0006767563 D,D2,D3,E+,E-,E,RMS= -0.11122E-01 -0.11019E-01 -0.11225E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.780E-02 predicted gradient component= -0.1678256467E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1101943205E-01 0.7797915245E-02 0.2692024056 after 397 steps, step: 0.0017947161 D,D2,D3,E+,E-,E,RMS= -0.11088E-01 -0.11002E-01 -0.11173E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.248E-01 predicted gradient component= -0.1678620265E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1100200271E-01 0.2475289419E-01 0.1584196989 after 398 steps, step: 0.0047003079 D,D2,D3,E+,E-,E,RMS= -0.11140E-01 -0.11066E-01 -0.11214E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.588E-02 predicted gradient component= -0.1678586159E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1106647992E-01 0.5883516361E-02 0.5826351780 after 399 steps, step: 0.0004649264 D,D2,D3,E+,E-,E,RMS= -0.11162E-01 -0.11079E-01 -0.11245E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.500E-02 predicted gradient component= -0.1679700290E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1107946278E-01 0.4997973021E-02 0.1171795457 after 400 steps, step: 0.0005811817 D,D2,D3,E+,E-,E,RMS= -0.11214E-01 -0.11111E-01 -0.11318E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.635E-02 predicted gradient component= -0.1677949513E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1111060837E-01 0.6347226281E-02 0.2803230104 after 401 steps, step: 0.0028485875 D,D2,D3,E+,E-,E,RMS= -0.11236E-01 -0.11131E-01 -0.11340E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.159E-01 predicted gradient component= -0.1680621153E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1113146738E-01 0.1590184060E-01 0.1873877609 after 402 steps, step: 0.0042009247 D,D2,D3,E+,E-,E,RMS= -0.11271E-01 -0.11167E-01 -0.11376E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.711E-02 predicted gradient component= -0.1681644335E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1116656949E-01 0.7114125403E-02 0.3143500013 after 403 steps, step: 0.0021900022 D,D2,D3,E+,E-,E,RMS= -0.11284E-01 -0.11193E-01 -0.11375E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.510E-02 predicted gradient component= -0.1683872597E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1119291348E-01 0.5103323948E-02 0.2353630932 after 404 steps, step: 0.0022937722 D,D2,D3,E+,E-,E,RMS= -0.11317E-01 -0.11211E-01 -0.11422E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.595E-02 predicted gradient component= -0.1683145001E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1121140834E-01 0.5954110657E-02 0.1649646749 after 405 steps, step: 0.0019678351 D,D2,D3,E+,E-,E,RMS= -0.11232E-01 -0.11209E-01 -0.11256E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.205E-01 predicted gradient component= -0.1687408258E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1120880168E-01 0.2050503784E-01 0.2325548067E-01 after 406 steps, step: 0.0035280535 D,D2,D3,E+,E-,E,RMS= -0.11336E-01 -0.11247E-01 -0.11426E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.610E-02 predicted gradient component= -0.1684088602E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1124676316E-01 0.6104642460E-02 0.3375324742 after 407 steps, step: 0.0001430014 D,D2,D3,E+,E-,E,RMS= -0.11326E-01 -0.11258E-01 -0.11394E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.409E-02 predicted gradient component= -0.1684281870E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1125770583E-01 0.4086282525E-02 0.9720161347E-01 after 408 steps, step: 0.0000921678 D,D2,D3,E+,E-,E,RMS= -0.11384E-01 -0.11274E-01 -0.11495E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.561E-02 predicted gradient component= -0.1683213213E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1127375099E-01 0.5608426403E-02 0.1423231872 after 409 steps, step: 0.0006355529 D,D2,D3,E+,E-,E,RMS= -0.11345E-01 -0.11296E-01 -0.11394E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.676E-02 predicted gradient component= -0.1685987172E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1129626675E-01 0.6762974386E-02 0.1993203220 after 410 steps, step: 0.0009751015 D,D2,D3,E+,E-,E,RMS= -0.11391E-01 -0.11321E-01 -0.11462E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.177E-01 predicted gradient component= -0.1686055384E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1132123674E-01 0.1771002458E-01 0.2205588331 after 411 steps, step: 0.0027844330 D,D2,D3,E+,E-,E,RMS= -0.11433E-01 -0.11365E-01 -0.11501E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.723E-02 predicted gradient component= -0.1687453732E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1136549377E-01 0.7233983765E-02 0.3893982733 after 412 steps, step: 0.0012236221 D,D2,D3,E+,E-,E,RMS= -0.11489E-01 -0.11388E-01 -0.11589E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.643E-02 predicted gradient component= -0.1684429662E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1138839947E-01 0.6430504408E-02 0.2011318403 after 413 steps, step: 0.0004284617 D,D2,D3,E+,E-,E,RMS= -0.11517E-01 -0.11426E-01 -0.11608E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.725E-02 predicted gradient component= -0.1687988060E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1142556471E-01 0.7251583486E-02 0.3252814288 after 414 steps, step: 0.0017015032 D,D2,D3,E+,E-,E,RMS= -0.11482E-01 -0.11391E-01 -0.11573E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.278E-01 predicted gradient component= -0.1688920293E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1139136991E-01 0.2782492321E-01 0.3001816171 after 415 steps, step: 0.0024706046 D,D2,D3,E+,E-,E,RMS= -0.11547E-01 -0.11460E-01 -0.11634E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.652E-02 predicted gradient component= -0.1686544238E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1145963619E-01 0.6522839204E-02 0.5957106515 after 416 steps, step: 0.0006118185 D,D2,D3,E+,E-,E,RMS= -0.11571E-01 -0.11472E-01 -0.11670E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.470E-02 predicted gradient component= -0.1688306384E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1147166742E-01 0.4702257710E-02 0.1048778209 after 417 steps, step: 0.0003217026 D,D2,D3,E+,E-,E,RMS= -0.11614E-01 -0.11502E-01 -0.11726E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.616E-02 predicted gradient component= -0.1689568307E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1150209457E-01 0.6157206586E-02 0.2645357736 after 418 steps, step: 0.0017271954 D,D2,D3,E+,E-,E,RMS= -0.11613E-01 -0.11529E-01 -0.11696E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.663E-02 predicted gradient component= -0.1688522389E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1152934390E-01 0.6633004186E-02 0.2363475735 after 419 steps, step: 0.0015258300 D,D2,D3,E+,E-,E,RMS= -0.11581E-01 -0.11513E-01 -0.11648E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.250E-01 predicted gradient component= -0.1691330453E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1151292709E-01 0.2499719053E-01 0.1425945718 after 420 steps, step: 0.0042726046 D,D2,D3,E+,E-,E,RMS= -0.11706E-01 -0.11575E-01 -0.11837E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.555E-02 predicted gradient component= -0.1690830231E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1157549628E-01 0.5552978177E-02 0.5405313937 after 421 steps, step: 0.0009202916 D,D2,D3,E+,E-,E,RMS= -0.11701E-01 -0.11585E-01 -0.11816E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.475E-02 predicted gradient component= -0.1690057161E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1158493911E-01 0.4751366828E-02 0.8150951434E-01 after 422 steps, step: 0.0001296724 D,D2,D3,E+,E-,E,RMS= -0.11705E-01 -0.11616E-01 -0.11793E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.582E-02 predicted gradient component= -0.1690455065E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1161637907E-01 0.5817518494E-02 0.2706520044 after 423 steps, step: 0.0011288404 D,D2,D3,E+,E-,E,RMS= -0.11708E-01 -0.11636E-01 -0.11781E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.139E-01 predicted gradient component= -0.1688817974E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1163566476E-01 0.1385634911E-01 0.1657463310 after 424 steps, step: 0.0018077145 D,D2,D3,E+,E-,E,RMS= -0.11750E-01 -0.11664E-01 -0.11836E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.644E-02 predicted gradient component= -0.1688238171E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1166363134E-01 0.6438904130E-02 0.2397759496 after 425 steps, step: 0.0013077396 D,D2,D3,E+,E-,E,RMS= -0.11778E-01 -0.11682E-01 -0.11874E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.542E-02 predicted gradient component= -0.1689852525E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1168223173E-01 0.5423779221E-02 0.1592194316 after 426 steps, step: 0.0011462229 D,D2,D3,E+,E-,E,RMS= -0.11821E-01 -0.11704E-01 -0.11937E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.660E-02 predicted gradient component= -0.1689852525E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1170444690E-01 0.6603075354E-02 0.1898011257 after 427 steps, step: 0.0017338237 D,D2,D3,E+,E-,E,RMS= -0.11796E-01 -0.11713E-01 -0.11879E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.196E-01 predicted gradient component= -0.1692376372E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1171333542E-01 0.1957162328E-01 0.7588377020E-01 after 428 steps, step: 0.0032087283 D,D2,D3,E+,E-,E,RMS= -0.11816E-01 -0.11751E-01 -0.11881E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.722E-02 predicted gradient component= -0.1690386853E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1175063247E-01 0.7218727820E-02 0.3174046653 after 429 steps, step: 0.0004570633 D,D2,D3,E+,E-,E,RMS= -0.11852E-01 -0.11768E-01 -0.11936E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.471E-02 predicted gradient component= -0.1691591933E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1176812496E-01 0.4712450815E-02 0.1486429411 after 430 steps, step: 0.0005196424 D,D2,D3,E+,E-,E,RMS= -0.11914E-01 -0.11786E-01 -0.12043E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.610E-02 predicted gradient component= -0.1693422291E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1178608246E-01 0.6097703376E-02 0.1523619121 after 431 steps, step: 0.0010782460 D,D2,D3,E+,E-,E,RMS= -0.11880E-01 -0.11812E-01 -0.11947E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.675E-02 predicted gradient component= -0.1693103968E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1181234826E-01 0.6753283674E-02 0.2223588514 after 432 steps, step: 0.0015843910 D,D2,D3,E+,E-,E,RMS= -0.11873E-01 -0.11799E-01 -0.11946E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.202E-01 predicted gradient component= -0.1695764240E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1179892951E-01 0.2016286589E-01 0.1137285963 after 433 steps, step: 0.0027209369 D,D2,D3,E+,E-,E,RMS= -0.11971E-01 -0.11838E-01 -0.12104E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.404E-02 predicted gradient component= -0.1691898888E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1183795035E-01 0.4044072713E-02 0.3296249827 after 434 steps, step: 0.0006116029 D,D2,D3,E+,E-,E,RMS= -0.11899E-01 -0.11842E-01 -0.11955E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.339E-02 predicted gradient component= -0.1692194473E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1184239516E-01 0.3388742473E-02 0.3753306749E-01 after 435 steps, step: 0.0001033033 D,D2,D3,E+,E-,E,RMS= -0.11954E-01 -0.11859E-01 -0.12050E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.424E-02 predicted gradient component= -0.1693604190E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1185901968E-01 0.4244221789E-02 0.1401846124 after 436 steps, step: 0.0004783773 D,D2,D3,E+,E-,E,RMS= -0.11941E-01 -0.11872E-01 -0.12009E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.109E-01 predicted gradient component= -0.1691523721E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1187220442E-01 0.1091587024E-01 0.1110554988 after 437 steps, step: 0.0013301903 D,D2,D3,E+,E-,E,RMS= -0.11952E-01 -0.11891E-01 -0.12013E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.634E-02 predicted gradient component= -0.1693297236E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1189086624E-01 0.6335177277E-02 0.1569424894 after 438 steps, step: 0.0009934914 D,D2,D3,E+,E-,E,RMS= -0.11973E-01 -0.11909E-01 -0.12036E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.456E-02 predicted gradient component= -0.1694809271E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1190904580E-01 0.4560792120E-02 0.1526533561 after 439 steps, step: 0.0014912412 D,D2,D3,E+,E-,E,RMS= -0.12014E-01 -0.11922E-01 -0.12105E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.520E-02 predicted gradient component= -0.1695775609E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1192213142E-01 0.5199983067E-02 0.1097591019 after 440 steps, step: 0.0013636569 D,D2,D3,E+,E-,E,RMS= -0.12023E-01 -0.11920E-01 -0.12125E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.160E-01 predicted gradient component= -0.1695400442E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1192014132E-01 0.1601365353E-01 0.1669526877E-01 after 441 steps, step: 0.0023756661 D,D2,D3,E+,E-,E,RMS= -0.12002E-01 -0.11944E-01 -0.12059E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.444E-02 predicted gradient component= -0.1694911589E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1194408035E-01 0.4437942879E-02 0.2004258993 after 442 steps, step: 0.0003675713 D,D2,D3,E+,E-,E,RMS= -0.12032E-01 -0.11951E-01 -0.12113E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.325E-02 predicted gradient component= -0.1694559160E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1195071992E-01 0.3247498548E-02 0.5555789719E-01 after 443 steps, step: 0.0001155549 D,D2,D3,E+,E-,E,RMS= -0.12028E-01 -0.11962E-01 -0.12094E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.440E-02 predicted gradient component= -0.1695809715E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1196188076E-01 0.4399121334E-02 0.9330334025E-01 after 444 steps, step: 0.0002904143 D,D2,D3,E+,E-,E,RMS= -0.12099E-01 -0.11977E-01 -0.12222E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.564E-02 predicted gradient component= -0.1695093488E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1197740004E-01 0.5641720487E-02 0.1295713769 after 445 steps, step: 0.0006463553 D,D2,D3,E+,E-,E,RMS= -0.12042E-01 -0.11982E-01 -0.12102E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.132E-01 predicted gradient component= -0.1695934770E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1198194769E-01 0.1316774504E-01 0.3795415345E-01 after 446 steps, step: 0.0016816991 D,D2,D3,E+,E-,E,RMS= -0.12138E-01 -0.12004E-01 -0.12272E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.386E-02 predicted gradient component= -0.1695491392E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1200407641E-01 0.3860692039E-02 0.1843433775 after 447 steps, step: 0.0001067126 D,D2,D3,E+,E-,E,RMS= -0.12078E-01 -0.12010E-01 -0.12145E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.368E-02 predicted gradient component= -0.1697821972E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1200979914E-01 0.3679542910E-02 0.4765053272E-01 after 448 steps, step: 0.0001178673 D,D2,D3,E+,E-,E,RMS= -0.12093E-01 -0.12024E-01 -0.12162E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.467E-02 predicted gradient component= -0.1697071639E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1202370877E-01 0.4670879229E-02 0.1156850484 after 449 steps, step: 0.0007125513 D,D2,D3,E+,E-,E,RMS= -0.12137E-01 -0.12028E-01 -0.12247E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.153E-01 predicted gradient component= -0.1697901553E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1202780705E-01 0.1529882733E-01 0.3407333037E-01 after 450 steps, step: 0.0016882988 D,D2,D3,E+,E-,E,RMS= -0.12114E-01 -0.12051E-01 -0.12177E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.568E-02 predicted gradient component= -0.1696639629E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1205144810E-01 0.5675041132E-02 0.1961677170 after 451 steps, step: 0.0003698821 D,D2,D3,E+,E-,E,RMS= -0.12144E-01 -0.12063E-01 -0.12225E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.436E-02 predicted gradient component= -0.1695661922E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1206343120E-01 0.4358422372E-02 0.9933408145E-01 after 452 steps, step: 0.0005986609 D,D2,D3,E+,E-,E,RMS= -0.12165E-01 -0.12080E-01 -0.12250E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.597E-02 predicted gradient component= -0.1696855634E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1208043825E-01 0.5973756479E-02 0.1407817819 after 453 steps, step: 0.0013661808 D,D2,D3,E+,E-,E,RMS= -0.12186E-01 -0.12109E-01 -0.12264E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.720E-02 predicted gradient component= -0.1699106633E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1210853359E-01 0.7201589941E-02 0.2320292282 after 454 steps, step: 0.0020758355 D,D2,D3,E+,E-,E,RMS= -0.12224E-01 -0.12098E-01 -0.12349E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.213E-01 predicted gradient component= -0.1697583230E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1209829219E-01 0.2131061819E-01 0.8465159935E-01 after 455 steps, step: 0.0050095074 D,D2,D3,E+,E-,E,RMS= -0.12226E-01 -0.12150E-01 -0.12302E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.421E-02 predicted gradient component= -0.1698890628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1214984300E-01 0.4207705041E-02 0.4242919558 after 456 steps, step: 0.0011600402 D,D2,D3,E+,E-,E,RMS= -0.12241E-01 -0.12157E-01 -0.12325E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.384E-02 predicted gradient component= -0.1697651442E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1215657486E-01 0.3841812643E-02 0.5537630176E-01 after 457 steps, step: 0.0002738165 D,D2,D3,E+,E-,E,RMS= -0.12250E-01 -0.12177E-01 -0.12323E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.434E-02 predicted gradient component= -0.1698140295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1217737702E-01 0.4340352229E-02 0.1708263145 after 458 steps, step: 0.0007647195 D,D2,D3,E+,E-,E,RMS= -0.12259E-01 -0.12167E-01 -0.12351E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.179E-01 predicted gradient component= -0.1698992946E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1216721641E-01 0.1791937957E-01 0.8350809706E-01 after 459 steps, step: 0.0012258537 D,D2,D3,E+,E-,E,RMS= -0.12276E-01 -0.12196E-01 -0.12357E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.382E-02 predicted gradient component= -0.1700482244E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1219607897E-01 0.3824142368E-02 0.2366544401 after 460 steps, step: 0.0003985100 D,D2,D3,E+,E-,E,RMS= -0.12289E-01 -0.12200E-01 -0.12378E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.276E-02 predicted gradient component= -0.1696309937E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1219982160E-01 0.2763555322E-02 0.3067766568E-01 after 461 steps, step: 0.0003445309 D,D2,D3,E+,E-,E,RMS= -0.12323E-01 -0.12208E-01 -0.12438E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.306E-02 predicted gradient component= -0.1699515906E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1220757591E-01 0.3061160890E-02 0.6352051883E-01 after 462 steps, step: 0.0010686598 D,D2,D3,E+,E-,E,RMS= -0.12322E-01 -0.12216E-01 -0.12428E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.628E-02 predicted gradient component= -0.1698708729E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1221590366E-01 0.6275933578E-02 0.6817139035E-01 after 463 steps, step: 0.0011444746 D,D2,D3,E+,E-,E,RMS= -0.12323E-01 -0.12227E-01 -0.12418E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.412E-02 predicted gradient component= -0.1698879259E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1222730123E-01 0.4124530127E-02 0.9321407512E-01 after 464 steps, step: 0.0013285855 D,D2,D3,E+,E-,E,RMS= -0.12370E-01 -0.12241E-01 -0.12499E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.367E-02 predicted gradient component= -0.1700630037E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1224092484E-01 0.3665289439E-02 0.1112955967 after 465 steps, step: 0.0012334792 D,D2,D3,E+,E-,E,RMS= -0.12312E-01 -0.12254E-01 -0.12369E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.930E-02 predicted gradient component= -0.1700709618E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1225446874E-01 0.9300817110E-02 0.1105221411 after 466 steps, step: 0.0021829431 D,D2,D3,E+,E-,E,RMS= -0.12358E-01 -0.12271E-01 -0.12446E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.476E-02 predicted gradient component= -0.1703972430E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1227082350E-01 0.4757644460E-02 0.1332816636 after 467 steps, step: 0.0006646762 D,D2,D3,E+,E-,E,RMS= -0.12322E-01 -0.12280E-01 -0.12365E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.401E-02 predicted gradient component= -0.1700800567E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1228002843E-01 0.4006045069E-02 0.7495858115E-01 after 468 steps, step: 0.0002027813 D,D2,D3,E+,E-,E,RMS= -0.12426E-01 -0.12292E-01 -0.12559E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.556E-02 predicted gradient component= -0.1701641850E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1229194552E-01 0.5559621368E-02 0.9695034330E-01 after 469 steps, step: 0.0003684721 D,D2,D3,E+,E-,E,RMS= -0.12389E-01 -0.12298E-01 -0.12480E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.765E-02 predicted gradient component= -0.1701005203E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1229771942E-01 0.7651389370E-02 0.4695102401E-01 after 470 steps, step: 0.0006506077 D,D2,D3,E+,E-,E,RMS= -0.12414E-01 -0.12305E-01 -0.12522E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.356E-02 predicted gradient component= -0.1702335339E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1230544971E-01 0.3559281160E-02 0.6282002801E-01 after 471 steps, step: 0.0001428267 D,D2,D3,E+,E-,E,RMS= -0.12401E-01 -0.12312E-01 -0.12491E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.294E-02 predicted gradient component= -0.1703256203E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1231212128E-01 0.2941493710E-02 0.5418700638E-01 after 472 steps, step: 0.0004670736 D,D2,D3,E+,E-,E,RMS= -0.12403E-01 -0.12319E-01 -0.12488E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.357E-02 predicted gradient component= -0.1702983354E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1231856552E-01 0.3566152504E-02 0.5231321680E-01 after 473 steps, step: 0.0006172353 D,D2,D3,E+,E-,E,RMS= -0.12408E-01 -0.12334E-01 -0.12481E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.415E-02 predicted gradient component= -0.1702164809E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1233442485E-01 0.4147755355E-02 0.1285778389 after 474 steps, step: 0.0012914932 D,D2,D3,E+,E-,E,RMS= -0.12432E-01 -0.12341E-01 -0.12523E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.120E-01 predicted gradient component= -0.1704961505E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1234065905E-01 0.1203873362E-01 0.5051753650E-01 after 475 steps, step: 0.0020842351 D,D2,D3,E+,E-,E,RMS= -0.12441E-01 -0.12359E-01 -0.12522E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.385E-02 predicted gradient component= -0.1701437213E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1235934196E-01 0.3847057006E-02 0.1511642957 after 476 steps, step: 0.0004920899 D,D2,D3,E+,E-,E,RMS= -0.12432E-01 -0.12367E-01 -0.12497E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.274E-02 predicted gradient component= -0.1702233021E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1236738142E-01 0.2738766430E-02 0.6500535540E-01 after 477 steps, step: 0.0001727011 D,D2,D3,E+,E-,E,RMS= -0.12445E-01 -0.12376E-01 -0.12514E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.341E-02 predicted gradient component= -0.1703460839E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1237587851E-01 0.3409865181E-02 0.6865843595E-01 after 478 steps, step: 0.0005611571 D,D2,D3,E+,E-,E,RMS= -0.12461E-01 -0.12370E-01 -0.12553E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.135E-01 predicted gradient component= -0.1703256203E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1237002975E-01 0.1354778818E-01 0.4728170591E-01 after 479 steps, step: 0.0009446517 D,D2,D3,E+,E-,E,RMS= -0.12492E-01 -0.12386E-01 -0.12598E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.352E-02 predicted gradient component= -0.1703392627E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1238634129E-01 0.3516076677E-02 0.1316898083 after 480 steps, step: 0.0001047903 D,D2,D3,E+,E-,E,RMS= -0.12514E-01 -0.12390E-01 -0.12639E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.233E-02 predicted gradient component= -0.1705916475E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1238972846E-01 0.2329492211E-02 0.2733845613E-01 after 481 steps, step: 0.0001515193 D,D2,D3,E+,E-,E,RMS= -0.12497E-01 -0.12396E-01 -0.12598E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.318E-02 predicted gradient component= -0.1704211172E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1239626708E-01 0.3176344029E-02 0.5274668559E-01 after 482 steps, step: 0.0005655446 D,D2,D3,E+,E-,E,RMS= -0.12491E-01 -0.12404E-01 -0.12577E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.400E-02 predicted gradient component= -0.1705552677E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1240442654E-01 0.3996741556E-02 0.6577863154E-01 after 483 steps, step: 0.0006264381 D,D2,D3,E+,E-,E,RMS= -0.12521E-01 -0.12415E-01 -0.12627E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.129E-01 predicted gradient component= -0.1705438990E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1241481300E-01 0.1287035251E-01 0.8366182481E-01 after 484 steps, step: 0.0025149881 D,D2,D3,E+,E-,E,RMS= -0.12504E-01 -0.12437E-01 -0.12571E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.459E-02 predicted gradient component= -0.1705166142E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1243658629E-01 0.4591274769E-02 0.1750745250 after 485 steps, step: 0.0008267162 D,D2,D3,E+,E-,E,RMS= -0.12520E-01 -0.12445E-01 -0.12595E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.379E-02 predicted gradient component= -0.1705609520E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1244472286E-01 0.3787253725E-02 0.6538169483E-01 after 486 steps, step: 0.0000973792 D,D2,D3,E+,E-,E,RMS= -0.12528E-01 -0.12458E-01 -0.12597E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.452E-02 predicted gradient component= -0.1706075636E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1245820832E-01 0.4516954438E-02 0.1082455669 after 487 steps, step: 0.0008423997 D,D2,D3,E+,E-,E,RMS= -0.12550E-01 -0.12450E-01 -0.12649E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.160E-01 predicted gradient component= -0.1702164809E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1244991720E-01 0.1599536394E-01 0.6659575481E-01 after 488 steps, step: 0.0018523598 D,D2,D3,E+,E-,E,RMS= -0.12560E-01 -0.12473E-01 -0.12646E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.410E-02 predicted gradient component= -0.1706575858E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1247325475E-01 0.4100645254E-02 0.1871007333 after 489 steps, step: 0.0003516606 D,D2,D3,E+,E-,E,RMS= -0.12549E-01 -0.12479E-01 -0.12620E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.293E-02 predicted gradient component= -0.1703756425E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1247867415E-01 0.2925413155E-02 0.4342928725E-01 after 490 steps, step: 0.0003878100 D,D2,D3,E+,E-,E,RMS= -0.12602E-01 -0.12489E-01 -0.12715E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.377E-02 predicted gradient component= -0.1707041974E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1248926181E-01 0.3767695488E-02 0.8477406265E-01 after 491 steps, step: 0.0014333972 D,D2,D3,E+,E-,E,RMS= -0.12579E-01 -0.12502E-01 -0.12657E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.401E-02 predicted gradient component= -0.1708110631E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1250189617E-01 0.4009034055E-02 0.1010595295 after 492 steps, step: 0.0013243164 D,D2,D3,E+,E-,E,RMS= -0.12573E-01 -0.12468E-01 -0.12677E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.251E-01 predicted gradient component= -0.1706769126E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1246829888E-01 0.2509375771E-01 0.2694616656 after 493 steps, step: 0.0046479477 D,D2,D3,E+,E-,E,RMS= -0.12640E-01 -0.12528E-01 -0.12753E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.372E-02 predicted gradient component= -0.1707735464E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1252753826E-01 0.3715681581E-02 0.4728733020 after 494 steps, step: 0.0013199017 D,D2,D3,E+,E-,E,RMS= -0.12573E-01 -0.12532E-01 -0.12614E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.310E-02 predicted gradient component= -0.1708121999E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1253193681E-01 0.3102272514E-02 0.3509872965E-01 after 495 steps, step: 0.0001696447 D,D2,D3,E+,E-,E,RMS= -0.12647E-01 -0.12547E-01 -0.12748E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.392E-02 predicted gradient component= -0.1706973762E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1254724029E-01 0.3915494357E-02 0.1219669048 after 496 steps, step: 0.0007628035 D,D2,D3,E+,E-,E,RMS= -0.12617E-01 -0.12540E-01 -0.12695E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.160E-01 predicted gradient component= -0.1710145625E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1253953676E-01 0.1601437287E-01 0.6143398823E-01 after 497 steps, step: 0.0014220383 D,D2,D3,E+,E-,E,RMS= -0.12660E-01 -0.12562E-01 -0.12757E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.395E-02 predicted gradient component= -0.1707871888E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1256246286E-01 0.3953673556E-02 0.1824968697 after 498 steps, step: 0.0001882536 D,D2,D3,E+,E-,E,RMS= -0.12655E-01 -0.12567E-01 -0.12743E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.268E-02 predicted gradient component= -0.1707269348E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1256655136E-01 0.2681737424E-02 0.3253480817E-01 after 499 steps, step: 0.0004318813 D,D2,D3,E+,E-,E,RMS= -0.12656E-01 -0.12573E-01 -0.12738E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.278E-02 predicted gradient component= -0.1707587671E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1257320199E-01 0.2782078829E-02 0.5289524951E-01 after 500 steps, step: 0.0011133299 D,D2,D3,E+,E-,E,RMS= -0.12630E-01 -0.12582E-01 -0.12678E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.304E-02 predicted gradient component= -0.1708087893E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1258241373E-01 0.3043999399E-02 0.7321120783E-01 after 501 steps, step: 0.0010341531 D,D2,D3,E+,E-,E,RMS= -0.12701E-01 -0.12582E-01 -0.12820E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.143E-01 predicted gradient component= -0.1709190656E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1258230882E-01 0.1429632732E-01 0.8337298583E-03 after 502 steps, step: 0.0037384715 D,D2,D3,E+,E-,E,RMS= -0.12694E-01 -0.12608E-01 -0.12779E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.330E-02 predicted gradient component= -0.1710566266E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1260815116E-01 0.3304525234E-02 0.2049653514 after 503 steps, step: 0.0003418693 D,D2,D3,E+,E-,E,RMS= -0.12690E-01 -0.12613E-01 -0.12766E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.288E-02 predicted gradient component= -0.1709372555E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1261323583E-01 0.2882580324E-02 0.4031213691E-01 after 504 steps, step: 0.0003310144 D,D2,D3,E+,E-,E,RMS= -0.12716E-01 -0.12626E-01 -0.12806E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.420E-02 predicted gradient component= -0.1710100150E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1262567271E-01 0.4200398111E-02 0.9850469506E-01 after 505 steps, step: 0.0007975774 D,D2,D3,E+,E-,E,RMS= -0.12691E-01 -0.12621E-01 -0.12761E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.130E-01 predicted gradient component= -0.1711202913E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1262071121E-01 0.1300053260E-01 0.3931240159E-01 after 506 steps, step: 0.0011155707 D,D2,D3,E+,E-,E,RMS= -0.12715E-01 -0.12637E-01 -0.12792E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.346E-02 predicted gradient component= -0.1713453912E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1263745747E-01 0.3462931156E-02 0.1325129208 after 507 steps, step: 0.0003032399 D,D2,D3,E+,E-,E,RMS= -0.12713E-01 -0.12641E-01 -0.12785E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.275E-02 predicted gradient component= -0.1711237019E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1264105891E-01 0.2745277382E-02 0.2849001251E-01 after 508 steps, step: 0.0003918968 D,D2,D3,E+,E-,E,RMS= -0.12784E-01 -0.12652E-01 -0.12916E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.345E-02 predicted gradient component= -0.1710156994E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1265164430E-01 0.3445717470E-02 0.8366809552E-01 after 509 steps, step: 0.0015667228 D,D2,D3,E+,E-,E,RMS= -0.12775E-01 -0.12665E-01 -0.12884E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.495E-02 predicted gradient component= -0.1711748610E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1266512068E-01 0.4951037875E-02 0.1064054534 after 510 steps, step: 0.0018755829 D,D2,D3,E+,E-,E,RMS= -0.12789E-01 -0.12674E-01 -0.12903E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.985E-02 predicted gradient component= -0.1713715392E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1267440895E-01 0.9849989915E-02 0.7328365352E-01 after 511 steps, step: 0.0044639243 D,D2,D3,E+,E-,E,RMS= -0.12779E-01 -0.12691E-01 -0.12868E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.314E-02 predicted gradient component= -0.1713931397E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1269073187E-01 0.3137244482E-02 0.1286208446 after 512 steps, step: 0.0005154138 D,D2,D3,E+,E-,E,RMS= -0.12764E-01 -0.12696E-01 -0.12832E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.319E-02 predicted gradient component= -0.1711043751E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1269591666E-01 0.3185212381E-02 0.4083821960E-01 after 513 steps, step: 0.0004712961 D,D2,D3,E+,E-,E,RMS= -0.12805E-01 -0.12706E-01 -0.12905E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.491E-02 predicted gradient component= -0.1712896847E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1270580767E-01 0.4906665731E-02 0.7784634701E-01 after 514 steps, step: 0.0002688511 D,D2,D3,E+,E-,E,RMS= -0.12810E-01 -0.12715E-01 -0.12904E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.810E-02 predicted gradient component= -0.1712555786E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1271534725E-01 0.8097401897E-02 0.7502419106E-01 after 515 steps, step: 0.0010254792 D,D2,D3,E+,E-,E,RMS= -0.12802E-01 -0.12727E-01 -0.12877E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.395E-02 predicted gradient component= -0.1712714948E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1272694467E-01 0.3948017999E-02 0.9112492034E-01 after 516 steps, step: 0.0006922604 D,D2,D3,E+,E-,E,RMS= -0.12837E-01 -0.12737E-01 -0.12937E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.398E-02 predicted gradient component= -0.1715079634E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1273665886E-01 0.3981714655E-02 0.7626952494E-01 after 517 steps, step: 0.0012723540 D,D2,D3,E+,E-,E,RMS= -0.12803E-01 -0.12746E-01 -0.12859E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.402E-02 predicted gradient component= -0.1712646736E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1274623265E-01 0.4020980053E-02 0.7511073542E-01 after 518 steps, step: 0.0012930037 D,D2,D3,E+,E-,E,RMS= -0.12844E-01 -0.12738E-01 -0.12950E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.179E-01 predicted gradient component= -0.1714045084E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1273781619E-01 0.1785540829E-01 0.6607458881E-01 after 519 steps, step: 0.0029727591 D,D2,D3,E+,E-,E,RMS= -0.12859E-01 -0.12769E-01 -0.12948E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.431E-02 predicted gradient component= -0.1714624887E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1276928448E-01 0.4311709098E-02 0.2464374056 after 520 steps, step: 0.0000995018 D,D2,D3,E+,E-,E,RMS= -0.12842E-01 -0.12776E-01 -0.12908E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.286E-02 predicted gradient component= -0.1715920916E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1277572432E-01 0.2864123812E-02 0.5040684068E-01 after 521 steps, step: 0.0000990391 D,D2,D3,E+,E-,E,RMS= -0.12902E-01 -0.12788E-01 -0.13016E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.398E-02 predicted gradient component= -0.1714647624E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1278803578E-01 0.3978618819E-02 0.9627327350E-01 after 522 steps, step: 0.0006654882 D,D2,D3,E+,E-,E,RMS= -0.12856E-01 -0.12799E-01 -0.12912E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.732E-02 predicted gradient component= -0.1715272901E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1279947066E-01 0.7315556714E-02 0.8933865088E-01 after 523 steps, step: 0.0009168616 D,D2,D3,E+,E-,E,RMS= -0.12926E-01 -0.12814E-01 -0.13038E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.427E-02 predicted gradient component= -0.1715545750E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1281360956E-01 0.4273649906E-02 0.1103428153 after 524 steps, step: 0.0011026662 D,D2,D3,E+,E-,E,RMS= -0.12927E-01 -0.12823E-01 -0.13030E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.297E-02 predicted gradient component= -0.1712999165E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1282324442E-01 0.2966743819E-02 0.7513596382E-01 after 525 steps, step: 0.0006475435 D,D2,D3,E+,E-,E,RMS= -0.12928E-01 -0.12831E-01 -0.13026E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.477E-02 predicted gradient component= -0.1714238351E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1283106129E-01 0.4767307197E-02 0.6092143986E-01 after 526 steps, step: 0.0008024665 D,D2,D3,E+,E-,E,RMS= -0.12890E-01 -0.12837E-01 -0.12943E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.444E-02 predicted gradient component= -0.1713988240E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1283742687E-01 0.4435054371E-02 0.4958609372E-01 after 527 steps, step: 0.0004108442 D,D2,D3,E+,E-,E,RMS= -0.12899E-01 -0.12843E-01 -0.12956E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.362E-02 predicted gradient component= -0.1715181952E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1284301256E-01 0.3623530368E-02 0.4349205450E-01 after 528 steps, step: 0.0000754776 D,D2,D3,E+,E-,E,RMS= -0.12966E-01 -0.12855E-01 -0.13077E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.567E-02 predicted gradient component= -0.1717273790E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1285482588E-01 0.5672862701E-02 0.9189795190E-01 after 529 steps, step: 0.0004919357 D,D2,D3,E+,E-,E,RMS= -0.12997E-01 -0.12862E-01 -0.13131E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.597E-02 predicted gradient component= -0.1716762199E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1286203736E-01 0.5974215525E-02 0.5606790880E-01 after 530 steps, step: 0.0004977452 D,D2,D3,E+,E-,E,RMS= -0.12938E-01 -0.12868E-01 -0.13007E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.395E-02 predicted gradient component= -0.1715591225E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1286795033E-01 0.3948716027E-02 0.4595116931E-01 after 531 steps, step: 0.0001624023 D,D2,D3,E+,E-,E,RMS= -0.13026E-01 -0.12880E-01 -0.13173E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.266E-02 predicted gradient component= -0.1715511644E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1287957083E-01 0.2661312654E-02 0.9022428231E-01 after 532 steps, step: 0.0008858652 D,D2,D3,E+,E-,E,RMS= -0.12968E-01 -0.12884E-01 -0.13052E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.336E-02 predicted gradient component= -0.1714067821E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1288448873E-01 0.3355374153E-02 0.3816912497E-01 after 533 steps, step: 0.0004383017 D,D2,D3,E+,E-,E,RMS= -0.12971E-01 -0.12896E-01 -0.13047E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.364E-02 predicted gradient component= -0.1716364295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1289568142E-01 0.3638433500E-02 0.8679409957E-01 after 534 steps, step: 0.0013239584 D,D2,D3,E+,E-,E,RMS= -0.12971E-01 -0.12903E-01 -0.13038E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.762E-02 predicted gradient component= -0.1714965947E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1290328934E-01 0.7621862114E-02 0.5896110551E-01 after 535 steps, step: 0.0011102675 D,D2,D3,E+,E-,E,RMS= -0.12999E-01 -0.12913E-01 -0.13085E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.408E-02 predicted gradient component= -0.1716580300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1291316762E-01 0.4077206468E-02 0.7649772989E-01 after 536 steps, step: 0.0002862531 D,D2,D3,E+,E-,E,RMS= -0.12977E-01 -0.12921E-01 -0.13033E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.266E-02 predicted gradient component= -0.1716989573E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1292078877E-01 0.2658376596E-02 0.5898359755E-01 after 537 steps, step: 0.0003184479 D,D2,D3,E+,E-,E,RMS= -0.12982E-01 -0.12925E-01 -0.13039E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.364E-02 predicted gradient component= -0.1714693099E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1292456451E-01 0.3642729882E-02 0.2921371702E-01 after 538 steps, step: 0.0002586163 D,D2,D3,E+,E-,E,RMS= -0.13038E-01 -0.12930E-01 -0.13146E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.297E-02 predicted gradient component= -0.1717421583E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1292999626E-01 0.2972347866E-02 0.4200891454E-01 after 539 steps, step: 0.0003341282 D,D2,D3,E+,E-,E,RMS= -0.13049E-01 -0.12938E-01 -0.13159E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.649E-02 predicted gradient component= -0.1718899512E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1293784126E-01 0.6487883921E-02 0.6063606571E-01 after 540 steps, step: 0.0006208539 D,D2,D3,E+,E-,E,RMS= -0.13054E-01 -0.12947E-01 -0.13160E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.342E-02 predicted gradient component= -0.1715898179E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1294687834E-01 0.3424292330E-02 0.6980124067E-01 after 541 steps, step: 0.0005245258 D,D2,D3,E+,E-,E,RMS= -0.13029E-01 -0.12953E-01 -0.13104E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.327E-02 predicted gradient component= -0.1715659437E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1295340075E-01 0.3266943828E-02 0.5035288124E-01 after 542 steps, step: 0.0002390866 D,D2,D3,E+,E-,E,RMS= -0.13035E-01 -0.12961E-01 -0.13108E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.455E-02 predicted gradient component= -0.1717410214E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1296137095E-01 0.4547206746E-02 0.6149191162E-01 after 543 steps, step: 0.0005342886 D,D2,D3,E+,E-,E,RMS= -0.13007E-01 -0.12966E-01 -0.13047E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.454E-02 predicted gradient component= -0.1717273790E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1296636576E-01 0.4538856797E-02 0.3852131349E-01 after 544 steps, step: 0.0003166947 D,D2,D3,E+,E-,E,RMS= -0.13080E-01 -0.12970E-01 -0.13191E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.222E-02 predicted gradient component= -0.1715716280E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1296964691E-01 0.2220066090E-02 0.2529868156E-01 after 545 steps, step: 0.0000588590 D,D2,D3,E+,E-,E,RMS= -0.13110E-01 -0.12972E-01 -0.13249E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.159E-02 predicted gradient component= -0.1716318820E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1297199844E-01 0.1587614200E-02 0.1812772175E-01 after 546 steps, step: 0.0001272749 D,D2,D3,E+,E-,E,RMS= -0.13082E-01 -0.12973E-01 -0.13191E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.188E-02 predicted gradient component= -0.1716773568E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1297325438E-01 0.1880816723E-02 0.9680967869E-02 after 547 steps, step: 0.0000872987 D,D2,D3,E+,E-,E,RMS= -0.13032E-01 -0.12978E-01 -0.13085E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.259E-02 predicted gradient component= -0.1716989573E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1297821095E-01 0.2593442382E-02 0.3819146715E-01 after 548 steps, step: 0.0004221109 D,D2,D3,E+,E-,E,RMS= -0.13067E-01 -0.12983E-01 -0.13151E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.653E-02 predicted gradient component= -0.1716466613E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1298291790E-01 0.6532778132E-02 0.3625500879E-01 after 549 steps, step: 0.0005692757 D,D2,D3,E+,E-,E,RMS= -0.13043E-01 -0.12989E-01 -0.13097E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.367E-02 predicted gradient component= -0.1716750830E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1298939232E-01 0.3671527803E-02 0.4984383966E-01 after 550 steps, step: 0.0003436704 D,D2,D3,E+,E-,E,RMS= -0.13047E-01 -0.12995E-01 -0.13098E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.186E-02 predicted gradient component= -0.1715227427E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1299496169E-01 0.1860548261E-02 0.4285794355E-01 after 551 steps, step: 0.0004315829 D,D2,D3,E+,E-,E,RMS= -0.13083E-01 -0.12997E-01 -0.13169E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.206E-02 predicted gradient component= -0.1719229203E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1299682547E-01 0.2062020533E-02 0.1434024514E-01 after 552 steps, step: 0.0001448385 D,D2,D3,E+,E-,E,RMS= -0.13116E-01 -0.13000E-01 -0.13232E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.197E-02 predicted gradient component= -0.1716489351E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1300049105E-01 0.1966795651E-02 0.2819577426E-01 after 553 steps, step: 0.0003308448 D,D2,D3,E+,E-,E,RMS= -0.13088E-01 -0.13004E-01 -0.13171E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.387E-02 predicted gradient component= -0.1716000497E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1300398147E-01 0.3870761638E-02 0.2684111801E-01 after 554 steps, step: 0.0002798323 D,D2,D3,E+,E-,E,RMS= -0.13089E-01 -0.13008E-01 -0.13171E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.234E-02 predicted gradient component= -0.1715955023E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1300780480E-01 0.2337963304E-02 0.2939259807E-01 after 555 steps, step: 0.0002315730 D,D2,D3,E+,E-,E,RMS= -0.13119E-01 -0.13010E-01 -0.13229E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.182E-02 predicted gradient component= -0.1715989129E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1301021181E-01 0.1816351824E-02 0.1850092053E-01 after 556 steps, step: 0.0000843498 D,D2,D3,E+,E-,E,RMS= -0.13097E-01 -0.13013E-01 -0.13182E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.236E-02 predicted gradient component= -0.1715920916E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1301271422E-01 0.2360397892E-02 0.1923048559E-01 after 557 steps, step: 0.0001311823 D,D2,D3,E+,E-,E,RMS= -0.13097E-01 -0.13015E-01 -0.13178E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.270E-02 predicted gradient component= -0.1717842224E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1301547084E-01 0.2695857857E-02 0.2117958793E-01 after 558 steps, step: 0.0001842649 D,D2,D3,E+,E-,E,RMS= -0.13099E-01 -0.13018E-01 -0.13181E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.174E-02 predicted gradient component= -0.1716159659E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1301830002E-01 0.1740007440E-02 0.2173231590E-01 after 559 steps, step: 0.0001361166 D,D2,D3,E+,E-,E,RMS= -0.13115E-01 -0.13021E-01 -0.13209E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.167E-02 predicted gradient component= -0.1719195097E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1302089658E-01 0.1670202643E-02 0.1994146090E-01 after 560 steps, step: 0.0001967074 D,D2,D3,E+,E-,E,RMS= -0.13087E-01 -0.13023E-01 -0.13151E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.251E-02 predicted gradient component= -0.1717080522E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1302258322E-01 0.2508455107E-02 0.1295171798E-01 after 561 steps, step: 0.0001441079 D,D2,D3,E+,E-,E,RMS= -0.13134E-01 -0.13025E-01 -0.13243E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.226E-02 predicted gradient component= -0.1715670805E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1302493458E-01 0.2259890824E-02 0.1805269225E-01 after 562 steps, step: 0.0001613427 D,D2,D3,E+,E-,E,RMS= -0.13111E-01 -0.13024E-01 -0.13198E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.833E-02 predicted gradient component= -0.1716375664E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1302421423E-01 0.8333179092E-02 0.5530798621E-02 after 563 steps, step: 0.0005855518 D,D2,D3,E+,E-,E,RMS= -0.13092E-01 -0.13031E-01 -0.13153E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.191E-02 predicted gradient component= -0.1718126441E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1303078613E-01 0.1908160453E-02 0.5043363382E-01 after 564 steps, step: 0.0000761328 D,D2,D3,E+,E-,E,RMS= -0.13113E-01 -0.13032E-01 -0.13194E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.156E-02 predicted gradient component= -0.1718558451E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1303175231E-01 0.1560290217E-02 0.7414032169E-02 after 565 steps, step: 0.0000245037 D,D2,D3,E+,E-,E,RMS= -0.13129E-01 -0.13035E-01 -0.13223E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.180E-02 predicted gradient component= -0.1718115072E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1303461162E-01 0.1801765454E-02 0.2193630372E-01 after 566 steps, step: 0.0001883644 D,D2,D3,E+,E-,E,RMS= -0.13122E-01 -0.13036E-01 -0.13209E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.430E-02 predicted gradient component= -0.1718262865E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1303587242E-01 0.4300496398E-02 0.9671776968E-02 after 567 steps, step: 0.0002442202 D,D2,D3,E+,E-,E,RMS= -0.13121E-01 -0.13039E-01 -0.13204E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.175E-02 predicted gradient component= -0.1718456133E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1303850977E-01 0.1750737534E-02 0.2022735471E-01 after 568 steps, step: 0.0001420168 D,D2,D3,E+,E-,E,RMS= -0.13151E-01 -0.13041E-01 -0.13262E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.161E-02 predicted gradient component= -0.1718126441E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304094214E-01 0.1611871905E-02 0.1865179051E-01 after 569 steps, step: 0.0002628017 D,D2,D3,E+,E-,E,RMS= -0.13151E-01 -0.13043E-01 -0.13259E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.228E-02 predicted gradient component= -0.1718694875E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304321047E-01 0.2276953717E-02 0.1739087575E-01 after 570 steps, step: 0.0003471862 D,D2,D3,E+,E-,E,RMS= -0.13152E-01 -0.13046E-01 -0.13259E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.466E-02 predicted gradient component= -0.1718558451E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304586099E-01 0.4662309298E-02 0.2031697361E-01 after 571 steps, step: 0.0005623220 D,D2,D3,E+,E-,E,RMS= -0.13117E-01 -0.13050E-01 -0.13184E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.278E-02 predicted gradient component= -0.1716966835E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304992650E-01 0.2784748483E-02 0.3115353473E-01 after 572 steps, step: 0.0004548863 D,D2,D3,E+,E-,E,RMS= -0.13089E-01 -0.13054E-01 -0.13123E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.184E-02 predicted gradient component= -0.1718149178E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1305398875E-01 0.1843847204E-02 0.3111880948E-01 after 573 steps, step: 0.0004849874 D,D2,D3,E+,E-,E,RMS= -0.13133E-01 -0.13056E-01 -0.13210E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.255E-02 predicted gradient component= -0.1719456577E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1305620987E-01 0.2546466224E-02 0.1701196973E-01 after 574 steps, step: 0.0003524218 D,D2,D3,E+,E-,E,RMS= -0.13114E-01 -0.13058E-01 -0.13170E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.245E-02 predicted gradient component= -0.1718751719E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1305834718E-01 0.2447522222E-02 0.1636739361E-01 after 575 steps, step: 0.0003077201 D,D2,D3,E+,E-,E,RMS= -0.13195E-01 -0.13060E-01 -0.13330E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.181E-02 predicted gradient component= -0.1718922249E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1306021424E-01 0.1813495542E-02 0.1429577518E-01 after 576 steps, step: 0.0000689779 D,D2,D3,E+,E-,E,RMS= -0.13199E-01 -0.13064E-01 -0.13335E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.229E-02 predicted gradient component= -0.1719706688E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1306372001E-01 0.2285200230E-02 0.2683597843E-01 after 577 steps, step: 0.0002381248 D,D2,D3,E+,E-,E,RMS= -0.13122E-01 -0.13065E-01 -0.13179E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.380E-02 predicted gradient component= -0.1718819931E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1306529708E-01 0.3801819720E-02 0.1207065293E-01 after 578 steps, step: 0.0002320167 D,D2,D3,E+,E-,E,RMS= -0.13120E-01 -0.13067E-01 -0.13173E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.237E-02 predicted gradient component= -0.1718888143E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1306726625E-01 0.2367119374E-02 0.1506946189E-01 after 579 steps, step: 0.0000542136 D,D2,D3,E+,E-,E,RMS= -0.13129E-01 -0.13071E-01 -0.13188E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.165E-02 predicted gradient component= -0.1719013198E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1307103360E-01 0.1650609202E-02 0.2882215887E-01 after 580 steps, step: 0.0002893694 D,D2,D3,E+,E-,E,RMS= -0.13186E-01 -0.13073E-01 -0.13299E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.187E-02 predicted gradient component= -0.1718524345E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1307281749E-01 0.1868156965E-02 0.1364581433E-01 after 581 steps, step: 0.0001998474 D,D2,D3,E+,E-,E,RMS= -0.13139E-01 -0.13073E-01 -0.13204E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.763E-02 predicted gradient component= -0.1719070042E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1307314476E-01 0.7633692621E-02 0.2503355233E-02 after 582 steps, step: 0.0010529465 D,D2,D3,E+,E-,E,RMS= -0.13149E-01 -0.13080E-01 -0.13219E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.177E-02 predicted gradient component= -0.1719990905E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308001721E-01 0.1769014040E-02 0.5254157389E-01 after 583 steps, step: 0.0000459878 D,D2,D3,E+,E-,E,RMS= -0.13147E-01 -0.13081E-01 -0.13212E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-02 predicted gradient component= -0.1720661658E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308143994E-01 0.1503928288E-02 0.1087597670E-01 after 584 steps, step: 0.0000423983 D,D2,D3,E+,E-,E,RMS= -0.13189E-01 -0.13084E-01 -0.13295E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.168E-02 predicted gradient component= -0.1718819931E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308384539E-01 0.1678087093E-02 0.1838485546E-01 after 585 steps, step: 0.0002775764 D,D2,D3,E+,E-,E,RMS= -0.13156E-01 -0.13084E-01 -0.13228E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.609E-02 predicted gradient component= -0.1719433840E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308385641E-01 0.6093896711E-02 0.8426935764E-04 after 586 steps, step: 0.0005107277 D,D2,D3,E+,E-,E,RMS= -0.13164E-01 -0.13088E-01 -0.13240E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.196E-02 predicted gradient component= -0.1717307896E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308789909E-01 0.1956879920E-02 0.3088861563E-01 after 587 steps, step: 0.0001157779 D,D2,D3,E+,E-,E,RMS= -0.13213E-01 -0.13090E-01 -0.13337E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.144E-02 predicted gradient component= -0.1718342446E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308964725E-01 0.1437897984E-02 0.1335530686E-01 after 588 steps, step: 0.0001844192 D,D2,D3,E+,E-,E,RMS= -0.13174E-01 -0.13092E-01 -0.13257E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.200E-02 predicted gradient component= -0.1720377441E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1309218159E-01 0.2000520796E-02 0.1935766460E-01 after 589 steps, step: 0.0004373264 D,D2,D3,E+,E-,E,RMS= -0.13200E-01 -0.13096E-01 -0.13304E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.268E-02 predicted gradient component= -0.1719740794E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1309574089E-01 0.2682468113E-02 0.2717906052E-01 after 590 steps, step: 0.0005792740 D,D2,D3,E+,E-,E,RMS= -0.13205E-01 -0.13097E-01 -0.13314E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.627E-02 predicted gradient component= -0.1717944542E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1309717455E-01 0.6273212272E-02 0.1094633415E-01 after 591 steps, step: 0.0015399746 D,D2,D3,E+,E-,E,RMS= -0.13214E-01 -0.13103E-01 -0.13325E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.185E-02 predicted gradient component= -0.1716443876E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1310263294E-01 0.1850755193E-02 0.4165871840E-01 after 592 steps, step: 0.0001973319 D,D2,D3,E+,E-,E,RMS= -0.13194E-01 -0.13104E-01 -0.13284E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.184E-02 predicted gradient component= -0.1719593001E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1310409678E-01 0.1837477736E-02 0.1117086096E-01 after 593 steps, step: 0.0000880707 D,D2,D3,E+,E-,E,RMS= -0.13179E-01 -0.13108E-01 -0.13250E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.247E-02 predicted gradient component= -0.1718717613E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1310799802E-01 0.2474568926E-02 0.2976234086E-01 after 594 steps, step: 0.0002954704 D,D2,D3,E+,E-,E,RMS= -0.13193E-01 -0.13109E-01 -0.13277E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.765E-02 predicted gradient component= -0.1720115961E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1310938815E-01 0.7653214973E-02 0.1060404785E-01 after 595 steps, step: 0.0010358363 D,D2,D3,E+,E-,E,RMS= -0.13188E-01 -0.13117E-01 -0.13260E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.266E-02 predicted gradient component= -0.1718831300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1311672659E-01 0.2658029960E-02 0.5594717332E-01 after 596 steps, step: 0.0002980461 D,D2,D3,E+,E-,E,RMS= -0.13207E-01 -0.13120E-01 -0.13294E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.209E-02 predicted gradient component= -0.1717944542E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1311999357E-01 0.2085346117E-02 0.2490081605E-01 after 597 steps, step: 0.0005133862 D,D2,D3,E+,E-,E,RMS= -0.13202E-01 -0.13124E-01 -0.13280E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.246E-02 predicted gradient component= -0.1719047305E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1312399513E-01 0.2459636632E-02 0.3049040635E-01 after 598 steps, step: 0.0009510140 D,D2,D3,E+,E-,E,RMS= -0.13190E-01 -0.13128E-01 -0.13252E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.581E-02 predicted gradient component= -0.1721537046E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1312802485E-01 0.5811680722E-02 0.3069555404E-01 after 599 steps, step: 0.0012589045 D,D2,D3,E+,E-,E,RMS= -0.13214E-01 -0.13133E-01 -0.13294E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.235E-02 predicted gradient component= -0.1720331966E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1313308310E-01 0.2353980497E-02 0.3851532793E-01 after 600 steps, step: 0.0008312352 D,D2,D3,E+,E-,E,RMS= -0.13249E-01 -0.13136E-01 -0.13362E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.192E-02 predicted gradient component= -0.1719661213E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1313561820E-01 0.1919501323E-02 0.1929942144E-01 after 601 steps, step: 0.0002085701 D,D2,D3,E+,E-,E,RMS= -0.13275E-01 -0.13139E-01 -0.13411E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.257E-02 predicted gradient component= -0.1722446541E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1313866461E-01 0.2574328959E-02 0.2318657597E-01 after 602 steps, step: 0.0003186497 D,D2,D3,E+,E-,E,RMS= -0.13208E-01 -0.13143E-01 -0.13273E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.520E-02 predicted gradient component= -0.1720457021E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1314270561E-01 0.5197131278E-02 0.3074708855E-01 after 603 steps, step: 0.0006782920 D,D2,D3,E+,E-,E,RMS= -0.13234E-01 -0.13148E-01 -0.13320E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.298E-02 predicted gradient component= -0.1719024567E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1314786539E-01 0.2975736328E-02 0.3924424544E-01 after 604 steps, step: 0.0005019541 D,D2,D3,E+,E-,E,RMS= -0.13231E-01 -0.13152E-01 -0.13310E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.208E-02 predicted gradient component= -0.1719365628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1315233743E-01 0.2083445778E-02 0.3400190570E-01 after 605 steps, step: 0.0005582687 D,D2,D3,E+,E-,E,RMS= -0.13261E-01 -0.13155E-01 -0.13367E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.260E-02 predicted gradient component= -0.1721764420E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1315504049E-01 0.2600423299E-02 0.2054771741E-01 after 606 steps, step: 0.0004220299 D,D2,D3,E+,E-,E,RMS= -0.13226E-01 -0.13158E-01 -0.13293E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.354E-02 predicted gradient component= -0.1721616627E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1315831980E-01 0.3539706537E-02 0.2492193200E-01 after 607 steps, step: 0.0006346601 D,D2,D3,E+,E-,E,RMS= -0.13256E-01 -0.13162E-01 -0.13351E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.233E-02 predicted gradient component= -0.1720331966E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1316163774E-01 0.2333533672E-02 0.2520917628E-01 after 608 steps, step: 0.0002282233 D,D2,D3,E+,E-,E,RMS= -0.13240E-01 -0.13167E-01 -0.13314E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.244E-02 predicted gradient component= -0.1719934062E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1316664903E-01 0.2441831403E-02 0.3806048131E-01 after 609 steps, step: 0.0005349911 D,D2,D3,E+,E-,E,RMS= -0.13261E-01 -0.13168E-01 -0.13353E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.462E-02 predicted gradient component= -0.1720400178E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1316843413E-01 0.4615406062E-02 0.1355585920E-01 after 610 steps, step: 0.0004202937 D,D2,D3,E+,E-,E,RMS= -0.13234E-01 -0.13171E-01 -0.13296E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.230E-02 predicted gradient component= -0.1721559784E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1317112806E-01 0.2302456095E-02 0.2045336296E-01 after 611 steps, step: 0.0001193267 D,D2,D3,E+,E-,E,RMS= -0.13263E-01 -0.13174E-01 -0.13352E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.189E-02 predicted gradient component= -0.1721173248E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1317377685E-01 0.1885126286E-02 0.2010652867E-01 after 612 steps, step: 0.0001958526 D,D2,D3,E+,E-,E,RMS= -0.13270E-01 -0.13176E-01 -0.13363E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.213E-02 predicted gradient component= -0.1720684395E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1317561455E-01 0.2130794973E-02 0.1394769197E-01 after 613 steps, step: 0.0001738786 D,D2,D3,E+,E-,E,RMS= -0.13291E-01 -0.13178E-01 -0.13405E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.444E-02 predicted gradient component= -0.1724879439E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1317780078E-01 0.4442643081E-02 0.1659028079E-01 after 614 steps, step: 0.0004351415 D,D2,D3,E+,E-,E,RMS= -0.13304E-01 -0.13181E-01 -0.13427E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.196E-02 predicted gradient component= -0.1721070930E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1318078163E-01 0.1958540608E-02 0.2261513124E-01 after 615 steps, step: 0.0001773242 D,D2,D3,E+,E-,E,RMS= -0.13294E-01 -0.13182E-01 -0.13406E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.169E-02 predicted gradient component= -0.1721696208E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1318226515E-01 0.1685487263E-02 0.1125390837E-01 after 616 steps, step: 0.0000744803 D,D2,D3,E+,E-,E,RMS= -0.13246E-01 -0.13185E-01 -0.13307E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.226E-02 predicted gradient component= -0.1722003162E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1318459800E-01 0.2257622855E-02 0.1769374791E-01 after 617 steps, step: 0.0002117814 D,D2,D3,E+,E-,E,RMS= -0.13267E-01 -0.13187E-01 -0.13346E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.532E-02 predicted gradient component= -0.1722548859E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1318728336E-01 0.5323062918E-02 0.2036322157E-01 after 618 steps, step: 0.0004811476 D,D2,D3,E+,E-,E,RMS= -0.13310E-01 -0.13191E-01 -0.13429E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.300E-02 predicted gradient component= -0.1721150511E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1319097684E-01 0.2999294190E-02 0.2800005760E-01 after 619 steps, step: 0.0002617470 D,D2,D3,E+,E-,E,RMS= -0.13257E-01 -0.13195E-01 -0.13320E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.207E-02 predicted gradient component= -0.1721195986E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1319494448E-01 0.2068097225E-02 0.3006942263E-01 after 620 steps, step: 0.0004697735 D,D2,D3,E+,E-,E,RMS= -0.13285E-01 -0.13197E-01 -0.13373E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.252E-02 predicted gradient component= -0.1722696652E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1319743480E-01 0.2524740132E-02 0.1886972568E-01 after 621 steps, step: 0.0003461311 D,D2,D3,E+,E-,E,RMS= -0.13297E-01 -0.13202E-01 -0.13391E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.540E-02 predicted gradient component= -0.1722480647E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1320248709E-01 0.5400904827E-02 0.3826769939E-01 after 622 steps, step: 0.0009514330 D,D2,D3,E+,E-,E,RMS= -0.13286E-01 -0.13208E-01 -0.13365E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.320E-02 predicted gradient component= -0.1720241016E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1320790649E-01 0.3203313215E-02 0.4103150014E-01 after 623 steps, step: 0.0008047791 D,D2,D3,E+,E-,E,RMS= -0.13259E-01 -0.13212E-01 -0.13306E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.238E-02 predicted gradient component= -0.1722924026E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1321160764E-01 0.2379993024E-02 0.2801439267E-01 after 624 steps, step: 0.0002852469 D,D2,D3,E+,E-,E,RMS= -0.13321E-01 -0.13217E-01 -0.13426E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.288E-02 predicted gradient component= -0.1722457910E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1321719665E-01 0.2883922732E-02 0.4228588270E-01 after 625 steps, step: 0.0005837522 D,D2,D3,E+,E-,E,RMS= -0.13299E-01 -0.13224E-01 -0.13374E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.486E-02 predicted gradient component= -0.1721025455E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1322357514E-01 0.4861014256E-02 0.4823573500E-01 after 626 steps, step: 0.0010240273 D,D2,D3,E+,E-,E,RMS= -0.13351E-01 -0.13229E-01 -0.13473E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.317E-02 predicted gradient component= -0.1722196430E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1322892164E-01 0.3170549501E-02 0.4041519274E-01 after 627 steps, step: 0.0006680014 D,D2,D3,E+,E-,E,RMS= -0.13318E-01 -0.13233E-01 -0.13403E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.274E-02 predicted gradient component= -0.1723481091E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1323257494E-01 0.2739152556E-02 0.2760845165E-01 after 628 steps, step: 0.0005976732 D,D2,D3,E+,E-,E,RMS= -0.13310E-01 -0.13235E-01 -0.13384E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.271E-02 predicted gradient component= -0.1722503384E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1323542948E-01 0.2706937446E-02 0.2156738647E-01 after 629 steps, step: 0.0003047590 D,D2,D3,E+,E-,E,RMS= -0.13330E-01 -0.13241E-01 -0.13419E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.285E-02 predicted gradient component= -0.1718876774E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1324139067E-01 0.2853067113E-02 0.4501935371E-01 after 630 steps, step: 0.0006919522 D,D2,D3,E+,E-,E,RMS= -0.13308E-01 -0.13239E-01 -0.13376E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.973E-02 predicted gradient component= -0.1723219611E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1323949692E-01 0.9733913821E-02 0.1430381581E-01 after 631 steps, step: 0.0012112274 D,D2,D3,E+,E-,E,RMS= -0.13318E-01 -0.13249E-01 -0.13386E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.287E-02 predicted gradient component= -0.1724072263E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1324945559E-01 0.2874896430E-02 0.7516291225E-01 after 632 steps, step: 0.0002609948 D,D2,D3,E+,E-,E,RMS= -0.13370E-01 -0.13252E-01 -0.13487E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.225E-02 predicted gradient component= -0.1720388809E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1325238652E-01 0.2252903232E-02 0.2211618566E-01 after 633 steps, step: 0.0000499914 D,D2,D3,E+,E-,E,RMS= -0.13352E-01 -0.13258E-01 -0.13445E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.307E-02 predicted gradient component= -0.1720468390E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1325835665E-01 0.3072973519E-02 0.4502924262E-01 after 634 steps, step: 0.0004542632 D,D2,D3,E+,E-,E,RMS= -0.13358E-01 -0.13265E-01 -0.13451E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.489E-02 predicted gradient component= -0.1723742571E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1326533397E-01 0.4892890303E-02 0.5259809433E-01 after 635 steps, step: 0.0007649044 D,D2,D3,E+,E-,E,RMS= -0.13375E-01 -0.13273E-01 -0.13477E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.361E-02 predicted gradient component= -0.1721798526E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1327302389E-01 0.3610813022E-02 0.5793645479E-01 after 636 steps, step: 0.0010659755 D,D2,D3,E+,E-,E,RMS= -0.13320E-01 -0.13279E-01 -0.13360E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.291E-02 predicted gradient component= -0.1724686172E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1327901494E-01 0.2912163323E-02 0.4511669004E-01 after 637 steps, step: 0.0005074448 D,D2,D3,E+,E-,E,RMS= -0.13366E-01 -0.13289E-01 -0.13444E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.443E-02 predicted gradient component= -0.1722196430E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1328869365E-01 0.4433895108E-02 0.7283422693E-01 after 638 steps, step: 0.0015201738 D,D2,D3,E+,E-,E,RMS= -0.13392E-01 -0.13294E-01 -0.13491E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.584E-02 predicted gradient component= -0.1724674803E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1329405693E-01 0.5836628602E-02 0.4034339045E-01 after 639 steps, step: 0.0010931761 D,D2,D3,E+,E-,E,RMS= -0.13405E-01 -0.13300E-01 -0.13511E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.371E-02 predicted gradient component= -0.1723878995E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1329957858E-01 0.3706209703E-02 0.4151746210E-01 after 640 steps, step: 0.0000719135 D,D2,D3,E+,E-,E,RMS= -0.13419E-01 -0.13308E-01 -0.13530E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.297E-02 predicted gradient component= -0.1723628884E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1330845965E-01 0.2969856535E-02 0.6673252987E-01 after 641 steps, step: 0.0007190603 D,D2,D3,E+,E-,E,RMS= -0.13364E-01 -0.13315E-01 -0.13413E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.366E-02 predicted gradient component= -0.1721934950E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1331509119E-01 0.3659925906E-02 0.4980472347E-01 after 642 steps, step: 0.0009176918 D,D2,D3,E+,E-,E,RMS= -0.13396E-01 -0.13318E-01 -0.13475E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.121E-01 predicted gradient component= -0.1725175025E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1331759058E-01 0.1208232645E-01 0.1876758405E-01 after 643 steps, step: 0.0031740438 D,D2,D3,E+,E-,E,RMS= -0.13423E-01 -0.13334E-01 -0.13512E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.324E-02 predicted gradient component= -0.1724515641E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1333370274E-01 0.3236174893E-02 0.1208378762 after 644 steps, step: 0.0003213860 D,D2,D3,E+,E-,E,RMS= -0.13461E-01 -0.13337E-01 -0.13584E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.268E-02 predicted gradient component= -0.1726061782E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1333717966E-01 0.2675991464E-02 0.2606935682E-01 after 645 steps, step: 0.0000906495 D,D2,D3,E+,E-,E,RMS= -0.13471E-01 -0.13344E-01 -0.13598E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.329E-02 predicted gradient component= -0.1724208687E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1334446925E-01 0.3285201032E-02 0.5462627191E-01 after 646 steps, step: 0.0008813897 D,D2,D3,E+,E-,E,RMS= -0.13455E-01 -0.13349E-01 -0.13561E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.939E-02 predicted gradient component= -0.1724890808E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1334870139E-01 0.9394055585E-02 0.3170450456E-01 after 647 steps, step: 0.0021054709 D,D2,D3,E+,E-,E,RMS= -0.13461E-01 -0.13358E-01 -0.13565E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.381E-02 predicted gradient component= -0.1725334187E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1335821300E-01 0.3811717743E-02 0.7120426152E-01 after 648 steps, step: 0.0005331756 D,D2,D3,E+,E-,E,RMS= -0.13451E-01 -0.13363E-01 -0.13540E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.253E-02 predicted gradient component= -0.1724640697E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1336302835E-01 0.2533240501E-02 0.3603483603E-01 after 649 steps, step: 0.0007668957 D,D2,D3,E+,E-,E,RMS= -0.13436E-01 -0.13367E-01 -0.13505E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.311E-02 predicted gradient component= -0.1726209575E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1336729038E-01 0.3112757560E-02 0.3188401080E-01 after 650 steps, step: 0.0010489183 D,D2,D3,E+,E-,E,RMS= -0.13468E-01 -0.13376E-01 -0.13561E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.401E-02 predicted gradient component= -0.1725697985E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1337577302E-01 0.4005924731E-02 0.6341795810E-01 after 651 steps, step: 0.0017109248 D,D2,D3,E+,E-,E,RMS= -0.13474E-01 -0.13382E-01 -0.13567E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.863E-02 predicted gradient component= -0.1724731646E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1338173372E-01 0.8631079422E-02 0.4454356774E-01 after 652 steps, step: 0.0036123623 D,D2,D3,E+,E-,E,RMS= -0.13517E-01 -0.13393E-01 -0.13642E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.350E-02 predicted gradient component= -0.1725925358E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1339292143E-01 0.3504157734E-02 0.8353451582E-01 after 653 steps, step: 0.0006458024 D,D2,D3,E+,E-,E,RMS= -0.13507E-01 -0.13399E-01 -0.13615E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.373E-02 predicted gradient component= -0.1726527898E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1339930689E-01 0.3730697940E-02 0.4765514035E-01 after 654 steps, step: 0.0001165932 D,D2,D3,E+,E-,E,RMS= -0.13527E-01 -0.13413E-01 -0.13641E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.440E-02 predicted gradient component= -0.1727323706E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1341283568E-01 0.4400698892E-02 0.1008644784 after 655 steps, step: 0.0014598593 D,D2,D3,E+,E-,E,RMS= -0.13491E-01 -0.13410E-01 -0.13571E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.138E-01 predicted gradient component= -0.1727050858E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1341026554E-01 0.1384880499E-01 0.1916542678E-01 after 656 steps, step: 0.0028419225 D,D2,D3,E+,E-,E,RMS= -0.13508E-01 -0.13430E-01 -0.13586E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.397E-02 predicted gradient component= -0.1726846222E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1342974531E-01 0.3974682625E-02 0.1450494035 after 657 steps, step: 0.0001523178 D,D2,D3,E+,E-,E,RMS= -0.13511E-01 -0.13435E-01 -0.13588E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.274E-02 predicted gradient component= -0.1727437393E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1343461872E-01 0.2742193023E-02 0.3627504342E-01 after 658 steps, step: 0.0005689966 D,D2,D3,E+,E-,E,RMS= -0.13557E-01 -0.13443E-01 -0.13672E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.405E-02 predicted gradient component= -0.1726675691E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1344266889E-01 0.4047657096E-02 0.5988520190E-01 after 659 steps, step: 0.0016861511 D,D2,D3,E+,E-,E,RMS= -0.13546E-01 -0.13453E-01 -0.13639E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.503E-02 predicted gradient component= -0.1724811227E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1345324126E-01 0.5033643425E-02 0.7858600796E-01 after 660 steps, step: 0.0022831279 D,D2,D3,E+,E-,E,RMS= -0.13557E-01 -0.13455E-01 -0.13659E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.117E-01 predicted gradient component= -0.1728028565E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1345492293E-01 0.1173429688E-01 0.1249857856E-01 after 661 steps, step: 0.0050100317 D,D2,D3,E+,E-,E,RMS= -0.13532E-01 -0.13470E-01 -0.13594E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.313E-02 predicted gradient component= -0.1726732535E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1347034896E-01 0.3126328672E-02 0.1145183966 after 662 steps, step: 0.0004252129 D,D2,D3,E+,E-,E,RMS= -0.13576E-01 -0.13474E-01 -0.13678E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.282E-02 predicted gradient component= -0.1729472388E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1347363659E-01 0.2815468486E-02 0.2440042829E-01 after 663 steps, step: 0.0002167142 D,D2,D3,E+,E-,E,RMS= -0.13601E-01 -0.13482E-01 -0.13721E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.355E-02 predicted gradient component= -0.1730097665E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1348218222E-01 0.3546930226E-02 0.6338468853E-01 after 664 steps, step: 0.0007671164 D,D2,D3,E+,E-,E,RMS= -0.13547E-01 -0.13490E-01 -0.13605E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.794E-02 predicted gradient component= -0.1726516530E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1348965931E-01 0.7938988097E-02 0.5542829595E-01 after 665 steps, step: 0.0024390271 D,D2,D3,E+,E-,E,RMS= -0.13573E-01 -0.13500E-01 -0.13646E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.381E-02 predicted gradient component= -0.1727971721E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1349971857E-01 0.3809274825E-02 0.7451457909E-01 after 666 steps, step: 0.0014262468 D,D2,D3,E+,E-,E,RMS= -0.13601E-01 -0.13506E-01 -0.13695E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.303E-02 predicted gradient component= -0.1729461019E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1350643029E-01 0.3034919595E-02 0.4969277634E-01 after 667 steps, step: 0.0016706188 D,D2,D3,E+,E-,E,RMS= -0.13589E-01 -0.13513E-01 -0.13664E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.381E-02 predicted gradient component= -0.1727721610E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1351303917E-01 0.3808474847E-02 0.4890745391E-01 after 668 steps, step: 0.0021409088 D,D2,D3,E+,E-,E,RMS= -0.13650E-01 -0.13518E-01 -0.13782E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-01 predicted gradient component= -0.1729574706E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1351758581E-01 0.1052606607E-01 0.3363499825E-01 after 669 steps, step: 0.0042639143 D,D2,D3,E+,E-,E,RMS= -0.13625E-01 -0.13529E-01 -0.13720E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.405E-02 predicted gradient component= -0.1730973054E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1352902260E-01 0.4046909807E-02 0.8453516060E-01 after 670 steps, step: 0.0009295596 D,D2,D3,E+,E-,E,RMS= -0.13616E-01 -0.13534E-01 -0.13697E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.266E-02 predicted gradient component= -0.1731109478E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1353436889E-01 0.2656465994E-02 0.3950164953E-01 after 671 steps, step: 0.0006574785 D,D2,D3,E+,E-,E,RMS= -0.13583E-01 -0.13539E-01 -0.13628E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.331E-02 predicted gradient component= -0.1726675691E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1353904400E-01 0.3310933261E-02 0.3453056874E-01 after 672 steps, step: 0.0010123216 D,D2,D3,E+,E-,E,RMS= -0.13615E-01 -0.13548E-01 -0.13682E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.406E-02 predicted gradient component= -0.1728824373E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1354810873E-01 0.4062245455E-02 0.6690772016E-01 after 673 steps, step: 0.0017342878 D,D2,D3,E+,E-,E,RMS= -0.13646E-01 -0.13560E-01 -0.13732E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.785E-02 predicted gradient component= -0.1730882104E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1355987126E-01 0.7846842359E-02 0.8674508057E-01 after 674 steps, step: 0.0039688072 D,D2,D3,E+,E-,E,RMS= -0.13664E-01 -0.13572E-01 -0.13757E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.492E-02 predicted gradient component= -0.1730143140E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1357150224E-01 0.4919436507E-02 0.8570149299E-01 after 675 steps, step: 0.0033696858 D,D2,D3,E+,E-,E,RMS= -0.13655E-01 -0.13579E-01 -0.13731E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.307E-02 predicted gradient component= -0.1729324595E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1357924989E-01 0.3068458250E-02 0.5705512959E-01 after 676 steps, step: 0.0001680688 D,D2,D3,E+,E-,E,RMS= -0.13705E-01 -0.13589E-01 -0.13820E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.330E-02 predicted gradient component= -0.1731564225E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1358909152E-01 0.3298034590E-02 0.7242301867E-01 after 677 steps, step: 0.0005839570 D,D2,D3,E+,E-,E,RMS= -0.13671E-01 -0.13595E-01 -0.13746E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.717E-02 predicted gradient component= -0.1732303190E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1359505589E-01 0.7169520149E-02 0.4387158364E-01 after 678 steps, step: 0.0023248230 D,D2,D3,E+,E-,E,RMS= -0.13730E-01 -0.13603E-01 -0.13856E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.423E-02 predicted gradient component= -0.1730938948E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1360319829E-01 0.4227382259E-02 0.5985652045E-01 after 679 steps, step: 0.0007313346 D,D2,D3,E+,E-,E,RMS= -0.13684E-01 -0.13614E-01 -0.13754E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.340E-02 predicted gradient component= -0.1732132660E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1361420056E-01 0.3399432968E-02 0.8081464069E-01 after 680 steps, step: 0.0025078742 D,D2,D3,E+,E-,E,RMS= -0.13695E-01 -0.13621E-01 -0.13770E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.397E-02 predicted gradient component= -0.1732985311E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1362057056E-01 0.3967373092E-02 0.4676749241E-01 after 681 steps, step: 0.0017463639 D,D2,D3,E+,E-,E,RMS= -0.13718E-01 -0.13621E-01 -0.13814E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.127E-01 predicted gradient component= -0.1732303190E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1362137025E-01 0.1269514697E-01 0.5870834492E-02 after 682 steps, step: 0.0059393869 D,D2,D3,E+,E-,E,RMS= -0.13736E-01 -0.13638E-01 -0.13834E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.294E-02 predicted gradient component= -0.1730666099E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1363812023E-01 0.2944507014E-02 0.1228174173 after 683 steps, step: 0.0004082187 D,D2,D3,E+,E-,E,RMS= -0.13713E-01 -0.13641E-01 -0.13786E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.252E-02 predicted gradient component= -0.1731427801E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1364097529E-01 0.2523399394E-02 0.2093000738E-01 after 684 steps, step: 0.0003358216 D,D2,D3,E+,E-,E,RMS= -0.13765E-01 -0.13648E-01 -0.13881E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.326E-02 predicted gradient component= -0.1733133104E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1364808869E-01 0.3258330496E-02 0.5212014759E-01 after 685 steps, step: 0.0003978941 D,D2,D3,E+,E-,E,RMS= -0.13730E-01 -0.13657E-01 -0.13803E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.666E-02 predicted gradient component= -0.1733474164E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1365736663E-01 0.6659894719E-02 0.6793354180E-01 after 686 steps, step: 0.0018645922 D,D2,D3,E+,E-,E,RMS= -0.13778E-01 -0.13668E-01 -0.13888E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.391E-02 predicted gradient component= -0.1731632437E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1366767573E-01 0.3909917364E-02 0.7542688837E-01 after 687 steps, step: 0.0017313924 D,D2,D3,E+,E-,E,RMS= -0.13745E-01 -0.13676E-01 -0.13815E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.309E-02 predicted gradient component= -0.1733485533E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1367577667E-01 0.3088226276E-02 0.5923568588E-01 after 688 steps, step: 0.0020504829 D,D2,D3,E+,E-,E,RMS= -0.13776E-01 -0.13683E-01 -0.13869E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.420E-02 predicted gradient component= -0.1734099442E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1368275035E-01 0.4197257808E-02 0.5096697471E-01 after 689 steps, step: 0.0025060250 D,D2,D3,E+,E-,E,RMS= -0.13808E-01 -0.13692E-01 -0.13924E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.427E-02 predicted gradient component= -0.1732553301E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1369173088E-01 0.4269295619E-02 0.6559086313E-01 after 690 steps, step: 0.0025960529 D,D2,D3,E+,E-,E,RMS= -0.13746E-01 -0.13703E-01 -0.13789E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.444E-02 predicted gradient component= -0.1735236310E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1370344609E-01 0.4435197875E-02 0.8549097974E-01 after 691 steps, step: 0.0035371265 D,D2,D3,E+,E-,E,RMS= -0.13802E-01 -0.13710E-01 -0.13893E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.746E-02 predicted gradient component= -0.1733917543E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1371003084E-01 0.7463396885E-02 0.4802869884E-01 after 692 steps, step: 0.0042890968 D,D2,D3,E+,E-,E,RMS= -0.13807E-01 -0.13719E-01 -0.13896E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.346E-02 predicted gradient component= -0.1734656507E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1371906762E-01 0.3455758097E-02 0.6587020368E-01 after 693 steps, step: 0.0006088821 D,D2,D3,E+,E-,E,RMS= -0.13811E-01 -0.13724E-01 -0.13898E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.331E-02 predicted gradient component= -0.1734156285E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1372446305E-01 0.3311528165E-02 0.3931251358E-01 after 694 steps, step: 0.0004605483 D,D2,D3,E+,E-,E,RMS= -0.13843E-01 -0.13733E-01 -0.13952E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.390E-02 predicted gradient component= -0.1734917987E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1373286274E-01 0.3904684898E-02 0.6116488395E-01 after 695 steps, step: 0.0009406510 D,D2,D3,E+,E-,E,RMS= -0.13831E-01 -0.13738E-01 -0.13923E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.114E-01 predicted gradient component= -0.1733781119E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1373837835E-01 0.1142641320E-01 0.4014745252E-01 after 696 steps, step: 0.0030097768 D,D2,D3,E+,E-,E,RMS= -0.13847E-01 -0.13755E-01 -0.13939E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.393E-02 predicted gradient component= -0.1733098998E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1375502472E-01 0.3928937212E-02 0.1210203288 after 697 steps, step: 0.0016484779 D,D2,D3,E+,E-,E,RMS= -0.13832E-01 -0.13763E-01 -0.13900E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.326E-02 predicted gradient component= -0.1734986199E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1376295230E-01 0.3260214028E-02 0.5760088360E-01 after 698 steps, step: 0.0018994919 D,D2,D3,E+,E-,E,RMS= -0.13833E-01 -0.13773E-01 -0.13894E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.432E-02 predicted gradient component= -0.1733712907E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1377319019E-01 0.4323776877E-02 0.7433199365E-01 after 699 steps, step: 0.0036546494 D,D2,D3,E+,E-,E,RMS= -0.13894E-01 -0.13780E-01 -0.14009E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.981E-02 predicted gradient component= -0.1735054411E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1377987608E-01 0.9814220432E-02 0.4851922327E-01 after 700 steps, step: 0.0050953298 D,D2,D3,E+,E-,E,RMS= -0.13901E-01 -0.13792E-01 -0.14009E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.438E-02 predicted gradient component= -0.1737305411E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1379201212E-01 0.4381002381E-02 0.8799324273E-01 after 701 steps, step: 0.0016567597 D,D2,D3,E+,E-,E,RMS= -0.13849E-01 -0.13800E-01 -0.13898E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.319E-02 predicted gradient component= -0.1735895694E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1379964374E-01 0.3190585077E-02 0.5530302374E-01 after 702 steps, step: 0.0013997596 D,D2,D3,E+,E-,E,RMS= -0.13889E-01 -0.13807E-01 -0.13971E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.399E-02 predicted gradient component= -0.1734906618E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1380657534E-01 0.3994370481E-02 0.5020505580E-01 after 703 steps, step: 0.0018353501 D,D2,D3,E+,E-,E,RMS= -0.13883E-01 -0.13819E-01 -0.13946E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.598E-02 predicted gradient component= -0.1737282673E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1381865817E-01 0.5979815147E-02 0.8743853436E-01 after 704 steps, step: 0.0033825795 D,D2,D3,E+,E-,E,RMS= -0.13880E-01 -0.13827E-01 -0.13932E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.602E-02 predicted gradient component= -0.1735986643E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1382719402E-01 0.6019762614E-02 0.6173235007E-01 after 705 steps, step: 0.0043488086 D,D2,D3,E+,E-,E,RMS= -0.13881E-01 -0.13834E-01 -0.13928E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.286E-02 predicted gradient component= -0.1735247679E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1383406825E-01 0.2857349404E-02 0.4969058372E-01 after 706 steps, step: 0.0003694585 D,D2,D3,E+,E-,E,RMS= -0.13934E-01 -0.13839E-01 -0.14029E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.327E-02 predicted gradient component= -0.1734679245E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1383889527E-01 0.3266042436E-02 0.3488010152E-01 after 707 steps, step: 0.0003127578 D,D2,D3,E+,E-,E,RMS= -0.13917E-01 -0.13845E-01 -0.13989E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.321E-02 predicted gradient component= -0.1737612365E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1384525004E-01 0.3213750310E-02 0.4589855680E-01 after 708 steps, step: 0.0012327770 D,D2,D3,E+,E-,E,RMS= -0.13934E-01 -0.13851E-01 -0.14017E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.606E-02 predicted gradient component= -0.1736327704E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1385149586E-01 0.6059870685E-02 0.4509131511E-01 after 709 steps, step: 0.0021530831 D,D2,D3,E+,E-,E,RMS= -0.13992E-01 -0.13859E-01 -0.14125E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.327E-02 predicted gradient component= -0.1735588739E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1385916535E-01 0.3267628887E-02 0.5533873822E-01 after 710 steps, step: 0.0013439109 D,D2,D3,E+,E-,E,RMS= -0.13958E-01 -0.13865E-01 -0.14050E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.346E-02 predicted gradient component= -0.1738180799E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1386535396E-01 0.3463499837E-02 0.4463360946E-01 after 711 steps, step: 0.0010647488 D,D2,D3,E+,E-,E,RMS= -0.13982E-01 -0.13875E-01 -0.14088E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.484E-02 predicted gradient component= -0.1736657396E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1387486458E-01 0.4841307217E-02 0.6854568167E-01 after 712 steps, step: 0.0024186931 D,D2,D3,E+,E-,E,RMS= -0.13968E-01 -0.13884E-01 -0.14052E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.956E-02 predicted gradient component= -0.1736407285E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1388350575E-01 0.9556618378E-02 0.6224053155E-01 after 713 steps, step: 0.0047421916 D,D2,D3,E+,E-,E,RMS= -0.14001E-01 -0.13896E-01 -0.14106E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.426E-02 predicted gradient component= -0.1737191724E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1389595358E-01 0.4255598315E-02 0.8957883809E-01 after 714 steps, step: 0.0011262794 D,D2,D3,E+,E-,E,RMS= -0.13973E-01 -0.13904E-01 -0.14041E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.329E-02 predicted gradient component= -0.1737805633E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390382463E-01 0.3289140559E-02 0.5661069623E-01 after 715 steps, step: 0.0012591849 D,D2,D3,E+,E-,E,RMS= -0.13966E-01 -0.13910E-01 -0.14023E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.345E-02 predicted gradient component= -0.1737134880E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390972761E-01 0.3450855576E-02 0.4243779754E-01 after 716 steps, step: 0.0016004181 D,D2,D3,E+,E-,E,RMS= -0.14050E-01 -0.13913E-01 -0.14188E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.975E-02 predicted gradient component= -0.1737248567E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1391251054E-01 0.9745757603E-02 0.2000304015E-01 after 717 steps, step: 0.0032658810 D,D2,D3,E+,E-,E,RMS= -0.13991E-01 -0.13923E-01 -0.14059E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.310E-02 predicted gradient component= -0.1738874289E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392282115E-01 0.3101433322E-02 0.7405544628E-01 after 718 steps, step: 0.0007496399 D,D2,D3,E+,E-,E,RMS= -0.14018E-01 -0.13926E-01 -0.14110E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.221E-02 predicted gradient component= -0.1736066224E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392565368E-01 0.2214633685E-02 0.2034041987E-01 after 719 steps, step: 0.0002794726 D,D2,D3,E+,E-,E,RMS= -0.13991E-01 -0.13930E-01 -0.14053E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.292E-02 predicted gradient component= -0.1736952981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392975840E-01 0.2917148869E-02 0.2946728509E-01 after 720 steps, step: 0.0009648982 D,D2,D3,E+,E-,E,RMS= -0.14029E-01 -0.13936E-01 -0.14122E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.352E-02 predicted gradient component= -0.1739329036E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1393576416E-01 0.3521073731E-02 0.4309595585E-01 after 721 steps, step: 0.0013544552 D,D2,D3,E+,E-,E,RMS= -0.14010E-01 -0.13939E-01 -0.14081E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.732E-02 predicted gradient component= -0.1737259936E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1393897911E-01 0.7315099392E-02 0.2306447792E-01 after 722 steps, step: 0.0025785956 D,D2,D3,E+,E-,E,RMS= -0.14049E-01 -0.13946E-01 -0.14151E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.259E-02 predicted gradient component= -0.1738067112E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394554616E-01 0.2592641307E-02 0.4709069035E-01 after 723 steps, step: 0.0003128995 D,D2,D3,E+,E-,E,RMS= -0.14043E-01 -0.13948E-01 -0.14138E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.243E-02 predicted gradient component= -0.1737544153E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394802213E-01 0.2434630823E-02 0.1775140686E-01 after 724 steps, step: 0.0000499571 D,D2,D3,E+,E-,E,RMS= -0.14035E-01 -0.13953E-01 -0.14117E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.284E-02 predicted gradient component= -0.1737532784E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1395342069E-01 0.2839175688E-02 0.3868986412E-01 after 725 steps, step: 0.0007472239 D,D2,D3,E+,E-,E,RMS= -0.14048E-01 -0.13957E-01 -0.14139E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.657E-02 predicted gradient component= -0.1736930244E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1395684533E-01 0.6566389034E-02 0.2453732541E-01 after 726 steps, step: 0.0018086240 D,D2,D3,E+,E-,E,RMS= -0.14042E-01 -0.13963E-01 -0.14121E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.305E-02 predicted gradient component= -0.1734667876E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1396273698E-01 0.3049903510E-02 0.4219552225E-01 after 727 steps, step: 0.0007307020 D,D2,D3,E+,E-,E,RMS= -0.14042E-01 -0.13967E-01 -0.14117E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.244E-02 predicted gradient component= -0.1735088517E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1396744698E-01 0.2441014227E-02 0.3372127775E-01 after 728 steps, step: 0.0013205242 D,D2,D3,E+,E-,E,RMS= -0.14078E-01 -0.13971E-01 -0.14185E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.308E-02 predicted gradient component= -0.1737589628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397148938E-01 0.3083631224E-02 0.2893321749E-01 after 729 steps, step: 0.0015237314 D,D2,D3,E+,E-,E,RMS= -0.14083E-01 -0.13976E-01 -0.14189E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.833E-02 predicted gradient component= -0.1737430466E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397595249E-01 0.8328729733E-02 0.3193420992E-01 after 730 steps, step: 0.0033816292 D,D2,D3,E+,E-,E,RMS= -0.14075E-01 -0.13984E-01 -0.14167E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.344E-02 predicted gradient component= -0.1734599664E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1398405473E-01 0.3442590855E-02 0.5793910558E-01 after 731 steps, step: 0.0014120162 D,D2,D3,E+,E-,E,RMS= -0.14117E-01 -0.13988E-01 -0.14246E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.244E-02 predicted gradient component= -0.1735065780E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1398807778E-01 0.2444146304E-02 0.2876058775E-01 after 732 steps, step: 0.0005947302 D,D2,D3,E+,E-,E,RMS= -0.14066E-01 -0.13992E-01 -0.14140E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.293E-02 predicted gradient component= -0.1735372734E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1399207700E-01 0.2933548171E-02 0.2858200981E-01 after 733 steps, step: 0.0008917294 D,D2,D3,E+,E-,E,RMS= -0.14152E-01 -0.13999E-01 -0.14305E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.331E-02 predicted gradient component= -0.1735725164E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1399896409E-01 0.3310215908E-02 0.4919713115E-01 after 734 steps, step: 0.0015937187 D,D2,D3,E+,E-,E,RMS= -0.14072E-01 -0.14000E-01 -0.14144E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.843E-02 predicted gradient component= -0.1735759270E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1399958364E-01 0.8428369454E-02 0.4425489189E-02 after 735 steps, step: 0.0035613173 D,D2,D3,E+,E-,E,RMS= -0.14092E-01 -0.14008E-01 -0.14176E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.217E-02 predicted gradient component= -0.1735611477E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1400787117E-01 0.2172577435E-02 0.5916340571E-01 after 736 steps, step: 0.0001007869 D,D2,D3,E+,E-,E,RMS= -0.14084E-01 -0.14010E-01 -0.14157E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.185E-02 predicted gradient component= -0.1736009381E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1400968971E-01 0.1846595861E-02 0.1298061055E-01 after 737 steps, step: 0.0000819009 D,D2,D3,E+,E-,E,RMS= -0.14075E-01 -0.14015E-01 -0.14136E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.299E-02 predicted gradient component= -0.1734372290E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1401508577E-01 0.2989679163E-02 0.3850180804E-01 after 738 steps, step: 0.0013781972 D,D2,D3,E+,E-,E,RMS= -0.14141E-01 -0.14016E-01 -0.14266E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.751E-02 predicted gradient component= -0.1735156729E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1401618811E-01 0.7509290684E-02 0.7864725845E-02 after 739 steps, step: 0.0032236252 D,D2,D3,E+,E-,E,RMS= -0.14125E-01 -0.14022E-01 -0.14228E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.259E-02 predicted gradient component= -0.1736520971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402209380E-01 0.2585201371E-02 0.4211706266E-01 after 740 steps, step: 0.0000578649 D,D2,D3,E+,E-,E,RMS= -0.14074E-01 -0.14024E-01 -0.14123E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.192E-02 predicted gradient component= -0.1734190391E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402424545E-01 0.1915973620E-02 0.1534234855E-01 after 741 steps, step: 0.0007824511 D,D2,D3,E+,E-,E,RMS= -0.14111E-01 -0.14027E-01 -0.14195E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.206E-02 predicted gradient component= -0.1737805633E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402691003E-01 0.2060234572E-02 0.1899618068E-01 after 742 steps, step: 0.0016509835 D,D2,D3,E+,E-,E,RMS= -0.14124E-01 -0.14031E-01 -0.14217E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.255E-02 predicted gradient component= -0.1734940724E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1403142401E-01 0.2550048370E-02 0.3217048291E-01 after 743 steps, step: 0.0016561350 D,D2,D3,E+,E-,E,RMS= -0.14115E-01 -0.14033E-01 -0.14197E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.560E-02 predicted gradient component= -0.1734542820E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1403279243E-01 0.5600590357E-02 0.9751612346E-02 after 744 steps, step: 0.0028696238 D,D2,D3,E+,E-,E,RMS= -0.14127E-01 -0.14037E-01 -0.14216E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.200E-02 predicted gradient component= -0.1737589628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1403730773E-01 0.2002613280E-02 0.3216640727E-01 after 745 steps, step: 0.0009547728 D,D2,D3,E+,E-,E,RMS= -0.14075E-01 -0.14039E-01 -0.14112E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.191E-02 predicted gradient component= -0.1734451871E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1403912893E-01 0.1907153641E-02 0.1297234239E-01 after 746 steps, step: 0.0004433244 D,D2,D3,E+,E-,E,RMS= -0.14130E-01 -0.14043E-01 -0.14218E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.227E-02 predicted gradient component= -0.1736975719E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404275398E-01 0.2265599978E-02 0.2581439208E-01 after 747 steps, step: 0.0001506014 D,D2,D3,E+,E-,E,RMS= -0.14149E-01 -0.14044E-01 -0.14255E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.614E-02 predicted gradient component= -0.1735656951E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404414767E-01 0.6139150908E-02 0.9923647475E-02 after 748 steps, step: 0.0008212648 D,D2,D3,E+,E-,E,RMS= -0.14117E-01 -0.14048E-01 -0.14186E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.181E-02 predicted gradient component= -0.1734747457E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404815292E-01 0.1814366544E-02 0.2851082961E-01 after 749 steps, step: 0.0004797164 D,D2,D3,E+,E-,E,RMS= -0.14134E-01 -0.14050E-01 -0.14217E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.146E-02 predicted gradient component= -0.1735668320E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404965893E-01 0.1460992990E-02 0.1071916909E-01 after 750 steps, step: 0.0006552595 D,D2,D3,E+,E-,E,RMS= -0.14143E-01 -0.14052E-01 -0.14233E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.210E-02 predicted gradient component= -0.1734758825E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405199233E-01 0.2096812045E-02 0.1660550832E-01 after 751 steps, step: 0.0014455408 D,D2,D3,E+,E-,E,RMS= -0.14107E-01 -0.14055E-01 -0.14160E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.371E-02 predicted gradient component= -0.1737146249E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405456894E-01 0.3706949103E-02 0.1833287612E-01 after 752 steps, step: 0.0019049026 D,D2,D3,E+,E-,E,RMS= -0.14148E-01 -0.14058E-01 -0.14239E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.210E-02 predicted gradient component= -0.1734588295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405752574E-01 0.2100992919E-02 0.2103358594E-01 after 753 steps, step: 0.0016270056 D,D2,D3,E+,E-,E,RMS= -0.14122E-01 -0.14059E-01 -0.14184E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.148E-02 predicted gradient component= -0.1734940724E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405928046E-01 0.1480135502E-02 0.1248086658E-01 after 754 steps, step: 0.0004245994 D,D2,D3,E+,E-,E,RMS= -0.14159E-01 -0.14061E-01 -0.14258E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.176E-02 predicted gradient component= -0.1733565114E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406124283E-01 0.1761360657E-02 0.1395590549E-01 after 755 steps, step: 0.0004832772 D,D2,D3,E+,E-,E,RMS= -0.14145E-01 -0.14063E-01 -0.14228E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.412E-02 predicted gradient component= -0.1733417321E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406268982E-01 0.4122974914E-02 0.1028956344E-01 after 756 steps, step: 0.0010712915 D,D2,D3,E+,E-,E,RMS= -0.14129E-01 -0.14065E-01 -0.14194E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.185E-02 predicted gradient component= -0.1734565558E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406467299E-01 0.1854251472E-02 0.1410033185E-01 after 757 steps, step: 0.0001612088 D,D2,D3,E+,E-,E,RMS= -0.14170E-01 -0.14066E-01 -0.14274E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.127E-02 predicted gradient component= -0.1734986199E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406557993E-01 0.1269124891E-02 0.6447923599E-02 after 758 steps, step: 0.0001824817 D,D2,D3,E+,E-,E,RMS= -0.14152E-01 -0.14066E-01 -0.14237E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.149E-02 predicted gradient component= -0.1735588739E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406637780E-01 0.1485677686E-02 0.5672226081E-02 after 759 steps, step: 0.0002657625 D,D2,D3,E+,E-,E,RMS= -0.14145E-01 -0.14068E-01 -0.14222E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.207E-02 predicted gradient component= -0.1735782007E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406837674E-01 0.2065612667E-02 0.1420870963E-01 after 760 steps, step: 0.0006883847 D,D2,D3,E+,E-,E,RMS= -0.14203E-01 -0.14069E-01 -0.14338E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.536E-02 predicted gradient component= -0.1731609700E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406864108E-01 0.5362994095E-02 0.1878916686E-02 after 761 steps, step: 0.0011910496 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14072E-01 -0.14344E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.193E-02 predicted gradient component= -0.1738044375E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407159136E-01 0.1929720422E-02 0.2096627440E-01 after 762 steps, step: 0.0000270609 D,D2,D3,E+,E-,E,RMS= -0.14154E-01 -0.14073E-01 -0.14234E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.132E-02 predicted gradient component= -0.1736941613E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407267706E-01 0.1323788993E-02 0.7714886673E-02 after 763 steps, step: 0.0000914584 D,D2,D3,E+,E-,E,RMS= -0.14199E-01 -0.14074E-01 -0.14324E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.160E-02 predicted gradient component= -0.1732530563E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407407804E-01 0.1600290351E-02 0.9954336368E-02 after 764 steps, step: 0.0003337126 D,D2,D3,E+,E-,E,RMS= -0.14178E-01 -0.14076E-01 -0.14280E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.182E-02 predicted gradient component= -0.1733997124E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407612793E-01 0.1818239532E-02 0.1456291611E-01 after 765 steps, step: 0.0005856362 D,D2,D3,E+,E-,E,RMS= -0.14155E-01 -0.14076E-01 -0.14234E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.472E-02 predicted gradient component= -0.1734247235E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407622706E-01 0.4718355697E-02 0.7042147285E-03 after 766 steps, step: 0.0011518764 D,D2,D3,E+,E-,E,RMS= -0.14194E-01 -0.14079E-01 -0.14310E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.117E-02 predicted gradient component= -0.1735213573E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407876529E-01 0.1167717038E-02 0.1802876407E-01 after 767 steps, step: 0.0000680393 D,D2,D3,E+,E-,E,RMS= -0.14193E-01 -0.14079E-01 -0.14307E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.100E-02 predicted gradient component= -0.1734474608E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407919118E-01 0.1001892610E-02 0.3024981172E-02 after 768 steps, step: 0.0000513012 D,D2,D3,E+,E-,E,RMS= -0.14164E-01 -0.14081E-01 -0.14246E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.116E-02 predicted gradient component= -0.1735588739E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408065712E-01 0.1161647979E-02 0.1041106507E-01 after 769 steps, step: 0.0004019450 D,D2,D3,E+,E-,E,RMS= -0.14174E-01 -0.14081E-01 -0.14268E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.413E-02 predicted gradient component= -0.1734076704E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408053800E-01 0.4130321550E-02 0.8460214504E-03 after 770 steps, step: 0.0006080164 D,D2,D3,E+,E-,E,RMS= -0.14145E-01 -0.14082E-01 -0.14208E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.130E-02 predicted gradient component= -0.1735236310E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408230722E-01 0.1296583885E-02 0.1256344701E-01 after 771 steps, step: 0.0001513941 D,D2,D3,E+,E-,E,RMS= -0.14105E-01 -0.14083E-01 -0.14128E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.943E-03 predicted gradient component= -0.1734849775E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408288911E-01 0.9426011038E-03 0.4131847522E-02 after 772 steps, step: 0.0001919137 D,D2,D3,E+,E-,E,RMS= -0.14164E-01 -0.14084E-01 -0.14244E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.123E-02 predicted gradient component= -0.1733928912E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408417419E-01 0.1228420786E-02 0.9124285846E-02 after 773 steps, step: 0.0006472071 D,D2,D3,E+,E-,E,RMS= -0.14174E-01 -0.14086E-01 -0.14261E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-02 predicted gradient component= -0.1735872956E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408568759E-01 0.1500293928E-02 0.1074427702E-01 after 774 steps, step: 0.0007827030 D,D2,D3,E+,E-,E,RMS= -0.14180E-01 -0.14085E-01 -0.14275E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.510E-02 predicted gradient component= -0.1736293598E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408450820E-01 0.5095343241E-02 0.8373687968E-02 after 775 steps, step: 0.0015429030 D,D2,D3,E+,E-,E,RMS= -0.14204E-01 -0.14087E-01 -0.14322E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.919E-03 predicted gradient component= -0.1736145805E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408738302E-01 0.9188121540E-03 0.2040704393E-01 after 776 steps, step: 0.0005856313 D,D2,D3,E+,E-,E,RMS= -0.14170E-01 -0.14088E-01 -0.14252E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.866E-03 predicted gradient component= -0.1735315891E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408769635E-01 0.8664960126E-03 0.2224159952E-02 after 777 steps, step: 0.0000948610 D,D2,D3,E+,E-,E,RMS= -0.14181E-01 -0.14089E-01 -0.14273E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.134E-02 predicted gradient component= -0.1735008937E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408907597E-01 0.1340757899E-02 0.9792137612E-02 after 778 steps, step: 0.0000927572 D,D2,D3,E+,E-,E,RMS= -0.14200E-01 -0.14089E-01 -0.14310E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.380E-02 predicted gradient component= -0.1734315447E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408946025E-01 0.3800235882E-02 0.2727421519E-02 after 779 steps, step: 0.0003329605 D,D2,D3,E+,E-,E,RMS= -0.14174E-01 -0.14091E-01 -0.14257E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.138E-02 predicted gradient component= -0.1734838406E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409106851E-01 0.1378284313E-02 0.1141333616E-01 after 780 steps, step: 0.0001720170 D,D2,D3,E+,E-,E,RMS= -0.14189E-01 -0.14092E-01 -0.14286E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.997E-03 predicted gradient component= -0.1734645139E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409173565E-01 0.9967359633E-03 0.4734276746E-02 after 781 steps, step: 0.0002848979 D,D2,D3,E+,E-,E,RMS= -0.14166E-01 -0.14092E-01 -0.14239E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.117E-02 predicted gradient component= -0.1733155841E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409248143E-01 0.1168144280E-02 0.5292035339E-02 after 782 steps, step: 0.0004363876 D,D2,D3,E+,E-,E,RMS= -0.14210E-01 -0.14094E-01 -0.14326E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.162E-02 predicted gradient component= -0.1734417765E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409374530E-01 0.1618525801E-02 0.8967550762E-02 after 783 steps, step: 0.0005734711 D,D2,D3,E+,E-,E,RMS= -0.14186E-01 -0.14094E-01 -0.14278E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.240E-02 predicted gradient component= -0.1733815225E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409436201E-01 0.2397510868E-02 0.4375590698E-02 after 784 steps, step: 0.0010093501 D,D2,D3,E+,E-,E,RMS= -0.14192E-01 -0.14095E-01 -0.14289E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.915E-03 predicted gradient component= -0.1735429578E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409536646E-01 0.9154479068E-03 0.7126075585E-02 after 785 steps, step: 0.0002477979 D,D2,D3,E+,E-,E,RMS= -0.14155E-01 -0.14096E-01 -0.14214E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.985E-03 predicted gradient component= -0.1735179467E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409579075E-01 0.9849009835E-03 0.3010099669E-02 after 786 steps, step: 0.0001397310 D,D2,D3,E+,E-,E,RMS= -0.14171E-01 -0.14097E-01 -0.14246E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.122E-02 predicted gradient component= -0.1734701982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409678635E-01 0.1216479548E-02 0.7062582775E-02 after 787 steps, step: 0.0000775307 D,D2,D3,E+,E-,E,RMS= -0.14184E-01 -0.14097E-01 -0.14270E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.303E-02 predicted gradient component= -0.1734997568E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409739777E-01 0.3031697782E-02 0.4337129373E-02 after 788 steps, step: 0.0002390830 D,D2,D3,E+,E-,E,RMS= -0.14172E-01 -0.14099E-01 -0.14246E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-02 predicted gradient component= -0.1735975275E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409859788E-01 0.1059046826E-02 0.8512213919E-02 after 789 steps, step: 0.0001991559 D,D2,D3,E+,E-,E,RMS= -0.14198E-01 -0.14099E-01 -0.14297E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.898E-03 predicted gradient component= -0.1735440947E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409912835E-01 0.8977272344E-03 0.3762493160E-02 after 790 steps, step: 0.0002075975 D,D2,D3,E+,E-,E,RMS= -0.14162E-01 -0.14100E-01 -0.14224E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.130E-02 predicted gradient component= -0.1734974830E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410002683E-01 0.1296223724E-02 0.6372123928E-02 after 791 steps, step: 0.0004989889 D,D2,D3,E+,E-,E,RMS= -0.14189E-01 -0.14100E-01 -0.14278E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.340E-02 predicted gradient component= -0.1734724719E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410044581E-01 0.3404280059E-02 0.2971404851E-02 after 792 steps, step: 0.0007682171 D,D2,D3,E+,E-,E,RMS= -0.14173E-01 -0.14102E-01 -0.14245E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.135E-02 predicted gradient component= -0.1733451427E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410166446E-01 0.1354811898E-02 0.8641934537E-02 after 793 steps, step: 0.0000876516 D,D2,D3,E+,E-,E,RMS= -0.14168E-01 -0.14102E-01 -0.14234E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.864E-03 predicted gradient component= -0.1733963018E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410236373E-01 0.8637329832E-03 0.4958501243E-02 after 794 steps, step: 0.0001543690 D,D2,D3,E+,E-,E,RMS= -0.14157E-01 -0.14103E-01 -0.14211E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.108E-02 predicted gradient component= -0.1734326815E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410290970E-01 0.1081800228E-02 0.3871339012E-02 after 795 steps, step: 0.0002292652 D,D2,D3,E+,E-,E,RMS= -0.14191E-01 -0.14104E-01 -0.14278E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.130E-02 predicted gradient component= -0.1732053079E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410390069E-01 0.1301857608E-02 0.7026367873E-02 after 796 steps, step: 0.0003502866 D,D2,D3,E+,E-,E,RMS= -0.14191E-01 -0.14104E-01 -0.14279E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.364E-02 predicted gradient component= -0.1735702426E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410396141E-01 0.3642760219E-02 0.4305025976E-03 after 797 steps, step: 0.0007004817 D,D2,D3,E+,E-,E,RMS= -0.14197E-01 -0.14105E-01 -0.14289E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.874E-03 predicted gradient component= -0.1732223609E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410538543E-01 0.8743301506E-03 0.1009556586E-01 after 798 steps, step: 0.0000227340 D,D2,D3,E+,E-,E,RMS= -0.14187E-01 -0.14106E-01 -0.14269E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.701E-03 predicted gradient component= -0.1734008492E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410565705E-01 0.7010206709E-03 0.1925623227E-02 after 799 steps, step: 0.0000519146 D,D2,D3,E+,E-,E,RMS= -0.14143E-01 -0.14106E-01 -0.14179E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.731E-03 predicted gradient component= -0.1734008492E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410624885E-01 0.7309230754E-03 0.4195325372E-02 after 800 steps, step: 0.0001308860 D,D2,D3,E+,E-,E,RMS= -0.14222E-01 -0.14106E-01 -0.14338E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.247E-02 predicted gradient component= -0.1734906618E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410632900E-01 0.2473500412E-02 0.5681340218E-03 after 801 steps, step: 0.0002574598 D,D2,D3,E+,E-,E,RMS= -0.14185E-01 -0.14107E-01 -0.14263E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.925E-03 predicted gradient component= -0.1734611033E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410699661E-01 0.9248985868E-03 0.4732507131E-02 after 802 steps, step: 0.0000752235 D,D2,D3,E+,E-,E,RMS= -0.14188E-01 -0.14107E-01 -0.14269E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.662E-03 predicted gradient component= -0.1736077593E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410732075E-01 0.6620422817E-03 0.2297655395E-02 after 803 steps, step: 0.0001240499 D,D2,D3,E+,E-,E,RMS= -0.14201E-01 -0.14108E-01 -0.14294E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.969E-03 predicted gradient component= -0.1734963462E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410782781E-01 0.9692140571E-03 0.3594206012E-02 after 804 steps, step: 0.0002920399 D,D2,D3,E+,E-,E,RMS= -0.14144E-01 -0.14109E-01 -0.14179E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.133E-02 predicted gradient component= -0.1734588295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410859289E-01 0.1326911983E-02 0.5422791981E-02 after 805 steps, step: 0.0004230576 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14109E-01 -0.14307E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.213E-02 predicted gradient component= -0.1734690613E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410923173E-01 0.2130414079E-02 0.4527829687E-02 after 806 steps, step: 0.0008987740 D,D2,D3,E+,E-,E,RMS= -0.14186E-01 -0.14110E-01 -0.14263E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.809E-03 predicted gradient component= -0.1734838406E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411006151E-01 0.8085824719E-03 0.5880737293E-02 after 807 steps, step: 0.0000240783 D,D2,D3,E+,E-,E,RMS= -0.14183E-01 -0.14110E-01 -0.14255E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.929E-03 predicted gradient component= -0.1735645583E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411045535E-01 0.9294460019E-03 0.2791135407E-02 after 808 steps, step: 0.0000497062 D,D2,D3,E+,E-,E,RMS= -0.14158E-01 -0.14111E-01 -0.14205E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.113E-02 predicted gradient component= -0.1736373179E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411108162E-01 0.1130635464E-02 0.4438137272E-02 after 809 steps, step: 0.0000997276 D,D2,D3,E+,E-,E,RMS= -0.14220E-01 -0.14111E-01 -0.14328E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.274E-02 predicted gradient component= -0.1736032118E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411141165E-01 0.2743960777E-02 0.2338745008E-02 after 810 steps, step: 0.0003433508 D,D2,D3,E+,E-,E,RMS= -0.14230E-01 -0.14112E-01 -0.14348E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.107E-02 predicted gradient component= -0.1735452315E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411231907E-01 0.1072084537E-02 0.6429993623E-02 after 811 steps, step: 0.0000980260 D,D2,D3,E+,E-,E,RMS= -0.14224E-01 -0.14113E-01 -0.14335E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.928E-03 predicted gradient component= -0.1736134436E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411280096E-01 0.9282282870E-03 0.3414570501E-02 after 812 steps, step: 0.0001741707 D,D2,D3,E+,E-,E,RMS= -0.14189E-01 -0.14113E-01 -0.14264E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.117E-02 predicted gradient component= -0.1735679689E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411343865E-01 0.1170976642E-02 0.4518285247E-02 after 813 steps, step: 0.0003370953 D,D2,D3,E+,E-,E,RMS= -0.14215E-01 -0.14114E-01 -0.14317E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.249E-02 predicted gradient component= -0.1734611033E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411428960E-01 0.2493396457E-02 0.6028971021E-02 after 814 steps, step: 0.0006054113 D,D2,D3,E+,E-,E,RMS= -0.14158E-01 -0.14115E-01 -0.14201E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.126E-02 predicted gradient component= -0.1733849331E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411533999E-01 0.1260321358E-02 0.7441492124E-02 after 815 steps, step: 0.0004638007 D,D2,D3,E+,E-,E,RMS= -0.14229E-01 -0.14116E-01 -0.14341E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-02 predicted gradient component= -0.1736066224E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411605897E-01 0.1052507152E-02 0.5093358116E-02 after 816 steps, step: 0.0002154235 D,D2,D3,E+,E-,E,RMS= -0.14188E-01 -0.14117E-01 -0.14259E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.132E-02 predicted gradient component= -0.1736736976E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411707837E-01 0.1320088417E-02 0.7221014716E-02 after 817 steps, step: 0.0003807891 D,D2,D3,E+,E-,E,RMS= -0.14222E-01 -0.14118E-01 -0.14326E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.307E-02 predicted gradient component= -0.1735622845E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411799373E-01 0.3070449874E-02 0.6483643563E-02 after 818 steps, step: 0.0006400547 D,D2,D3,E+,E-,E,RMS= -0.14169E-01 -0.14119E-01 -0.14219E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-02 predicted gradient component= -0.1734804300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411920626E-01 0.1503181069E-02 0.8587813504E-02 after 819 steps, step: 0.0003585584 D,D2,D3,E+,E-,E,RMS= -0.14243E-01 -0.14120E-01 -0.14365E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.945E-03 predicted gradient component= -0.1734531452E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411992970E-01 0.9448347483E-03 0.5123547319E-02 after 820 steps, step: 0.0002604818 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14120E-01 -0.14308E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.111E-02 predicted gradient component= -0.1735907063E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412046299E-01 0.1113481931E-02 0.3776741489E-02 after 821 steps, step: 0.0002504263 D,D2,D3,E+,E-,E,RMS= -0.14176E-01 -0.14121E-01 -0.14231E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.215E-02 predicted gradient component= -0.1733212684E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412134855E-01 0.2150337350E-02 0.6271050276E-02 after 822 steps, step: 0.0004921512 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14122E-01 -0.14293E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.128E-02 predicted gradient component= -0.1735293154E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412232513E-01 0.1282104862E-02 0.6915171238E-02 after 823 steps, step: 0.0004623038 D,D2,D3,E+,E-,E,RMS= -0.14170E-01 -0.14123E-01 -0.14218E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.984E-03 predicted gradient component= -0.1735998012E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412309471E-01 0.9839818974E-03 0.5449094608E-02 after 824 steps, step: 0.0002916272 D,D2,D3,E+,E-,E,RMS= -0.14227E-01 -0.14124E-01 -0.14330E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.130E-02 predicted gradient component= -0.1734986199E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412400744E-01 0.1301287308E-02 0.6462213664E-02 after 825 steps, step: 0.0004041182 D,D2,D3,E+,E-,E,RMS= -0.14202E-01 -0.14125E-01 -0.14279E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.217E-02 predicted gradient component= -0.1736430022E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412499827E-01 0.2167629400E-02 0.7014753325E-02 after 826 steps, step: 0.0005573332 D,D2,D3,E+,E-,E,RMS= -0.14216E-01 -0.14126E-01 -0.14306E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.152E-02 predicted gradient component= -0.1733747013E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412612821E-01 0.1521882459E-02 0.7998945317E-02 after 827 steps, step: 0.0002834427 D,D2,D3,E+,E-,E,RMS= -0.14216E-01 -0.14127E-01 -0.14304E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.120E-02 predicted gradient component= -0.1737112143E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412730881E-01 0.1199340808E-02 0.8356854054E-02 after 828 steps, step: 0.0003712997 D,D2,D3,E+,E-,E,RMS= -0.14231E-01 -0.14128E-01 -0.14334E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.148E-02 predicted gradient component= -0.1734804300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412800048E-01 0.1477413246E-02 0.4895776844E-02 after 829 steps, step: 0.0002078079 D,D2,D3,E+,E-,E,RMS= -0.14258E-01 -0.14129E-01 -0.14387E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.114E-02 predicted gradient component= -0.1737885214E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412883550E-01 0.1139478405E-02 0.5909976135E-02 after 830 steps, step: 0.0002172080 D,D2,D3,E+,E-,E,RMS= -0.14227E-01 -0.14130E-01 -0.14325E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.192E-02 predicted gradient component= -0.1734576927E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412970617E-01 0.1922357065E-02 0.6162011011E-02 after 831 steps, step: 0.0002995125 D,D2,D3,E+,E-,E,RMS= -0.14223E-01 -0.14130E-01 -0.14316E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.134E-02 predicted gradient component= -0.1736930244E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413042801E-01 0.1344570992E-02 0.5108408770E-02 after 832 steps, step: 0.0001266660 D,D2,D3,E+,E-,E,RMS= -0.14215E-01 -0.14131E-01 -0.14299E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-02 predicted gradient component= -0.1734360922E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413092141E-01 0.1119227280E-02 0.3491655180E-02 after 833 steps, step: 0.0000287735 D,D2,D3,E+,E-,E,RMS= -0.14221E-01 -0.14132E-01 -0.14310E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-02 predicted gradient component= -0.1736918875E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413192018E-01 0.1053362885E-02 0.7067448109E-02 after 834 steps, step: 0.0000814015 D,D2,D3,E+,E-,E,RMS= -0.14193E-01 -0.14132E-01 -0.14253E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.345E-02 predicted gradient component= -0.1738987976E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413246679E-01 0.3453829376E-02 0.3867735683E-02 after 835 steps, step: 0.0003463621 D,D2,D3,E+,E-,E,RMS= -0.14210E-01 -0.14134E-01 -0.14286E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.142E-02 predicted gradient component= -0.1736168542E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413381510E-01 0.1419810173E-02 0.9539631972E-02 after 836 steps, step: 0.0000944135 D,D2,D3,E+,E-,E,RMS= -0.14243E-01 -0.14135E-01 -0.14351E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.939E-03 predicted gradient component= -0.1736395916E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413468618E-01 0.9386860591E-03 0.6162719048E-02 after 837 steps, step: 0.0002255482 D,D2,D3,E+,E-,E,RMS= -0.14200E-01 -0.14135E-01 -0.14265E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.115E-02 predicted gradient component= -0.1735850219E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413531309E-01 0.1152166330E-02 0.4435074278E-02 after 838 steps, step: 0.0002585770 D,D2,D3,E+,E-,E,RMS= -0.14244E-01 -0.14137E-01 -0.14352E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.175E-02 predicted gradient component= -0.1737339517E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413652583E-01 0.1746985517E-02 0.8578744212E-02 after 839 steps, step: 0.0004556255 D,D2,D3,E+,E-,E,RMS= -0.14216E-01 -0.14137E-01 -0.14296E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.341E-02 predicted gradient component= -0.1735043043E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413709769E-01 0.3411958083E-02 0.4045100072E-02 after 840 steps, step: 0.0007971329 D,D2,D3,E+,E-,E,RMS= -0.14245E-01 -0.14139E-01 -0.14350E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.123E-02 predicted gradient component= -0.1737919320E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413854502E-01 0.1233252596E-02 0.1023679318E-01 after 841 steps, step: 0.0000953260 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14139E-01 -0.14288E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.114E-02 predicted gradient component= -0.1738010269E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413916226E-01 0.1141281287E-02 0.4365457665E-02 after 842 steps, step: 0.0000348696 D,D2,D3,E+,E-,E,RMS= -0.14215E-01 -0.14140E-01 -0.14291E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.143E-02 predicted gradient component= -0.1738146693E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414015904E-01 0.1427150762E-02 0.7049265855E-02 after 843 steps, step: 0.0001413141 D,D2,D3,E+,E-,E,RMS= -0.14221E-01 -0.14142E-01 -0.14300E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.181E-02 predicted gradient component= -0.1734667876E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414171657E-01 0.1814658666E-02 0.1101372865E-01 after 844 steps, step: 0.0004195816 D,D2,D3,E+,E-,E,RMS= -0.14239E-01 -0.14142E-01 -0.14336E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.205E-02 predicted gradient component= -0.1736918875E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414229600E-01 0.2052168526E-02 0.4097181827E-02 after 845 steps, step: 0.0005051876 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14143E-01 -0.14273E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.860E-03 predicted gradient component= -0.1737180355E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414311062E-01 0.8601172419E-03 0.5759831582E-02 after 846 steps, step: 0.0000359100 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14144E-01 -0.14285E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.866E-03 predicted gradient component= -0.1736418653E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414354513E-01 0.8659299565E-03 0.3072113504E-02 after 847 steps, step: 0.0000737482 D,D2,D3,E+,E-,E,RMS= -0.14219E-01 -0.14144E-01 -0.14294E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.145E-02 predicted gradient component= -0.1737373623E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414434404E-01 0.1445614931E-02 0.5648289668E-02 after 848 steps, step: 0.0003236818 D,D2,D3,E+,E-,E,RMS= -0.14251E-01 -0.14145E-01 -0.14357E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.213E-02 predicted gradient component= -0.1735713795E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414507927E-01 0.2130573105E-02 0.5197757198E-02 after 849 steps, step: 0.0005756245 D,D2,D3,E+,E-,E,RMS= -0.14235E-01 -0.14146E-01 -0.14325E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.107E-02 predicted gradient component= -0.1736100330E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414588196E-01 0.1068852613E-02 0.5674364334E-02 after 850 steps, step: 0.0002029701 D,D2,D3,E+,E-,E,RMS= -0.14174E-01 -0.14147E-01 -0.14201E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-02 predicted gradient component= -0.1739215350E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414659012E-01 0.1064925165E-02 0.5005903760E-02 after 851 steps, step: 0.0002956715 D,D2,D3,E+,E-,E,RMS= -0.14223E-01 -0.14147E-01 -0.14298E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.124E-02 predicted gradient component= -0.1736373179E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414725444E-01 0.1241957280E-02 0.4695763504E-02 after 852 steps, step: 0.0003609856 D,D2,D3,E+,E-,E,RMS= -0.14251E-01 -0.14148E-01 -0.14355E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.317E-02 predicted gradient component= -0.1734292709E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414755263E-01 0.3166032486E-02 0.2107649577E-02 after 853 steps, step: 0.0008472759 D,D2,D3,E+,E-,E,RMS= -0.14212E-01 -0.14149E-01 -0.14275E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.987E-03 predicted gradient component= -0.1737987532E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414878061E-01 0.9871108069E-03 0.8679069342E-02 after 854 steps, step: 0.0000313515 D,D2,D3,E+,E-,E,RMS= -0.14219E-01 -0.14149E-01 -0.14288E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.776E-03 predicted gradient component= -0.1736020749E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414920717E-01 0.7757521620E-03 0.3014741815E-02 after 855 steps, step: 0.0000372249 D,D2,D3,E+,E-,E,RMS= -0.14294E-01 -0.14150E-01 -0.14438E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-02 predicted gradient component= -0.1739294930E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414975679E-01 0.1053508260E-02 0.3884304486E-02 after 856 steps, step: 0.0001768699 D,D2,D3,E+,E-,E,RMS= -0.14205E-01 -0.14150E-01 -0.14260E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.217E-02 predicted gradient component= -0.1734827038E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415037189E-01 0.2172828762E-02 0.4346880072E-02 after 857 steps, step: 0.0003217951 D,D2,D3,E+,E-,E,RMS= -0.14241E-01 -0.14151E-01 -0.14331E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.117E-02 predicted gradient component= -0.1737578259E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415116879E-01 0.1169929370E-02 0.5631333365E-02 after 858 steps, step: 0.0002311556 D,D2,D3,E+,E-,E,RMS= -0.14219E-01 -0.14152E-01 -0.14286E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.935E-03 predicted gradient component= -0.1737168986E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415180337E-01 0.9354106813E-03 0.4484112298E-02 after 859 steps, step: 0.0002092779 D,D2,D3,E+,E-,E,RMS= -0.14199E-01 -0.14152E-01 -0.14247E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.113E-02 predicted gradient component= -0.1738430910E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415243816E-01 0.1131889984E-02 0.4485391296E-02 after 860 steps, step: 0.0002517564 D,D2,D3,E+,E-,E,RMS= -0.14248E-01 -0.14153E-01 -0.14343E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.265E-02 predicted gradient component= -0.1737521416E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415311790E-01 0.2647597910E-02 0.4802702735E-02 after 861 steps, step: 0.0004867126 D,D2,D3,E+,E-,E,RMS= -0.14218E-01 -0.14154E-01 -0.14282E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.134E-02 predicted gradient component= -0.1736725608E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415411496E-01 0.1344408027E-02 0.7044347517E-02 after 862 steps, step: 0.0002359194 D,D2,D3,E+,E-,E,RMS= -0.14224E-01 -0.14155E-01 -0.14294E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.103E-02 predicted gradient component= -0.1736884769E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415488191E-01 0.1032072446E-02 0.5418232895E-02 after 863 steps, step: 0.0002130406 D,D2,D3,E+,E-,E,RMS= -0.14222E-01 -0.14156E-01 -0.14289E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.131E-02 predicted gradient component= -0.1738021638E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415563546E-01 0.1314781258E-02 0.5323376529E-02 after 864 steps, step: 0.0002720716 D,D2,D3,E+,E-,E,RMS= -0.14236E-01 -0.14157E-01 -0.14316E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.255E-02 predicted gradient component= -0.1737498678E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415665598E-01 0.2552066801E-02 0.7208714302E-02 after 865 steps, step: 0.0005679856 D,D2,D3,E+,E-,E,RMS= -0.14290E-01 -0.14158E-01 -0.14422E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.135E-02 predicted gradient component= -0.1737760158E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415779413E-01 0.1346705718E-02 0.8039071133E-02 after 866 steps, step: 0.0003899924 D,D2,D3,E+,E-,E,RMS= -0.14248E-01 -0.14158E-01 -0.14338E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.913E-03 predicted gradient component= -0.1736952981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415849444E-01 0.9133005316E-03 0.4946176676E-02 after 867 steps, step: 0.0002173391 D,D2,D3,E+,E-,E,RMS= -0.14253E-01 -0.14159E-01 -0.14346E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-02 predicted gradient component= -0.1737828370E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415906656E-01 0.1115291436E-02 0.4040674323E-02 after 868 steps, step: 0.0002116815 D,D2,D3,E+,E-,E,RMS= -0.14248E-01 -0.14160E-01 -0.14337E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.178E-02 predicted gradient component= -0.1741000233E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415960293E-01 0.1778041982E-02 0.3788051823E-02 after 869 steps, step: 0.0003466051 D,D2,D3,E+,E-,E,RMS= -0.14313E-01 -0.14160E-01 -0.14465E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.979E-03 predicted gradient component= -0.1739988420E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416020792E-01 0.9793635530E-03 0.4272488510E-02 after 870 steps, step: 0.0001080865 D,D2,D3,E+,E-,E,RMS= -0.14270E-01 -0.14161E-01 -0.14379E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.766E-03 predicted gradient component= -0.1738396804E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416072538E-01 0.7664303148E-03 0.3654166321E-02 after 871 steps, step: 0.0001324512 D,D2,D3,E+,E-,E,RMS= -0.14236E-01 -0.14161E-01 -0.14312E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.882E-03 predicted gradient component= -0.1738806077E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416104811E-01 0.8817582684E-03 0.2278989698E-02 after 872 steps, step: 0.0001010147 D,D2,D3,E+,E-,E,RMS= -0.14232E-01 -0.14162E-01 -0.14302E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.820E-03 predicted gradient component= -0.1739817890E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416156212E-01 0.8195540708E-03 0.3629639500E-02 after 873 steps, step: 0.0002626369 D,D2,D3,E+,E-,E,RMS= -0.14280E-01 -0.14162E-01 -0.14398E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.973E-03 predicted gradient component= -0.1739215350E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416194645E-01 0.9729494461E-03 0.2713780342E-02 after 874 steps, step: 0.0001486510 D,D2,D3,E+,E-,E,RMS= -0.14200E-01 -0.14162E-01 -0.14237E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.898E-03 predicted gradient component= -0.1739533673E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416239871E-01 0.8984035617E-03 0.3193393453E-02 after 875 steps, step: 0.0001654914 D,D2,D3,E+,E-,E,RMS= -0.14262E-01 -0.14163E-01 -0.14361E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.103E-02 predicted gradient component= -0.1738919764E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416304352E-01 0.1033809497E-02 0.4552769023E-02 after 876 steps, step: 0.0001896709 D,D2,D3,E+,E-,E,RMS= -0.14252E-01 -0.14164E-01 -0.14339E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.172E-02 predicted gradient component= -0.1738897026E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416417281E-01 0.1719282914E-02 0.7972892177E-02 after 877 steps, step: 0.0005891710 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14165E-01 -0.14344E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.155E-02 predicted gradient component= -0.1739692834E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416525379E-01 0.1546262077E-02 0.7631172150E-02 after 878 steps, step: 0.0004288164 D,D2,D3,E+,E-,E,RMS= -0.14258E-01 -0.14166E-01 -0.14350E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.117E-02 predicted gradient component= -0.1738715127E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416610236E-01 0.1167856850E-02 0.5990177605E-02 after 879 steps, step: 0.0002313939 D,D2,D3,E+,E-,E,RMS= -0.14262E-01 -0.14167E-01 -0.14357E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-02 predicted gradient component= -0.1739238087E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416677431E-01 0.1120852348E-02 0.4743144685E-02 after 880 steps, step: 0.0002291383 D,D2,D3,E+,E-,E,RMS= -0.14264E-01 -0.14167E-01 -0.14360E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-02 predicted gradient component= -0.1739283562E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416737613E-01 0.1121057644E-02 0.4247916474E-02 after 881 steps, step: 0.0001887702 D,D2,D3,E+,E-,E,RMS= -0.14250E-01 -0.14168E-01 -0.14333E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.101E-02 predicted gradient component= -0.1740636435E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416813162E-01 0.1007748877E-02 0.5332285312E-02 after 882 steps, step: 0.0002120462 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14169E-01 -0.14340E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.183E-02 predicted gradient component= -0.1740852440E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416866150E-01 0.1830190748E-02 0.3739797336E-02 after 883 steps, step: 0.0002593424 D,D2,D3,E+,E-,E,RMS= -0.14267E-01 -0.14169E-01 -0.14365E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.940E-03 predicted gradient component= -0.1739886102E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416926120E-01 0.9397485186E-03 0.4232451491E-02 after 884 steps, step: 0.0000807132 D,D2,D3,E+,E-,E,RMS= -0.14279E-01 -0.14170E-01 -0.14387E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.103E-02 predicted gradient component= -0.1738999345E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416993354E-01 0.1026098961E-02 0.4744819846E-02 after 885 steps, step: 0.0001198585 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14171E-01 -0.14386E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.127E-02 predicted gradient component= -0.1740374955E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417060798E-01 0.1272134390E-02 0.4759396987E-02 after 886 steps, step: 0.0001752109 D,D2,D3,E+,E-,E,RMS= -0.14238E-01 -0.14171E-01 -0.14305E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.297E-02 predicted gradient component= -0.1741238975E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417123363E-01 0.2970870324E-02 0.4414937677E-02 after 887 steps, step: 0.0003823167 D,D2,D3,E+,E-,E,RMS= -0.14274E-01 -0.14172E-01 -0.14376E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.120E-02 predicted gradient component= -0.1740704647E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417239399E-01 0.1197140867E-02 0.8187478895E-02 after 888 steps, step: 0.0001689538 D,D2,D3,E+,E-,E,RMS= -0.14265E-01 -0.14173E-01 -0.14356E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.930E-03 predicted gradient component= -0.1740363587E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417298966E-01 0.9297878219E-03 0.4202836979E-02 after 889 steps, step: 0.0000905155 D,D2,D3,E+,E-,E,RMS= -0.14224E-01 -0.14174E-01 -0.14274E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.113E-02 predicted gradient component= -0.1739044819E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417361599E-01 0.1131190948E-02 0.4419013200E-02 after 890 steps, step: 0.0001665350 D,D2,D3,E+,E-,E,RMS= -0.14257E-01 -0.14174E-01 -0.14340E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.300E-02 predicted gradient component= -0.1740556854E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417421177E-01 0.3000112880E-02 0.4203262482E-02 after 891 steps, step: 0.0003494691 D,D2,D3,E+,E-,E,RMS= -0.14254E-01 -0.14175E-01 -0.14332E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.138E-02 predicted gradient component= -0.1740272637E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417530373E-01 0.1384159040E-02 0.7703268471E-02 after 892 steps, step: 0.0001560436 D,D2,D3,E+,E-,E,RMS= -0.14272E-01 -0.14176E-01 -0.14368E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.855E-03 predicted gradient component= -0.1740681910E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417607597E-01 0.8549894013E-03 0.5447455320E-02 after 893 steps, step: 0.0002010674 D,D2,D3,E+,E-,E,RMS= -0.14295E-01 -0.14177E-01 -0.14413E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.981E-03 predicted gradient component= -0.1741454980E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417651468E-01 0.9813152216E-03 0.3094616993E-02 after 894 steps, step: 0.0001665806 D,D2,D3,E+,E-,E,RMS= -0.14266E-01 -0.14177E-01 -0.14355E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.181E-02 predicted gradient component= -0.1741068445E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417736664E-01 0.1814107641E-02 0.6009356457E-02 after 895 steps, step: 0.0003302859 D,D2,D3,E+,E-,E,RMS= -0.14265E-01 -0.14178E-01 -0.14351E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.129E-02 predicted gradient component= -0.1739454092E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417820045E-01 0.1285084306E-02 0.5880914669E-02 after 896 steps, step: 0.0004151883 D,D2,D3,E+,E-,E,RMS= -0.14264E-01 -0.14179E-01 -0.14348E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.825E-03 predicted gradient component= -0.1740988864E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417872636E-01 0.8247827159E-03 0.3709101662E-02 after 897 steps, step: 0.0000929116 D,D2,D3,E+,E-,E,RMS= -0.14308E-01 -0.14179E-01 -0.14436E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.883E-03 predicted gradient component= -0.1744047040E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417937418E-01 0.8833288234E-03 0.4568792716E-02 after 898 steps, step: 0.0001569577 D,D2,D3,E+,E-,E,RMS= -0.14262E-01 -0.14180E-01 -0.14344E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.147E-02 predicted gradient component= -0.1741318556E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418011209E-01 0.1471812131E-02 0.5203793354E-02 after 899 steps, step: 0.0002969794 D,D2,D3,E+,E-,E,RMS= -0.14256E-01 -0.14181E-01 -0.14332E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.840E-03 predicted gradient component= -0.1741886990E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418093165E-01 0.8398758409E-03 0.5779347967E-02 after 900 steps, step: 0.0004097946 D,D2,D3,E+,E-,E,RMS= -0.14288E-01 -0.14181E-01 -0.14395E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.783E-03 predicted gradient component= -0.1739533673E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418135653E-01 0.7831031011E-03 0.2996052549E-02 after 901 steps, step: 0.0001019919 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14182E-01 -0.14327E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.146E-02 predicted gradient component= -0.1740738753E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418202247E-01 0.1462308549E-02 0.4695620191E-02 after 902 steps, step: 0.0003121124 D,D2,D3,E+,E-,E,RMS= -0.14331E-01 -0.14183E-01 -0.14479E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.123E-02 predicted gradient component= -0.1745240752E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418257275E-01 0.1232632515E-02 0.3879977750E-02 after 903 steps, step: 0.0002035095 D,D2,D3,E+,E-,E,RMS= -0.14245E-01 -0.14183E-01 -0.14308E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.104E-02 predicted gradient component= -0.1740443167E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418305740E-01 0.1042552373E-02 0.3417114536E-02 after 904 steps, step: 0.0000984936 D,D2,D3,E+,E-,E,RMS= -0.14243E-01 -0.14184E-01 -0.14302E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.164E-02 predicted gradient component= -0.1741022970E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418395119E-01 0.1642473235E-02 0.6301422149E-02 after 905 steps, step: 0.0004291789 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14184E-01 -0.14326E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.197E-02 predicted gradient component= -0.1743217126E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418449296E-01 0.1965810657E-02 0.3819495170E-02 after 906 steps, step: 0.0003279675 D,D2,D3,E+,E-,E,RMS= -0.14240E-01 -0.14185E-01 -0.14296E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.114E-02 predicted gradient component= -0.1741796041E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418499589E-01 0.1138415408E-02 0.3545509976E-02 after 907 steps, step: 0.0000148906 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14186E-01 -0.14371E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.729E-03 predicted gradient component= -0.1742614586E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418580826E-01 0.7294603418E-03 0.5726576492E-02 after 908 steps, step: 0.0002237890 D,D2,D3,E+,E-,E,RMS= -0.14287E-01 -0.14186E-01 -0.14388E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.895E-03 predicted gradient component= -0.1740602329E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418626675E-01 0.8948991544E-03 0.3231948640E-02 after 909 steps, step: 0.0002993926 D,D2,D3,E+,E-,E,RMS= -0.14270E-01 -0.14186E-01 -0.14354E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.335E-02 predicted gradient component= -0.1742921540E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418627244E-01 0.3349133282E-02 0.4011576895E-04 after 910 steps, step: 0.0006101085 D,D2,D3,E+,E-,E,RMS= -0.14245E-01 -0.14187E-01 -0.14303E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.966E-03 predicted gradient component= -0.1742216682E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418734398E-01 0.9664003173E-03 0.7552793192E-02 after 911 steps, step: 0.0000830098 D,D2,D3,E+,E-,E,RMS= -0.14276E-01 -0.14188E-01 -0.14365E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.594E-03 predicted gradient component= -0.1742353106E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418769038E-01 0.5942489521E-03 0.2441575141E-02 after 912 steps, step: 0.0000800774 D,D2,D3,E+,E-,E,RMS= -0.14260E-01 -0.14188E-01 -0.14332E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.788E-03 predicted gradient component= -0.1742591849E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418808433E-01 0.7883473251E-03 0.2776611741E-02 after 913 steps, step: 0.0002019776 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14189E-01 -0.14320E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.127E-02 predicted gradient component= -0.1742932909E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418857256E-01 0.1274957205E-02 0.3440981560E-02 after 914 steps, step: 0.0002543801 D,D2,D3,E+,E-,E,RMS= -0.14219E-01 -0.14189E-01 -0.14250E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.101E-02 predicted gradient component= -0.1742569111E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418946135E-01 0.1014479442E-02 0.6263736460E-02 after 915 steps, step: 0.0005281937 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14190E-01 -0.14320E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.142E-02 predicted gradient component= -0.1743615030E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419029194E-01 0.1420340952E-02 0.5853225130E-02 after 916 steps, step: 0.0004384560 D,D2,D3,E+,E-,E,RMS= -0.14312E-01 -0.14191E-01 -0.14433E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.128E-02 predicted gradient component= -0.1742921540E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419108436E-01 0.1280083937E-02 0.5583906910E-02 after 917 steps, step: 0.0005086480 D,D2,D3,E+,E-,E,RMS= -0.14338E-01 -0.14192E-01 -0.14485E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.867E-03 predicted gradient component= -0.1742603217E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419160171E-01 0.8674472247E-03 0.3645469099E-02 after 918 steps, step: 0.0000312100 D,D2,D3,E+,E-,E,RMS= -0.14318E-01 -0.14192E-01 -0.14444E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.843E-03 predicted gradient component= -0.1742841960E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419203018E-01 0.8432044500E-03 0.3019148787E-02 after 919 steps, step: 0.0000785772 D,D2,D3,E+,E-,E,RMS= -0.14254E-01 -0.14192E-01 -0.14315E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.182E-02 predicted gradient component= -0.1742716904E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419239510E-01 0.1822324679E-02 0.2571186683E-02 after 920 steps, step: 0.0001601962 D,D2,D3,E+,E-,E,RMS= -0.14284E-01 -0.14193E-01 -0.14374E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.681E-03 predicted gradient component= -0.1743148914E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419291581E-01 0.6810768601E-03 0.3668792678E-02 after 921 steps, step: 0.0000750802 D,D2,D3,E+,E-,E,RMS= -0.14268E-01 -0.14193E-01 -0.14343E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.677E-03 predicted gradient component= -0.1745377176E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419325318E-01 0.6774931629E-03 0.2377015296E-02 after 922 steps, step: 0.0001610307 D,D2,D3,E+,E-,E,RMS= -0.14293E-01 -0.14194E-01 -0.14392E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.938E-03 predicted gradient component= -0.1745650025E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419360908E-01 0.9376580947E-03 0.2507446867E-02 after 923 steps, step: 0.0002775456 D,D2,D3,E+,E-,E,RMS= -0.14235E-01 -0.14194E-01 -0.14275E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.168E-02 predicted gradient component= -0.1741079814E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419394772E-01 0.1680486564E-02 0.2385831935E-02 after 924 steps, step: 0.0004862973 D,D2,D3,E+,E-,E,RMS= -0.14287E-01 -0.14194E-01 -0.14380E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.827E-03 predicted gradient component= -0.1741489086E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419442651E-01 0.8266660687E-03 0.3373061921E-02 after 925 steps, step: 0.0000923533 D,D2,D3,E+,E-,E,RMS= -0.14274E-01 -0.14195E-01 -0.14353E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.702E-03 predicted gradient component= -0.1741454980E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419495793E-01 0.7015481760E-03 0.3743699959E-02 after 926 steps, step: 0.0002421157 D,D2,D3,E+,E-,E,RMS= -0.14305E-01 -0.14195E-01 -0.14416E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.728E-03 predicted gradient component= -0.1744137990E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419522579E-01 0.7280708847E-03 0.1887013927E-02 after 927 steps, step: 0.0001616880 D,D2,D3,E+,E-,E,RMS= -0.14325E-01 -0.14195E-01 -0.14454E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.258E-02 predicted gradient component= -0.1742034783E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419526862E-01 0.2578752162E-02 0.3017166014E-03 after 928 steps, step: 0.0005647950 D,D2,D3,E+,E-,E,RMS= -0.14301E-01 -0.14196E-01 -0.14406E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.692E-03 predicted gradient component= -0.1741193500E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419601990E-01 0.6917489073E-03 0.5292161163E-02 after 929 steps, step: 0.0000157536 D,D2,D3,E+,E-,E,RMS= -0.14283E-01 -0.14196E-01 -0.14369E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.608E-03 predicted gradient component= -0.1741557298E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419622642E-01 0.6076755510E-03 0.1454751038E-02 after 930 steps, step: 0.0000140376 D,D2,D3,E+,E-,E,RMS= -0.14266E-01 -0.14197E-01 -0.14336E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.800E-03 predicted gradient component= -0.1743762823E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419659539E-01 0.8000778701E-03 0.2599021311E-02 after 931 steps, step: 0.0001498467 D,D2,D3,E+,E-,E,RMS= -0.14275E-01 -0.14197E-01 -0.14354E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.227E-02 predicted gradient component= -0.1743637768E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419682753E-01 0.2269924883E-02 0.1635190420E-02 after 932 steps, step: 0.0003453967 D,D2,D3,E+,E-,E,RMS= -0.14300E-01 -0.14197E-01 -0.14403E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.102E-02 predicted gradient component= -0.1745638656E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419742544E-01 0.1022543479E-02 0.4211389720E-02 after 933 steps, step: 0.0001394513 D,D2,D3,E+,E-,E,RMS= -0.14253E-01 -0.14198E-01 -0.14307E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.768E-03 predicted gradient component= -0.1743239864E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419795806E-01 0.7677420926E-03 0.3751324277E-02 after 934 steps, step: 0.0002824612 D,D2,D3,E+,E-,E,RMS= -0.14280E-01 -0.14198E-01 -0.14362E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.904E-03 predicted gradient component= -0.1743865141E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419837437E-01 0.9044429802E-03 0.2932138030E-02 after 935 steps, step: 0.0003420765 D,D2,D3,E+,E-,E,RMS= -0.14241E-01 -0.14199E-01 -0.14283E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.220E-02 predicted gradient component= -0.1746116141E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419878380E-01 0.2197034391E-02 0.2883537141E-02 after 936 steps, step: 0.0004962027 D,D2,D3,E+,E-,E,RMS= -0.14305E-01 -0.14199E-01 -0.14411E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.968E-03 predicted gradient component= -0.1746036560E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419943479E-01 0.9683655598E-03 0.4584625384E-02 after 937 steps, step: 0.0002758670 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14200E-01 -0.14309E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.751E-03 predicted gradient component= -0.1743808298E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419991801E-01 0.7513677516E-03 0.3402950435E-02 after 938 steps, step: 0.0002026184 D,D2,D3,E+,E-,E,RMS= -0.14254E-01 -0.14200E-01 -0.14307E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.983E-03 predicted gradient component= -0.1742489530E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420032375E-01 0.9830479459E-03 0.2857318068E-02 after 939 steps, step: 0.0001989789 D,D2,D3,E+,E-,E,RMS= -0.14281E-01 -0.14201E-01 -0.14361E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.253E-02 predicted gradient component= -0.1744228939E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420073227E-01 0.2533874348E-02 0.2876728358E-02 after 940 steps, step: 0.0003975645 D,D2,D3,E+,E-,E,RMS= -0.14315E-01 -0.14202E-01 -0.14428E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.116E-02 predicted gradient component= -0.1745388545E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420151471E-01 0.1163691899E-02 0.5509538174E-02 after 941 steps, step: 0.0001571895 D,D2,D3,E+,E-,E,RMS= -0.14273E-01 -0.14202E-01 -0.14344E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.889E-03 predicted gradient component= -0.1741636879E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420206424E-01 0.8886064343E-03 0.3869365740E-02 after 942 steps, step: 0.0001387119 D,D2,D3,E+,E-,E,RMS= -0.14300E-01 -0.14203E-01 -0.14398E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.102E-02 predicted gradient component= -0.1744183464E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420250019E-01 0.1018192819E-02 0.3069562483E-02 after 943 steps, step: 0.0001575398 D,D2,D3,E+,E-,E,RMS= -0.14259E-01 -0.14203E-01 -0.14315E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.201E-02 predicted gradient component= -0.1743865141E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420311800E-01 0.2013189229E-02 0.4349803772E-02 after 944 steps, step: 0.0003162596 D,D2,D3,E+,E-,E,RMS= -0.14320E-01 -0.14204E-01 -0.14436E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.889E-03 predicted gradient component= -0.1742694167E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420371296E-01 0.8885215381E-03 0.4188784035E-02 after 945 steps, step: 0.0002683114 D,D2,D3,E+,E-,E,RMS= -0.14303E-01 -0.14204E-01 -0.14401E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.713E-03 predicted gradient component= -0.1743046596E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420397887E-01 0.7128260122E-03 0.1872031147E-02 after 946 steps, step: 0.0000581439 D,D2,D3,E+,E-,E,RMS= -0.14330E-01 -0.14204E-01 -0.14456E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.981E-03 predicted gradient component= -0.1744820111E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420445822E-01 0.9814481357E-03 0.3374686006E-02 after 947 steps, step: 0.0001760100 D,D2,D3,E+,E-,E,RMS= -0.14290E-01 -0.14205E-01 -0.14374E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.149E-02 predicted gradient component= -0.1744774636E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420524954E-01 0.1492079575E-02 0.5570636029E-02 after 948 steps, step: 0.0003304162 D,D2,D3,E+,E-,E,RMS= -0.14285E-01 -0.14206E-01 -0.14365E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.134E-02 predicted gradient component= -0.1744137990E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420633988E-01 0.1338466235E-02 0.7674967522E-02 after 949 steps, step: 0.0007329434 D,D2,D3,E+,E-,E,RMS= -0.14299E-01 -0.14207E-01 -0.14391E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.225E-02 predicted gradient component= -0.1742580480E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420671523E-01 0.2246299323E-02 0.2642057721E-02 after 950 steps, step: 0.0005808179 D,D2,D3,E+,E-,E,RMS= -0.14297E-01 -0.14207E-01 -0.14387E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.101E-02 predicted gradient component= -0.1745058853E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420738937E-01 0.1009540737E-02 0.4745053586E-02 after 951 steps, step: 0.0000175536 D,D2,D3,E+,E-,E,RMS= -0.14330E-01 -0.14208E-01 -0.14453E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.744E-03 predicted gradient component= -0.1743978828E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420784532E-01 0.7440692312E-03 0.3209085984E-02 after 952 steps, step: 0.0001187472 D,D2,D3,E+,E-,E,RMS= -0.14310E-01 -0.14208E-01 -0.14412E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.810E-03 predicted gradient component= -0.1742841960E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420837136E-01 0.8100606723E-03 0.3702366518E-02 after 953 steps, step: 0.0002883367 D,D2,D3,E+,E-,E,RMS= -0.14328E-01 -0.14208E-01 -0.14448E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.348E-02 predicted gradient component= -0.1746798262E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420844347E-01 0.3480803985E-02 0.5075262594E-03 after 954 steps, step: 0.0007322898 D,D2,D3,E+,E-,E,RMS= -0.14293E-01 -0.14210E-01 -0.14376E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.935E-03 predicted gradient component= -0.1745411282E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420958531E-01 0.9353878183E-03 0.8035638547E-02 after 955 steps, step: 0.0001482323 D,D2,D3,E+,E-,E,RMS= -0.14292E-01 -0.14210E-01 -0.14374E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.669E-03 predicted gradient component= -0.1742648692E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420987711E-01 0.6692004310E-03 0.2053543329E-02 after 956 steps, step: 0.0000799905 D,D2,D3,E+,E-,E,RMS= -0.14313E-01 -0.14210E-01 -0.14415E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.828E-03 predicted gradient component= -0.1745331701E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421033493E-01 0.8277955708E-03 0.3221726237E-02 after 957 steps, step: 0.0002726263 D,D2,D3,E+,E-,E,RMS= -0.14305E-01 -0.14211E-01 -0.14398E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.126E-02 predicted gradient component= -0.1743558187E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421108293E-01 0.1262499290E-02 0.5263479059E-02 after 958 steps, step: 0.0004406627 D,D2,D3,E+,E-,E,RMS= -0.14312E-01 -0.14212E-01 -0.14412E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.177E-02 predicted gradient component= -0.1743785560E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421178425E-01 0.1774008128E-02 0.4934808435E-02 after 959 steps, step: 0.0009660404 D,D2,D3,E+,E-,E,RMS= -0.14292E-01 -0.14212E-01 -0.14371E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.856E-03 predicted gradient component= -0.1745513600E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421245492E-01 0.8556646700E-03 0.4718902095E-02 after 960 steps, step: 0.0000773148 D,D2,D3,E+,E-,E,RMS= -0.14306E-01 -0.14213E-01 -0.14400E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.879E-03 predicted gradient component= -0.1744456313E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421280559E-01 0.8789296191E-03 0.2467289543E-02 after 961 steps, step: 0.0000213205 D,D2,D3,E+,E-,E,RMS= -0.14295E-01 -0.14213E-01 -0.14377E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.126E-02 predicted gradient component= -0.1747002898E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421346670E-01 0.1257249290E-02 0.4651272168E-02 after 962 steps, step: 0.0002769650 D,D2,D3,E+,E-,E,RMS= -0.14249E-01 -0.14214E-01 -0.14284E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.205E-02 predicted gradient component= -0.1746195721E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421382938E-01 0.2052042552E-02 0.2551582036E-02 after 963 steps, step: 0.0006788713 D,D2,D3,E+,E-,E,RMS= -0.14308E-01 -0.14214E-01 -0.14402E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.760E-03 predicted gradient component= -0.1746468570E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421443443E-01 0.7597339607E-03 0.4256596604E-02 after 964 steps, step: 0.0000603477 D,D2,D3,E+,E-,E,RMS= -0.14303E-01 -0.14215E-01 -0.14391E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.701E-03 predicted gradient component= -0.1746889211E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421469604E-01 0.7007931644E-03 0.1840423766E-02 after 965 steps, step: 0.0001719678 D,D2,D3,E+,E-,E,RMS= -0.14330E-01 -0.14215E-01 -0.14445E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.813E-03 predicted gradient component= -0.1749242529E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421505143E-01 0.8134780730E-03 0.2500079811E-02 after 966 steps, step: 0.0003396323 D,D2,D3,E+,E-,E,RMS= -0.14263E-01 -0.14215E-01 -0.14310E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.314E-02 predicted gradient component= -0.1744990641E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421498896E-01 0.3144896619E-02 0.4394422148E-03 after 967 steps, step: 0.0008807535 D,D2,D3,E+,E-,E,RMS= -0.14275E-01 -0.14216E-01 -0.14333E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.905E-03 predicted gradient component= -0.1745900136E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421598996E-01 0.9052665446E-03 0.7041367863E-02 after 968 steps, step: 0.0000436301 D,D2,D3,E+,E-,E,RMS= -0.14320E-01 -0.14216E-01 -0.14424E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.666E-03 predicted gradient component= -0.1748537670E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421639434E-01 0.6663067204E-03 0.2844459189E-02 after 969 steps, step: 0.0001404855 D,D2,D3,E+,E-,E,RMS= -0.14284E-01 -0.14217E-01 -0.14350E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.104E-02 predicted gradient component= -0.1748310297E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421704821E-01 0.1035882729E-02 0.4599195314E-02 after 970 steps, step: 0.0004508693 D,D2,D3,E+,E-,E,RMS= -0.14331E-01 -0.14218E-01 -0.14445E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.138E-02 predicted gradient component= -0.1746343514E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421780432E-01 0.1379790316E-02 0.5318045836E-02 after 971 steps, step: 0.0006026370 D,D2,D3,E+,E-,E,RMS= -0.14321E-01 -0.14218E-01 -0.14423E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.261E-02 predicted gradient component= -0.1747059741E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421833919E-01 0.2606730412E-02 0.3761845285E-02 after 972 steps, step: 0.0016067544 D,D2,D3,E+,E-,E,RMS= -0.14289E-01 -0.14219E-01 -0.14359E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.790E-03 predicted gradient component= -0.1747935130E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421936159E-01 0.7899830218E-03 0.7190170747E-02 after 973 steps, step: 0.0001049261 D,D2,D3,E+,E-,E,RMS= -0.14266E-01 -0.14220E-01 -0.14313E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.809E-03 predicted gradient component= -0.1745206646E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1421966684E-01 0.8089031479E-03 0.2146719426E-02 after 974 steps, step: 0.0000609304 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14220E-01 -0.14289E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-02 predicted gradient component= -0.1747901024E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422031004E-01 0.1049495743E-02 0.4523056409E-02 after 975 steps, step: 0.0002261986 D,D2,D3,E+,E-,E,RMS= -0.14334E-01 -0.14220E-01 -0.14447E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.336E-02 predicted gradient component= -0.1747423539E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422031035E-01 0.3363730751E-02 0.2228102801E-05 after 976 steps, step: 0.0007502437 D,D2,D3,E+,E-,E,RMS= -0.14301E-01 -0.14221E-01 -0.14380E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.988E-03 predicted gradient component= -0.1746798262E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422149668E-01 0.9884406456E-03 0.8341777264E-02 after 977 steps, step: 0.0001093533 D,D2,D3,E+,E-,E,RMS= -0.14334E-01 -0.14222E-01 -0.14445E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.764E-03 predicted gradient component= -0.1747412171E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422181396E-01 0.7637619032E-03 0.2230910020E-02 after 978 steps, step: 0.0002214530 D,D2,D3,E+,E-,E,RMS= -0.14241E-01 -0.14222E-01 -0.14259E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.772E-03 predicted gradient component= -0.1748162504E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422227173E-01 0.7722174583E-03 0.3218729410E-02 after 979 steps, step: 0.0005066104 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14222E-01 -0.14333E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.262E-02 predicted gradient component= -0.1746207090E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422245317E-01 0.2616282549E-02 0.1275703460E-02 after 980 steps, step: 0.0006042993 D,D2,D3,E+,E-,E,RMS= -0.14300E-01 -0.14223E-01 -0.14378E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.881E-03 predicted gradient component= -0.1747866918E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422312274E-01 0.8813642004E-03 0.4707648115E-02 after 981 steps, step: 0.0001718755 D,D2,D3,E+,E-,E,RMS= -0.14312E-01 -0.14223E-01 -0.14400E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.605E-03 predicted gradient component= -0.1748105660E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422344197E-01 0.6046314807E-03 0.2244373932E-02 after 982 steps, step: 0.0000924425 D,D2,D3,E+,E-,E,RMS= -0.14321E-01 -0.14224E-01 -0.14418E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.915E-03 predicted gradient component= -0.1750674983E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422379081E-01 0.9148110317E-03 0.2452480247E-02 after 983 steps, step: 0.0001525772 D,D2,D3,E+,E-,E,RMS= -0.14325E-01 -0.14224E-01 -0.14425E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.133E-02 predicted gradient component= -0.1748196610E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422437903E-01 0.1325250285E-02 0.4135332421E-02 after 984 steps, step: 0.0002319805 D,D2,D3,E+,E-,E,RMS= -0.14271E-01 -0.14225E-01 -0.14317E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.251E-02 predicted gradient component= -0.1748560408E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422498667E-01 0.2514851780E-02 0.4271639302E-02 after 985 steps, step: 0.0005885386 D,D2,D3,E+,E-,E,RMS= -0.14296E-01 -0.14226E-01 -0.14367E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.956E-03 predicted gradient component= -0.1747991973E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422584842E-01 0.9561750746E-03 0.6057615071E-02 after 986 steps, step: 0.0000761123 D,D2,D3,E+,E-,E,RMS= -0.14340E-01 -0.14226E-01 -0.14455E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.881E-03 predicted gradient component= -0.1747571332E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422623875E-01 0.8810072693E-03 0.2743742346E-02 after 987 steps, step: 0.0000330056 D,D2,D3,E+,E-,E,RMS= -0.14320E-01 -0.14227E-01 -0.14412E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.952E-03 predicted gradient component= -0.1750822776E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422669228E-01 0.9516240510E-03 0.3187854120E-02 after 988 steps, step: 0.0001061586 D,D2,D3,E+,E-,E,RMS= -0.14300E-01 -0.14227E-01 -0.14373E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.319E-02 predicted gradient component= -0.1748617251E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422673266E-01 0.3191544664E-02 0.2838599938E-03 after 989 steps, step: 0.0002877370 D,D2,D3,E+,E-,E,RMS= -0.14304E-01 -0.14228E-01 -0.14380E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.112E-02 predicted gradient component= -0.1749435796E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422762228E-01 0.1117119981E-02 0.6252778741E-02 after 990 steps, step: 0.0000325327 D,D2,D3,E+,E-,E,RMS= -0.14263E-01 -0.14228E-01 -0.14297E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.725E-03 predicted gradient component= -0.1749015155E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422799814E-01 0.7253764825E-03 0.2641713712E-02 after 991 steps, step: 0.0000897076 D,D2,D3,E+,E-,E,RMS= -0.14323E-01 -0.14228E-01 -0.14417E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.101E-02 predicted gradient component= -0.1748333034E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422848851E-01 0.1010653401E-02 0.3446395563E-02 after 992 steps, step: 0.0002141867 D,D2,D3,E+,E-,E,RMS= -0.14336E-01 -0.14229E-01 -0.14444E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.108E-02 predicted gradient component= -0.1749356215E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422915475E-01 0.1079198551E-02 0.4682212192E-02 after 993 steps, step: 0.0002610736 D,D2,D3,E+,E-,E,RMS= -0.14345E-01 -0.14229E-01 -0.14460E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.373E-02 predicted gradient component= -0.1750720457E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1422907073E-01 0.3728939737E-02 0.5904823769E-03 after 994 steps, step: 0.0006048839 D,D2,D3,E+,E-,E,RMS= -0.14348E-01 -0.14230E-01 -0.14465E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.964E-03 predicted gradient component= -0.1748617251E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423035663E-01 0.9643546654E-03 0.9036297944E-02 after 995 steps, step: 0.0000182438 D,D2,D3,E+,E-,E,RMS= -0.14344E-01 -0.14231E-01 -0.14457E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.728E-03 predicted gradient component= -0.1748628620E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423064866E-01 0.7278092774E-03 0.2052077412E-02 after 996 steps, step: 0.0000138554 D,D2,D3,E+,E-,E,RMS= -0.14308E-01 -0.14231E-01 -0.14385E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.881E-03 predicted gradient component= -0.1746980161E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423129322E-01 0.8812714052E-03 0.4529209645E-02 after 997 steps, step: 0.0001903704 D,D2,D3,E+,E-,E,RMS= -0.14313E-01 -0.14232E-01 -0.14394E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.206E-02 predicted gradient component= -0.1747105216E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423171850E-01 0.2060765433E-02 0.2988275375E-02 after 998 steps, step: 0.0003320612 D,D2,D3,E+,E-,E,RMS= -0.14370E-01 -0.14232E-01 -0.14509E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.951E-03 predicted gradient component= -0.1749845069E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423230670E-01 0.9512450325E-03 0.4132853512E-02 after 999 steps, step: 0.0001958985 D,D2,D3,E+,E-,E,RMS= -0.14330E-01 -0.14233E-01 -0.14427E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.732E-03 predicted gradient component= -0.1747309852E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423267224E-01 0.7322247278E-03 0.2568324270E-02 after 1000 steps, step: 0.0001780146 D,D2,D3,E+,E-,E,RMS= -0.14333E-01 -0.14233E-01 -0.14432E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.857E-03 predicted gradient component= -0.1749560852E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423301142E-01 0.8565219294E-03 0.2383052693E-02 after 1001 steps, step: 0.0001951789 D,D2,D3,E+,E-,E,RMS= -0.14362E-01 -0.14233E-01 -0.14490E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.222E-02 predicted gradient component= -0.1750754564E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423343586E-01 0.2222368920E-02 0.2981941567E-02 after 1002 steps, step: 0.0004189597 D,D2,D3,E+,E-,E,RMS= -0.14322E-01 -0.14234E-01 -0.14410E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.997E-03 predicted gradient component= -0.1748048817E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423407596E-01 0.9967680921E-03 0.4496962066E-02 after 1003 steps, step: 0.0002258679 D,D2,D3,E+,E-,E,RMS= -0.14345E-01 -0.14234E-01 -0.14456E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.748E-03 predicted gradient component= -0.1751618584E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423448932E-01 0.7482901786E-03 0.2903969396E-02 after 1004 steps, step: 0.0001385341 D,D2,D3,E+,E-,E,RMS= -0.14304E-01 -0.14235E-01 -0.14372E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.975E-03 predicted gradient component= -0.1748765044E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423491300E-01 0.9753096272E-03 0.2976336187E-02 after 1005 steps, step: 0.0001772541 D,D2,D3,E+,E-,E,RMS= -0.14293E-01 -0.14235E-01 -0.14350E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.192E-02 predicted gradient component= -0.1749958756E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423548162E-01 0.1923816895E-02 0.3994399684E-02 after 1006 steps, step: 0.0003345213 D,D2,D3,E+,E-,E,RMS= -0.14317E-01 -0.14236E-01 -0.14398E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.107E-02 predicted gradient component= -0.1750242973E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423612288E-01 0.1065301732E-02 0.4504394319E-02 after 1007 steps, step: 0.0002841704 D,D2,D3,E+,E-,E,RMS= -0.14301E-01 -0.14237E-01 -0.14366E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.699E-03 predicted gradient component= -0.1750049705E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423654884E-01 0.6989468421E-03 0.2992051574E-02 after 1008 steps, step: 0.0001810200 D,D2,D3,E+,E-,E,RMS= -0.14349E-01 -0.14237E-01 -0.14461E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.838E-03 predicted gradient component= -0.1749731382E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423689441E-01 0.8378786588E-03 0.2427265775E-02 after 1009 steps, step: 0.0001835377 D,D2,D3,E+,E-,E,RMS= -0.14329E-01 -0.14237E-01 -0.14420E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.150E-02 predicted gradient component= -0.1748435352E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423731946E-01 0.1504732751E-02 0.2985451145E-02 after 1010 steps, step: 0.0002506430 D,D2,D3,E+,E-,E,RMS= -0.14328E-01 -0.14238E-01 -0.14419E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.938E-03 predicted gradient component= -0.1750038336E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423779063E-01 0.9378762036E-03 0.3309313737E-02 after 1011 steps, step: 0.0001648432 D,D2,D3,E+,E-,E,RMS= -0.14303E-01 -0.14238E-01 -0.14367E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.833E-03 predicted gradient component= -0.1751493528E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423834688E-01 0.8330701073E-03 0.3906691925E-02 after 1012 steps, step: 0.0002468180 D,D2,D3,E+,E-,E,RMS= -0.14344E-01 -0.14239E-01 -0.14449E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.125E-02 predicted gradient component= -0.1751038781E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423871601E-01 0.1250756970E-02 0.2592449571E-02 after 1013 steps, step: 0.0002052225 D,D2,D3,E+,E-,E,RMS= -0.14281E-01 -0.14239E-01 -0.14323E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.992E-03 predicted gradient component= -0.1751300260E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423923335E-01 0.9919452913E-03 0.3633201122E-02 after 1014 steps, step: 0.0001994216 D,D2,D3,E+,E-,E,RMS= -0.14333E-01 -0.14240E-01 -0.14426E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.927E-03 predicted gradient component= -0.1750936462E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424001249E-01 0.9266983156E-03 0.5471524635E-02 after 1015 steps, step: 0.0002803151 D,D2,D3,E+,E-,E,RMS= -0.14348E-01 -0.14240E-01 -0.14456E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.315E-02 predicted gradient component= -0.1750220235E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1423998627E-01 0.3148262650E-02 0.1841464802E-03 after 1016 steps, step: 0.0004653552 D,D2,D3,E+,E-,E,RMS= -0.14344E-01 -0.14241E-01 -0.14446E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.927E-03 predicted gradient component= -0.1751811851E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424096854E-01 0.9267953988E-03 0.6897447296E-02 after 1017 steps, step: 0.0000747237 D,D2,D3,E+,E-,E,RMS= -0.14309E-01 -0.14241E-01 -0.14377E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.658E-03 predicted gradient component= -0.1751709533E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424122572E-01 0.6584376330E-03 0.1805885224E-02 after 1018 steps, step: 0.0000168078 D,D2,D3,E+,E-,E,RMS= -0.14328E-01 -0.14242E-01 -0.14415E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.717E-03 predicted gradient component= -0.1751084255E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424164297E-01 0.7173559893E-03 0.2929849352E-02 after 1019 steps, step: 0.0001162170 D,D2,D3,E+,E-,E,RMS= -0.14284E-01 -0.14242E-01 -0.14325E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.925E-03 predicted gradient component= -0.1748549039E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424217655E-01 0.9254732371E-03 0.3746444810E-02 after 1020 steps, step: 0.0001655267 D,D2,D3,E+,E-,E,RMS= -0.14354E-01 -0.14242E-01 -0.14466E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.194E-02 predicted gradient component= -0.1749958756E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424242368E-01 0.1940869843E-02 0.1735155003E-02 after 1021 steps, step: 0.0003274877 D,D2,D3,E+,E-,E,RMS= -0.14301E-01 -0.14243E-01 -0.14359E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.808E-03 predicted gradient component= -0.1750436240E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424295628E-01 0.8080743930E-03 0.3739383325E-02 after 1022 steps, step: 0.0000147162 D,D2,D3,E+,E-,E,RMS= -0.14312E-01 -0.14243E-01 -0.14380E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.798E-03 predicted gradient component= -0.1750095180E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424323592E-01 0.7983547971E-03 0.1963357714E-02 after 1023 steps, step: 0.0000286461 D,D2,D3,E+,E-,E,RMS= -0.14323E-01 -0.14244E-01 -0.14403E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.102E-02 predicted gradient component= -0.1748935574E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424378706E-01 0.1021287394E-02 0.3869347913E-02 after 1024 steps, step: 0.0001675238 D,D2,D3,E+,E-,E,RMS= -0.14341E-01 -0.14244E-01 -0.14439E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.254E-02 predicted gradient component= -0.1752596290E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424410404E-01 0.2544706217E-02 0.2225325983E-02 after 1025 steps, step: 0.0003592861 D,D2,D3,E+,E-,E,RMS= -0.14327E-01 -0.14245E-01 -0.14410E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.909E-03 predicted gradient component= -0.1750470346E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424479181E-01 0.9092645868E-03 0.4828213010E-02 after 1026 steps, step: 0.0001309504 D,D2,D3,E+,E-,E,RMS= -0.14315E-01 -0.14245E-01 -0.14386E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.631E-03 predicted gradient component= -0.1750788670E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424508079E-01 0.6314195266E-03 0.2028631406E-02 after 1027 steps, step: 0.0001085497 D,D2,D3,E+,E-,E,RMS= -0.14315E-01 -0.14245E-01 -0.14386E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.750E-03 predicted gradient component= -0.1749685907E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424535525E-01 0.7498244952E-03 0.1926683660E-02 after 1028 steps, step: 0.0001677380 D,D2,D3,E+,E-,E,RMS= -0.14329E-01 -0.14246E-01 -0.14412E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.145E-02 predicted gradient component= -0.1751698164E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424575211E-01 0.1447027281E-02 0.2785787825E-02 after 1029 steps, step: 0.0002400150 D,D2,D3,E+,E-,E,RMS= -0.14302E-01 -0.14246E-01 -0.14358E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.896E-03 predicted gradient component= -0.1749390321E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424627207E-01 0.8963505749E-03 0.3649806346E-02 after 1030 steps, step: 0.0002720735 D,D2,D3,E+,E-,E,RMS= -0.14336E-01 -0.14247E-01 -0.14426E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.734E-03 predicted gradient component= -0.1750629508E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424677615E-01 0.7336746865E-03 0.3538178637E-02 after 1031 steps, step: 0.0002226429 D,D2,D3,E+,E-,E,RMS= -0.14300E-01 -0.14247E-01 -0.14352E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.122E-02 predicted gradient component= -0.1751845957E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424726305E-01 0.1216775537E-02 0.3417508254E-02 after 1032 steps, step: 0.0003127667 D,D2,D3,E+,E-,E,RMS= -0.14371E-01 -0.14248E-01 -0.14494E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.114E-02 predicted gradient component= -0.1750379397E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424773225E-01 0.1144638132E-02 0.3293146758E-02 after 1033 steps, step: 0.0001506136 D,D2,D3,E+,E-,E,RMS= -0.14346E-01 -0.14248E-01 -0.14445E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.893E-03 predicted gradient component= -0.1750220235E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424810527E-01 0.8933395280E-03 0.2618047754E-02 after 1034 steps, step: 0.0000382985 D,D2,D3,E+,E-,E,RMS= -0.14320E-01 -0.14249E-01 -0.14391E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.116E-02 predicted gradient component= -0.1752073331E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424877385E-01 0.1160779589E-02 0.4692167466E-02 after 1035 steps, step: 0.0001395941 D,D2,D3,E+,E-,E,RMS= -0.14351E-01 -0.14249E-01 -0.14453E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.185E-02 predicted gradient component= -0.1751004675E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424903079E-01 0.1854069376E-02 0.1803208391E-02 after 1036 steps, step: 0.0002134164 D,D2,D3,E+,E-,E,RMS= -0.14316E-01 -0.14249E-01 -0.14383E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.864E-03 predicted gradient component= -0.1750629508E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424941447E-01 0.8638314568E-03 0.2692596273E-02 after 1037 steps, step: 0.0000174496 D,D2,D3,E+,E-,E,RMS= -0.14350E-01 -0.14250E-01 -0.14451E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.543E-03 predicted gradient component= -0.1750936462E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424974557E-01 0.5433779560E-03 0.2323589702E-02 after 1038 steps, step: 0.0000718878 D,D2,D3,E+,E-,E,RMS= -0.14360E-01 -0.14250E-01 -0.14470E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.683E-03 predicted gradient component= -0.1750959200E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1424999376E-01 0.6834047838E-03 0.1741689776E-02 after 1039 steps, step: 0.0001216327 D,D2,D3,E+,E-,E,RMS= -0.14373E-01 -0.14250E-01 -0.14495E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.101E-02 predicted gradient component= -0.1751141099E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425049304E-01 0.1009344783E-02 0.3503594314E-02 after 1040 steps, step: 0.0002172638 D,D2,D3,E+,E-,E,RMS= -0.14335E-01 -0.14251E-01 -0.14420E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.248E-02 predicted gradient component= -0.1750606771E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425051707E-01 0.2476134358E-02 0.1686011208E-03 after 1041 steps, step: 0.0004378391 D,D2,D3,E+,E-,E,RMS= -0.14343E-01 -0.14251E-01 -0.14434E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.698E-03 predicted gradient component= -0.1750265710E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425122793E-01 0.6984834288E-03 0.4988069073E-02 after 1042 steps, step: 0.0001018194 D,D2,D3,E+,E-,E,RMS= -0.14366E-01 -0.14251E-01 -0.14481E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.591E-03 predicted gradient component= -0.1750140655E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425139610E-01 0.5911426984E-03 0.1180051331E-02 after 1043 steps, step: 0.0000192041 D,D2,D3,E+,E-,E,RMS= -0.14334E-01 -0.14252E-01 -0.14416E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.708E-03 predicted gradient component= -0.1750208867E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425172071E-01 0.7080975768E-03 0.2277693029E-02 after 1044 steps, step: 0.0000675812 D,D2,D3,E+,E-,E,RMS= -0.14331E-01 -0.14252E-01 -0.14411E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.164E-02 predicted gradient component= -0.1752277967E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425201738E-01 0.1643305468E-02 0.2081582408E-02 after 1045 steps, step: 0.0001601140 D,D2,D3,E+,E-,E,RMS= -0.14345E-01 -0.14252E-01 -0.14437E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.751E-03 predicted gradient component= -0.1749458534E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425242280E-01 0.7511443426E-03 0.2844556244E-02 after 1046 steps, step: 0.0001165994 D,D2,D3,E+,E-,E,RMS= -0.14320E-01 -0.14253E-01 -0.14386E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.657E-03 predicted gradient component= -0.1750822776E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425270645E-01 0.6566523536E-03 0.1990152764E-02 after 1047 steps, step: 0.0001205868 D,D2,D3,E+,E-,E,RMS= -0.14401E-01 -0.14253E-01 -0.14549E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.840E-03 predicted gradient component= -0.1751539003E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425305034E-01 0.8397857536E-03 0.2412752343E-02 after 1048 steps, step: 0.0001846717 D,D2,D3,E+,E-,E,RMS= -0.14332E-01 -0.14253E-01 -0.14410E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.205E-02 predicted gradient component= -0.1752812295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425335397E-01 0.2049816197E-02 0.2130200864E-02 after 1049 steps, step: 0.0003424189 D,D2,D3,E+,E-,E,RMS= -0.14332E-01 -0.14254E-01 -0.14410E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.919E-03 predicted gradient component= -0.1752584922E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425387877E-01 0.9186248094E-03 0.3681864422E-02 after 1050 steps, step: 0.0001325105 D,D2,D3,E+,E-,E,RMS= -0.14319E-01 -0.14254E-01 -0.14383E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.620E-03 predicted gradient component= -0.1749526746E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425418118E-01 0.6197202468E-03 0.2121523494E-02 after 1051 steps, step: 0.0000952180 D,D2,D3,E+,E-,E,RMS= -0.14368E-01 -0.14254E-01 -0.14481E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.741E-03 predicted gradient component= -0.1751436685E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425442381E-01 0.7407723158E-03 0.1702113608E-02 after 1052 steps, step: 0.0001114846 D,D2,D3,E+,E-,E,RMS= -0.14344E-01 -0.14255E-01 -0.14433E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.145E-02 predicted gradient component= -0.1751868695E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425483718E-01 0.1448459018E-02 0.2899913280E-02 after 1053 steps, step: 0.0002257879 D,D2,D3,E+,E-,E,RMS= -0.14329E-01 -0.14255E-01 -0.14403E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.900E-03 predicted gradient component= -0.1751425316E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425530372E-01 0.9001635773E-03 0.3272738439E-02 after 1054 steps, step: 0.0002484790 D,D2,D3,E+,E-,E,RMS= -0.14299E-01 -0.14256E-01 -0.14342E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.634E-03 predicted gradient component= -0.1751016043E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425566879E-01 0.6344013393E-03 0.2560841935E-02 after 1055 steps, step: 0.0001609637 D,D2,D3,E+,E-,E,RMS= -0.14365E-01 -0.14256E-01 -0.14475E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.800E-03 predicted gradient component= -0.1750561296E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425605318E-01 0.8000352230E-03 0.2696340315E-02 after 1056 steps, step: 0.0002280951 D,D2,D3,E+,E-,E,RMS= -0.14328E-01 -0.14256E-01 -0.14400E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.153E-02 predicted gradient component= -0.1750947831E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425637754E-01 0.1533285951E-02 0.2275159619E-02 after 1057 steps, step: 0.0002075152 D,D2,D3,E+,E-,E,RMS= -0.14365E-01 -0.14257E-01 -0.14472E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.874E-03 predicted gradient component= -0.1753187462E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425672864E-01 0.8744374925E-03 0.2462728632E-02 after 1058 steps, step: 0.0000728439 D,D2,D3,E+,E-,E,RMS= -0.14329E-01 -0.14257E-01 -0.14401E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.638E-03 predicted gradient component= -0.1752925982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425710686E-01 0.6383579900E-03 0.2652857303E-02 after 1059 steps, step: 0.0001255928 D,D2,D3,E+,E-,E,RMS= -0.14361E-01 -0.14257E-01 -0.14465E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.752E-03 predicted gradient component= -0.1750470346E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425732301E-01 0.7518947246E-03 0.1516065195E-02 after 1060 steps, step: 0.0000874592 D,D2,D3,E+,E-,E,RMS= -0.14367E-01 -0.14258E-01 -0.14477E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.131E-02 predicted gradient component= -0.1752925982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425789000E-01 0.1305169213E-02 0.3976691774E-02 after 1061 steps, step: 0.0003909371 D,D2,D3,E+,E-,E,RMS= -0.14318E-01 -0.14258E-01 -0.14378E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.126E-02 predicted gradient component= -0.1751038781E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425832288E-01 0.1262272643E-02 0.3035959791E-02 after 1062 steps, step: 0.0001963621 D,D2,D3,E+,E-,E,RMS= -0.14332E-01 -0.14259E-01 -0.14405E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.851E-03 predicted gradient component= -0.1751675427E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425862900E-01 0.8510139365E-03 0.2146942372E-02 after 1063 steps, step: 0.0000235364 D,D2,D3,E+,E-,E,RMS= -0.14339E-01 -0.14259E-01 -0.14418E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.711E-03 predicted gradient component= -0.1750822776E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425909116E-01 0.7113986541E-03 0.3241116122E-02 after 1064 steps, step: 0.0001156431 D,D2,D3,E+,E-,E,RMS= -0.14330E-01 -0.14259E-01 -0.14401E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.106E-02 predicted gradient component= -0.1752925982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425948168E-01 0.1056492078E-02 0.2738709345E-02 after 1065 steps, step: 0.0001866283 D,D2,D3,E+,E-,E,RMS= -0.14362E-01 -0.14260E-01 -0.14464E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-02 predicted gradient component= -0.1752448497E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426006119E-01 0.1048655045E-02 0.4063865072E-02 after 1066 steps, step: 0.0003229856 D,D2,D3,E+,E-,E,RMS= -0.14345E-01 -0.14260E-01 -0.14429E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.359E-02 predicted gradient component= -0.1751470791E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1425961642E-01 0.3592268593E-02 0.3119086724E-02 after 1067 steps, step: 0.0006342257 D,D2,D3,E+,E-,E,RMS= -0.14333E-01 -0.14261E-01 -0.14405E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.781E-03 predicted gradient component= -0.1754256118E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426087399E-01 0.7814385742E-03 0.8818325420E-02 after 1068 steps, step: 0.0001014271 D,D2,D3,E+,E-,E,RMS= -0.14368E-01 -0.14261E-01 -0.14475E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.547E-03 predicted gradient component= -0.1752778189E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426106156E-01 0.5468074217E-03 0.1315238394E-02 after 1069 steps, step: 0.0000092960 D,D2,D3,E+,E-,E,RMS= -0.14380E-01 -0.14262E-01 -0.14499E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.724E-03 predicted gradient component= -0.1752437129E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426153713E-01 0.7238899072E-03 0.3334652222E-02 after 1070 steps, step: 0.0001569741 D,D2,D3,E+,E-,E,RMS= -0.14315E-01 -0.14262E-01 -0.14368E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.108E-02 predicted gradient component= -0.1752914613E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426188424E-01 0.1082295647E-02 0.2433774044E-02 after 1071 steps, step: 0.0002350228 D,D2,D3,E+,E-,E,RMS= -0.14355E-01 -0.14262E-01 -0.14447E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.791E-03 predicted gradient component= -0.1750197498E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426238128E-01 0.7909432445E-03 0.3485001856E-02 after 1072 steps, step: 0.0003794604 D,D2,D3,E+,E-,E,RMS= -0.14380E-01 -0.14263E-01 -0.14496E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.107E-02 predicted gradient component= -0.1751709533E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426284063E-01 0.1065557230E-02 0.3220628243E-02 after 1073 steps, step: 0.0003395490 D,D2,D3,E+,E-,E,RMS= -0.14333E-01 -0.14263E-01 -0.14402E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.722E-03 predicted gradient component= -0.1752243861E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426335684E-01 0.7220989557E-03 0.3619121630E-02 after 1074 steps, step: 0.0003917829 D,D2,D3,E+,E-,E,RMS= -0.14332E-01 -0.14264E-01 -0.14400E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.757E-03 predicted gradient component= -0.1752096068E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426371317E-01 0.7570478417E-03 0.2498138045E-02 after 1075 steps, step: 0.0000939703 D,D2,D3,E+,E-,E,RMS= -0.14345E-01 -0.14264E-01 -0.14425E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.945E-03 predicted gradient component= -0.1751425316E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426417542E-01 0.9450707091E-03 0.3240655672E-02 after 1076 steps, step: 0.0001804115 D,D2,D3,E+,E-,E,RMS= -0.14355E-01 -0.14265E-01 -0.14446E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.792E-03 predicted gradient component= -0.1753005563E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426458724E-01 0.7917309473E-03 0.2886980373E-02 after 1077 steps, step: 0.0000940352 D,D2,D3,E+,E-,E,RMS= -0.14361E-01 -0.14265E-01 -0.14458E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.895E-03 predicted gradient component= -0.1751027412E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426509200E-01 0.8948773027E-03 0.3538419036E-02 after 1078 steps, step: 0.0001740687 D,D2,D3,E+,E-,E,RMS= -0.14349E-01 -0.14265E-01 -0.14433E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.206E-02 predicted gradient component= -0.1751652690E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426549891E-01 0.2062937990E-02 0.2852415363E-02 after 1079 steps, step: 0.0003788781 D,D2,D3,E+,E-,E,RMS= -0.14393E-01 -0.14266E-01 -0.14519E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.711E-03 predicted gradient component= -0.1752005119E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426607005E-01 0.7111893782E-03 0.4003470855E-02 after 1080 steps, step: 0.0001479443 D,D2,D3,E+,E-,E,RMS= -0.14351E-01 -0.14266E-01 -0.14436E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.644E-03 predicted gradient component= -0.1749936018E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426631541E-01 0.6444669952E-03 0.1719858181E-02 after 1081 steps, step: 0.0000395333 D,D2,D3,E+,E-,E,RMS= -0.14335E-01 -0.14267E-01 -0.14404E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.895E-03 predicted gradient component= -0.1752937351E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426671670E-01 0.8947281928E-03 0.2812769854E-02 after 1082 steps, step: 0.0001639656 D,D2,D3,E+,E-,E,RMS= -0.14398E-01 -0.14267E-01 -0.14530E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.205E-02 predicted gradient component= -0.1752823664E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426687791E-01 0.2050703625E-02 0.1129962689E-02 after 1083 steps, step: 0.0002385602 D,D2,D3,E+,E-,E,RMS= -0.14408E-01 -0.14267E-01 -0.14548E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.934E-03 predicted gradient component= -0.1751550371E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426730162E-01 0.9344677650E-03 0.2969799903E-02 after 1084 steps, step: 0.0000372442 D,D2,D3,E+,E-,E,RMS= -0.14347E-01 -0.14268E-01 -0.14426E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.625E-03 predicted gradient component= -0.1751277523E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426771200E-01 0.6249747799E-03 0.2876318330E-02 after 1085 steps, step: 0.0001513491 D,D2,D3,E+,E-,E,RMS= -0.14386E-01 -0.14268E-01 -0.14504E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.884E-03 predicted gradient component= -0.1750663614E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426803662E-01 0.8841883077E-03 0.2275149389E-02 after 1086 steps, step: 0.0002119427 D,D2,D3,E+,E-,E,RMS= -0.14335E-01 -0.14269E-01 -0.14401E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.105E-02 predicted gradient component= -0.1752732715E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426857501E-01 0.1046914510E-02 0.3773268190E-02 after 1087 steps, step: 0.0003211766 D,D2,D3,E+,E-,E,RMS= -0.14366E-01 -0.14268E-01 -0.14465E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.381E-02 predicted gradient component= -0.1751743639E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426789661E-01 0.3809384717E-02 0.4754767725E-02 after 1088 steps, step: 0.0007923136 D,D2,D3,E+,E-,E,RMS= -0.14335E-01 -0.14269E-01 -0.14402E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.707E-03 predicted gradient component= -0.1752209755E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426934434E-01 0.7074692096E-03 0.1014578462E-01 after 1089 steps, step: 0.0002405860 D,D2,D3,E+,E-,E,RMS= -0.14351E-01 -0.14269E-01 -0.14432E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.606E-03 predicted gradient component= -0.1752198386E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426949298E-01 0.6056403469E-03 0.1041654989E-02 after 1090 steps, step: 0.0000186208 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14270E-01 -0.14286E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.771E-03 predicted gradient component= -0.1751402579E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1426999564E-01 0.7709119245E-03 0.3522444980E-02 after 1091 steps, step: 0.0001526978 D,D2,D3,E+,E-,E,RMS= -0.14306E-01 -0.14270E-01 -0.14343E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.269E-02 predicted gradient component= -0.1753414836E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427004088E-01 0.2693418089E-02 0.3170462714E-03 after 1092 steps, step: 0.0003693272 D,D2,D3,E+,E-,E,RMS= -0.14381E-01 -0.14271E-01 -0.14491E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.959E-03 predicted gradient component= -0.1752061962E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427072036E-01 0.9593179616E-03 0.4761390690E-02 after 1093 steps, step: 0.0000693009 D,D2,D3,E+,E-,E,RMS= -0.14314E-01 -0.14271E-01 -0.14356E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.663E-03 predicted gradient component= -0.1751664058E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427105119E-01 0.6634880781E-03 0.2318151589E-02 after 1094 steps, step: 0.0001819107 D,D2,D3,E+,E-,E,RMS= -0.14332E-01 -0.14271E-01 -0.14392E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.913E-03 predicted gradient component= -0.1753210199E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427148225E-01 0.9134204127E-03 0.3020459546E-02 after 1095 steps, step: 0.0003810959 D,D2,D3,E+,E-,E,RMS= -0.14348E-01 -0.14272E-01 -0.14424E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.926E-03 predicted gradient component= -0.1751720902E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427211574E-01 0.9257583180E-03 0.4438646590E-02 after 1096 steps, step: 0.0004743285 D,D2,D3,E+,E-,E,RMS= -0.14315E-01 -0.14272E-01 -0.14357E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.281E-02 predicted gradient component= -0.1755483936E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427246934E-01 0.2814821002E-02 0.2477483937E-02 after 1097 steps, step: 0.0008684703 D,D2,D3,E+,E-,E,RMS= -0.14385E-01 -0.14273E-01 -0.14496E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.679E-03 predicted gradient component= -0.1753073775E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427337008E-01 0.6790034515E-03 0.6310623401E-02 after 1098 steps, step: 0.0002343730 D,D2,D3,E+,E-,E,RMS= -0.14352E-01 -0.14274E-01 -0.14431E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.613E-03 predicted gradient component= -0.1749913281E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427362815E-01 0.6130442040E-03 0.1808068357E-02 after 1099 steps, step: 0.0001047119 D,D2,D3,E+,E-,E,RMS= -0.14391E-01 -0.14274E-01 -0.14508E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.102E-02 predicted gradient component= -0.1752687240E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427427930E-01 0.1020190956E-02 0.4561688027E-02 after 1100 steps, step: 0.0000968670 D,D2,D3,E+,E-,E,RMS= -0.14384E-01 -0.14274E-01 -0.14494E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.295E-02 predicted gradient component= -0.1752027856E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427426951E-01 0.2946314306E-02 0.6859538819E-04 after 1101 steps, step: 0.0003171021 D,D2,D3,E+,E-,E,RMS= -0.14368E-01 -0.14275E-01 -0.14460E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.820E-03 predicted gradient component= -0.1751982381E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427529601E-01 0.8203193941E-03 0.7190732743E-02 after 1102 steps, step: 0.0001237990 D,D2,D3,E+,E-,E,RMS= -0.14349E-01 -0.14276E-01 -0.14423E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.566E-03 predicted gradient component= -0.1753926426E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427561654E-01 0.5657049337E-03 0.2245311344E-02 after 1103 steps, step: 0.0002338685 D,D2,D3,E+,E-,E,RMS= -0.14338E-01 -0.14276E-01 -0.14400E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.716E-03 predicted gradient component= -0.1755063295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427594141E-01 0.7157125684E-03 0.2275622200E-02 after 1104 steps, step: 0.0003692195 D,D2,D3,E+,E-,E,RMS= -0.14375E-01 -0.14276E-01 -0.14475E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.207E-02 predicted gradient component= -0.1751834589E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427603217E-01 0.2069338771E-02 0.6357943019E-03 after 1105 steps, step: 0.0004621758 D,D2,D3,E+,E-,E,RMS= -0.14336E-01 -0.14276E-01 -0.14395E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.822E-03 predicted gradient component= -0.1752891876E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427645999E-01 0.8217902310E-03 0.2996689175E-02 after 1106 steps, step: 0.0000512448 D,D2,D3,E+,E-,E,RMS= -0.14355E-01 -0.14277E-01 -0.14432E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.510E-03 predicted gradient component= -0.1754926870E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427673177E-01 0.5104176993E-03 0.1903627026E-02 after 1107 steps, step: 0.0000878168 D,D2,D3,E+,E-,E,RMS= -0.14350E-01 -0.14277E-01 -0.14423E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.683E-03 predicted gradient component= -0.1751629952E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427699670E-01 0.6828805081E-03 0.1855631045E-02 after 1108 steps, step: 0.0001733850 D,D2,D3,E+,E-,E,RMS= -0.14392E-01 -0.14277E-01 -0.14507E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.761E-03 predicted gradient component= -0.1754460754E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427735997E-01 0.7610308415E-03 0.2544401817E-02 after 1109 steps, step: 0.0002336741 D,D2,D3,E+,E-,E,RMS= -0.14378E-01 -0.14277E-01 -0.14479E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.282E-02 predicted gradient component= -0.1754222012E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427708319E-01 0.2824471434E-02 0.1938658896E-02 after 1110 steps, step: 0.0006324560 D,D2,D3,E+,E-,E,RMS= -0.14401E-01 -0.14278E-01 -0.14524E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.539E-03 predicted gradient component= -0.1752016487E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427794406E-01 0.5390678432E-03 0.6029412743E-02 after 1111 steps, step: 0.0001429826 D,D2,D3,E+,E-,E,RMS= -0.14338E-01 -0.14278E-01 -0.14397E-01 -1034.39683737 -1034.39683734 -1034.39683735 0.468E-03 predicted gradient component= -0.1753232937E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1427804275E-01 0.4679987173E-03 0.6911433293E-03 after 1112 steps, step: 0.0000214709 xmylbfgs> Smallest eigenvalue converged in 1112 steps. Eigenvalue= -0.0142780 RMS force= 0.0004680 % change= 0.69114E-03 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001557438 beig> Overlap with previous vector= 71.7227553 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.175347E-04 -0.142780E-01 -0.122809E-02 0.110000E+00 0.193728E-03 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1034.396837 0.9113952135E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0005701545 mylbfgs> Final energy is -1034.3968373383941 bfgsts> RMS grad= 0.0000009 subspace grad= 0.0000009 unscaled EF step length= 0.0012281 Converged to TS (number of iterations): 1 DNEB run yielded 1 true transition state(s) time= 94.81 Energies: -1034.3968373383941 >>>>> Path run for ts 2 ... bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> projections of step onto directions of minima 1 and 2 are: 0.7782341353 -0.7481823057 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.142780E-01 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40026332930 -1034.40354674740 -0.670940900681671E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40354674740 -1034.40433793523 -0.750059683173276E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40433793526 -1034.40379525258 -0.750059686879467E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40423407139 -1034.40433793525 -0.750059685606175E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40433793525 -1034.40424568577 -0.750059685287852E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40433264295 -1034.40433793528 -0.750059688152760E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40433793526 -1034.40431800258 -0.750059686697568E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434124686 -1034.40433793526 -0.750390847042581E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40433996371 -1034.40434124690 -0.750390850907934E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434124689 -1034.40434077607 -0.750390849589166E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434105327 -1034.40434124689 -0.750390849816540E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434124688 -1034.40434118191 -0.750390848361349E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434121641 -1034.40434124689 -0.750390849452742E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434124689 -1034.40434123882 -0.750390849748328E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434124160 -1034.40434124688 -0.750390848975258E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40434124688 -1034.40434124626 -0.750390849020732E-02 path> golden section + pushoff, energy, delta, step: -1034.40434124688 -0.750390849020732E-02 1.51149584430938 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1034.404341 0.6344810701E-01 after 0 steps energy increase: -1034.40434124650 to -1027.53606298521 decreasing step to 0.10000000E-01 energy increase: -1034.40434124650 to -1034.35644807156 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1034.405951 0.3824929182E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1034.407285 0.2892617274E-01 after 2 steps, step: 0.14532E-02 mylbfgs> Energy and RMS force= -1034.407981 0.2949038257E-01 after 3 steps, step: 0.18922E-02 mylbfgs> Energy and RMS force= -1034.408171 0.2526162476E-01 after 4 steps, step: 0.92521E-03 mylbfgs> Energy and RMS force= -1034.408321 0.1152977427E-01 after 5 steps, step: 0.33654E-03 mylbfgs> Energy and RMS force= -1034.408428 0.8766940561E-02 after 6 steps, step: 0.34227E-03 mylbfgs> Energy and RMS force= -1034.408625 0.1209910380E-01 after 7 steps, step: 0.10541E-02 mylbfgs> Energy and RMS force= -1034.408784 0.1232907883E-01 after 8 steps, step: 0.12199E-02 energy increase: -1034.40878420384 to -1034.40862551786 decreasing step to 0.22004976E-03 mylbfgs> Energy and RMS force= -1034.408815 0.1031883200E-01 after 9 steps, step: 0.22005E-03 mylbfgs> Energy and RMS force= -1034.408914 0.6139700549E-02 after 10 steps, step: 0.11392E-02 mylbfgs> Energy and RMS force= -1034.408968 0.5859649300E-02 after 11 steps, step: 0.52235E-03 mylbfgs> Energy and RMS force= -1034.409079 0.9773378461E-02 after 12 steps, step: 0.15068E-02 mylbfgs> Energy and RMS force= -1034.409045 0.2350230314E-01 after 13 steps, step: 0.17315E-02 mylbfgs> Energy and RMS force= -1034.409165 0.6440290612E-02 after 14 steps, step: 0.60217E-03 mylbfgs> Energy and RMS force= -1034.409194 0.4834200318E-02 after 15 steps, step: 0.19039E-03 mylbfgs> Energy and RMS force= -1034.409256 0.7313784014E-02 after 16 steps, step: 0.86548E-03 mylbfgs> Energy and RMS force= -1034.409313 0.7741809737E-02 after 17 steps, step: 0.10750E-02 mylbfgs> Energy and RMS force= -1034.409319 0.2446507936E-01 after 18 steps, step: 0.24438E-02 mylbfgs> Energy and RMS force= -1034.409430 0.4704815718E-02 after 19 steps, step: 0.53761E-03 mylbfgs> Energy and RMS force= -1034.409445 0.3136193025E-02 after 20 steps, step: 0.17686E-03 mylbfgs> Energy and RMS force= -1034.409465 0.3865669382E-02 after 21 steps, step: 0.41311E-03 mylbfgs> Energy and RMS force= -1034.409494 0.5623464169E-02 after 22 steps, step: 0.66964E-03 mylbfgs> Energy and RMS force= -1034.409519 0.9844281841E-02 after 23 steps, step: 0.16430E-02 mylbfgs> Energy and RMS force= -1034.409553 0.4058894608E-02 after 24 steps, step: 0.43251E-03 mylbfgs> Energy and RMS force= -1034.409570 0.3792098304E-02 after 25 steps, step: 0.28741E-03 mylbfgs> Energy and RMS force= -1034.409590 0.4432844325E-02 after 26 steps, step: 0.52543E-03 mylbfgs> Energy and RMS force= -1034.409622 0.7382164841E-02 after 27 steps, step: 0.12322E-02 mylbfgs> Energy and RMS force= -1034.409649 0.7228751585E-02 after 28 steps, step: 0.16166E-02 mylbfgs> Energy and RMS force= -1034.409672 0.3968177825E-02 after 29 steps, step: 0.24140E-03 mylbfgs> Energy and RMS force= -1034.409695 0.4301098716E-02 after 30 steps, step: 0.48498E-03 mylbfgs> Energy and RMS force= -1034.409715 0.5274354207E-02 after 31 steps, step: 0.65494E-03 mylbfgs> Energy and RMS force= -1034.409763 0.8952097816E-02 after 32 steps, step: 0.23862E-02 mylbfgs> Energy and RMS force= -1034.409802 0.6834885346E-02 after 33 steps, step: 0.18831E-02 mylbfgs> Energy and RMS force= -1034.409828 0.4484808712E-02 after 34 steps, step: 0.48282E-03 mylbfgs> Energy and RMS force= -1034.409857 0.4791284568E-02 after 35 steps, step: 0.79886E-03 mylbfgs> Energy and RMS force= -1034.409880 0.5355203080E-02 after 36 steps, step: 0.95458E-03 mylbfgs> Energy and RMS force= -1034.409913 0.5932830335E-02 after 37 steps, step: 0.21579E-02 mylbfgs> Energy and RMS force= -1034.409934 0.5767011962E-02 after 38 steps, step: 0.10391E-02 mylbfgs> Energy and RMS force= -1034.409948 0.3893217061E-02 after 39 steps, step: 0.13102E-03 mylbfgs> Energy and RMS force= -1034.409969 0.3453466276E-02 after 40 steps, step: 0.50869E-03 mylbfgs> Energy and RMS force= -1034.409985 0.4593813699E-02 after 41 steps, step: 0.82701E-03 mylbfgs> Energy and RMS force= -1034.410006 0.4299796977E-02 after 42 steps, step: 0.14255E-02 mylbfgs> Energy and RMS force= -1034.410026 0.4874961150E-02 after 43 steps, step: 0.12426E-02 mylbfgs> Energy and RMS force= -1034.410050 0.4352813377E-02 after 44 steps, step: 0.13178E-02 mylbfgs> Energy and RMS force= -1034.410073 0.4438032552E-02 after 45 steps, step: 0.98327E-03 mylbfgs> Energy and RMS force= -1034.410095 0.5701407599E-02 after 46 steps, step: 0.13157E-02 mylbfgs> Energy and RMS force= -1034.410114 0.3763196867E-02 after 47 steps, step: 0.60101E-03 mylbfgs> Energy and RMS force= -1034.410130 0.3814070905E-02 after 48 steps, step: 0.57278E-03 mylbfgs> Energy and RMS force= -1034.410148 0.5457382753E-02 after 49 steps, step: 0.12129E-02 mylbfgs> Energy and RMS force= -1034.410168 0.4250720956E-02 after 50 steps, step: 0.13600E-02 mylbfgs> Energy and RMS force= -1034.410185 0.3826477211E-02 after 51 steps, step: 0.94481E-03 mylbfgs> Energy and RMS force= -1034.410211 0.5491855889E-02 after 52 steps, step: 0.18209E-02 mylbfgs> Energy and RMS force= -1034.410232 0.6343732354E-02 after 53 steps, step: 0.15068E-02 mylbfgs> Energy and RMS force= -1034.410253 0.4570646032E-02 after 54 steps, step: 0.57346E-03 mylbfgs> Energy and RMS force= -1034.410291 0.5360751837E-02 after 55 steps, step: 0.18615E-02 mylbfgs> Energy and RMS force= -1034.410307 0.6668640132E-02 after 56 steps, step: 0.13030E-02 mylbfgs> Energy and RMS force= -1034.410325 0.5030158673E-02 after 57 steps, step: 0.94355E-03 mylbfgs> Energy and RMS force= -1034.410365 0.4414634686E-02 after 58 steps, step: 0.28385E-02 mylbfgs> Energy and RMS force= -1034.410383 0.5607757611E-02 after 59 steps, step: 0.14190E-02 mylbfgs> Energy and RMS force= -1034.410408 0.5057470081E-02 after 60 steps, step: 0.16128E-02 mylbfgs> Energy and RMS force= -1034.410422 0.1229585510E-01 after 61 steps, step: 0.33834E-02 mylbfgs> Energy and RMS force= -1034.410461 0.3816208115E-02 after 62 steps, step: 0.24403E-03 mylbfgs> Energy and RMS force= -1034.410472 0.3399225244E-02 after 63 steps, step: 0.26862E-03 mylbfgs> Energy and RMS force= -1034.410500 0.4498038909E-02 after 64 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1034.410526 0.8675991550E-02 after 65 steps, step: 0.25651E-02 mylbfgs> Energy and RMS force= -1034.410558 0.4942484881E-02 after 66 steps, step: 0.20865E-02 mylbfgs> Energy and RMS force= -1034.410588 0.3845177145E-02 after 67 steps, step: 0.27922E-02 mylbfgs> Energy and RMS force= -1034.410612 0.5575201738E-02 after 68 steps, step: 0.23892E-02 mylbfgs> Energy and RMS force= -1034.410641 0.6052318661E-02 after 69 steps, step: 0.27368E-02 mylbfgs> Energy and RMS force= -1034.410672 0.4820813854E-02 after 70 steps, step: 0.14190E-02 mylbfgs> Energy and RMS force= -1034.410707 0.5527107540E-02 after 71 steps, step: 0.17420E-02 mylbfgs> Energy and RMS force= -1034.410735 0.5510526033E-02 after 72 steps, step: 0.11815E-02 mylbfgs> Energy and RMS force= -1034.410769 0.5345649181E-02 after 73 steps, step: 0.19040E-02 mylbfgs> Energy and RMS force= -1034.410794 0.1332939338E-01 after 74 steps, step: 0.56071E-02 mylbfgs> Energy and RMS force= -1034.410843 0.4831271363E-02 after 75 steps, step: 0.14494E-02 mylbfgs> Energy and RMS force= -1034.410860 0.4199396140E-02 after 76 steps, step: 0.64457E-03 mylbfgs> Energy and RMS force= -1034.410894 0.4826709368E-02 after 77 steps, step: 0.21758E-02 mylbfgs> Energy and RMS force= -1034.410925 0.8391999442E-02 after 78 steps, step: 0.30423E-02 mylbfgs> Energy and RMS force= -1034.410960 0.4527901382E-02 after 79 steps, step: 0.26374E-02 mylbfgs> Energy and RMS force= -1034.410984 0.3623314458E-02 after 80 steps, step: 0.15020E-02 mylbfgs> Energy and RMS force= -1034.411008 0.5865085514E-02 after 81 steps, step: 0.19001E-02 mylbfgs> Energy and RMS force= -1034.411033 0.5952782199E-02 after 82 steps, step: 0.19927E-02 mylbfgs> Energy and RMS force= -1034.411062 0.5038311327E-02 after 83 steps, step: 0.17477E-02 mylbfgs> Energy and RMS force= -1034.411113 0.7264145818E-02 after 84 steps, step: 0.46933E-02 mylbfgs> Energy and RMS force= -1034.411148 0.7214792470E-02 after 85 steps, step: 0.33123E-02 mylbfgs> Energy and RMS force= -1034.411176 0.5090255526E-02 after 86 steps, step: 0.83666E-03 mylbfgs> Energy and RMS force= -1034.411216 0.5000890404E-02 after 87 steps, step: 0.26694E-02 mylbfgs> Energy and RMS force= -1034.411233 0.6358962556E-02 after 88 steps, step: 0.19377E-02 mylbfgs> Energy and RMS force= -1034.411252 0.5159547312E-02 after 89 steps, step: 0.12675E-02 mylbfgs> Energy and RMS force= -1034.411298 0.5277414776E-02 after 90 steps, step: 0.45530E-02 mylbfgs> Energy and RMS force= -1034.411317 0.6705675151E-02 after 91 steps, step: 0.20103E-02 mylbfgs> Energy and RMS force= -1034.411335 0.4791578816E-02 after 92 steps, step: 0.50019E-03 mylbfgs> Energy and RMS force= -1034.411372 0.4340960105E-02 after 93 steps, step: 0.20745E-02 mylbfgs> Energy and RMS force= -1034.411389 0.5820120452E-02 after 94 steps, step: 0.16574E-02 mylbfgs> Energy and RMS force= -1034.411413 0.5060950146E-02 after 95 steps, step: 0.20854E-02 mylbfgs> Energy and RMS force= -1034.411443 0.9658221112E-02 after 96 steps, step: 0.49330E-02 mylbfgs> Energy and RMS force= -1034.411472 0.3979200320E-02 after 97 steps, step: 0.18266E-02 mylbfgs> Energy and RMS force= -1034.411481 0.2823250963E-02 after 98 steps, step: 0.72616E-03 mylbfgs> Energy and RMS force= -1034.411498 0.3035505157E-02 after 99 steps, step: 0.37959E-03 mylbfgs> Energy and RMS force= -1034.411509 0.7705985133E-02 after 100 steps, step: 0.18992E-02 mylbfgs> Energy and RMS force= -1034.411527 0.3882586020E-02 after 101 steps, step: 0.10126E-02 mylbfgs> Energy and RMS force= -1034.411545 0.3401526286E-02 after 102 steps, step: 0.22207E-02 mylbfgs> Energy and RMS force= -1034.411560 0.3960225056E-02 after 103 steps, step: 0.19975E-02 mylbfgs> Energy and RMS force= -1034.411596 0.4770564030E-02 after 104 steps, step: 0.36927E-02 mylbfgs> Energy and RMS force= -1034.411539 0.2136290852E-01 after 105 steps, step: 0.70619E-02 mylbfgs> Energy and RMS force= -1034.411650 0.4267469676E-02 after 106 steps, step: 0.18567E-02 mylbfgs> Energy and RMS force= -1034.411663 0.2944961502E-02 after 107 steps, step: 0.41564E-03 mylbfgs> Energy and RMS force= -1034.411687 0.3775034675E-02 after 108 steps, step: 0.93395E-03 mylbfgs> Energy and RMS force= -1034.411705 0.7890673511E-02 after 109 steps, step: 0.23423E-02 mylbfgs> Energy and RMS force= -1034.411729 0.4843324199E-02 after 110 steps, step: 0.18950E-02 mylbfgs> Energy and RMS force= -1034.411759 0.3341643513E-02 after 111 steps, step: 0.37441E-02 mylbfgs> Energy and RMS force= -1034.411777 0.4222918174E-02 after 112 steps, step: 0.24131E-02 mylbfgs> Energy and RMS force= -1034.411801 0.5651203295E-02 after 113 steps, step: 0.37898E-02 mylbfgs> Energy and RMS force= -1034.411824 0.3879047976E-02 after 114 steps, step: 0.10744E-02 mylbfgs> Energy and RMS force= -1034.411849 0.4294898935E-02 after 115 steps, step: 0.92175E-03 mylbfgs> Energy and RMS force= -1034.411872 0.6148982378E-02 after 116 steps, step: 0.13985E-02 mylbfgs> Energy and RMS force= -1034.411901 0.4828645914E-02 after 117 steps, step: 0.22955E-02 mylbfgs> Energy and RMS force= -1034.411941 0.5649533100E-02 after 118 steps, step: 0.51929E-02 mylbfgs> Energy and RMS force= -1034.411964 0.6969390393E-02 after 119 steps, step: 0.46861E-02 mylbfgs> Energy and RMS force= -1034.411986 0.4462296783E-02 after 120 steps, step: 0.69615E-03 mylbfgs> Energy and RMS force= -1034.412023 0.4493815404E-02 after 121 steps, step: 0.20700E-02 mylbfgs> Energy and RMS force= -1034.412054 0.6080316699E-02 after 122 steps, step: 0.26861E-02 mylbfgs> Energy and RMS force= -1034.412088 0.9805430065E-02 after 123 steps, step: 0.62945E-02 mylbfgs> Energy and RMS force= -1034.412129 0.4946851798E-02 after 124 steps, step: 0.20151E-02 mylbfgs> Energy and RMS force= -1034.412161 0.5374058262E-02 after 125 steps, step: 0.20030E-02 mylbfgs> Energy and RMS force= -1034.412203 0.6611229060E-02 after 126 steps, step: 0.36735E-02 mylbfgs> Energy and RMS force= -1034.412264 0.9598106403E-02 after 127 steps, step: 0.71388E-02 mylbfgs> Energy and RMS force= -1034.412321 0.8678070698E-02 after 128 steps, step: 0.10332E-01 mylbfgs> Energy and RMS force= -1034.412370 0.5348896713E-02 after 129 steps, step: 0.11813E-02 mylbfgs> Energy and RMS force= -1034.412424 0.6982807359E-02 after 130 steps, step: 0.22628E-02 mylbfgs> Energy and RMS force= -1034.412474 0.8282336235E-02 after 131 steps, step: 0.42429E-02 mylbfgs> Energy and RMS force= -1034.412553 0.1046459071E-01 after 132 steps, step: 0.11834E-01 mylbfgs> Energy and RMS force= -1034.412612 0.6370436723E-02 after 133 steps, step: 0.54390E-02 mylbfgs> Energy and RMS force= -1034.412649 0.5942006391E-02 after 134 steps, step: 0.25908E-02 mylbfgs> Energy and RMS force= -1034.412697 0.7290265793E-02 after 135 steps, step: 0.42171E-02 mylbfgs> Energy and RMS force= -1034.412746 0.1285723810E-01 after 136 steps, step: 0.78668E-02 mylbfgs> Energy and RMS force= -1034.412810 0.7039431956E-02 after 137 steps, step: 0.37925E-02 mylbfgs> Energy and RMS force= -1034.412873 0.5965500577E-02 after 138 steps, step: 0.52914E-02 mylbfgs> Energy and RMS force= -1034.412916 0.6876054602E-02 after 139 steps, step: 0.42838E-02 mylbfgs> Energy and RMS force= -1034.412981 0.1418884537E-01 after 140 steps, step: 0.11713E-01 mylbfgs> Energy and RMS force= -1034.413058 0.6526508699E-02 after 141 steps, step: 0.64001E-02 mylbfgs> Energy and RMS force= -1034.413098 0.5196323665E-02 after 142 steps, step: 0.13028E-02 mylbfgs> Energy and RMS force= -1034.413150 0.7452584297E-02 after 143 steps, step: 0.35623E-02 mylbfgs> Energy and RMS force= -1034.413195 0.1051975137E-01 after 144 steps, step: 0.61207E-02 mylbfgs> Energy and RMS force= -1034.413247 0.7366406199E-02 after 145 steps, step: 0.40600E-02 mylbfgs> Energy and RMS force= -1034.413335 0.6808892944E-02 after 146 steps, step: 0.10073E-01 mylbfgs> Energy and RMS force= -1034.413383 0.8601394248E-02 after 147 steps, step: 0.59470E-02 mylbfgs> Energy and RMS force= -1034.413453 0.7801840471E-02 after 148 steps, step: 0.74646E-02 mylbfgs> Energy and RMS force= -1034.413454 0.2447117242E-01 after 149 steps, step: 0.14544E-01 mylbfgs> Energy and RMS force= -1034.413584 0.6415750479E-02 after 150 steps, step: 0.12807E-02 mylbfgs> Energy and RMS force= -1034.413614 0.5082501423E-02 after 151 steps, step: 0.61724E-03 mylbfgs> Energy and RMS force= -1034.413682 0.6983181617E-02 after 152 steps, step: 0.38766E-02 mylbfgs> Energy and RMS force= -1034.413760 0.8540811930E-02 after 153 steps, step: 0.82218E-02 mylbfgs> Energy and RMS force= -1034.413803 0.1704276730E-01 after 154 steps, step: 0.20255E-01 mylbfgs> Energy and RMS force= -1034.413908 0.5949350994E-02 after 155 steps, step: 0.16325E-02 mylbfgs> Energy and RMS force= -1034.413952 0.6072427884E-02 after 156 steps, step: 0.21969E-02 mylbfgs> Energy and RMS force= -1034.414014 0.7193050314E-02 after 157 steps, step: 0.53164E-02 mylbfgs> Energy and RMS force= -1034.414047 0.1918550322E-01 after 158 steps, step: 0.10679E-01 mylbfgs> Energy and RMS force= -1034.414138 0.7038849443E-02 after 159 steps, step: 0.37515E-02 mylbfgs> Energy and RMS force= -1034.414184 0.5197163487E-02 after 160 steps, step: 0.29547E-02 mylbfgs> Energy and RMS force= -1034.414236 0.7097860733E-02 after 161 steps, step: 0.55318E-02 mylbfgs> Energy and RMS force= -1034.414316 0.7829261158E-02 after 162 steps, step: 0.85004E-02 mylbfgs> Energy and RMS force= -1034.414329 0.2863338845E-01 after 163 steps, step: 0.20749E-01 mylbfgs> Energy and RMS force= -1034.414516 0.7845661452E-02 after 164 steps, step: 0.40635E-02 mylbfgs> Energy and RMS force= -1034.414573 0.5137202531E-02 after 165 steps, step: 0.15384E-02 mylbfgs> Energy and RMS force= -1034.414652 0.7138379986E-02 after 166 steps, step: 0.67050E-02 mylbfgs> Energy and RMS force= -1034.414743 0.1073432637E-01 after 167 steps, step: 0.10667E-01 mylbfgs> Energy and RMS force= -1034.414853 0.8691378363E-02 after 168 steps, step: 0.19395E-01 mylbfgs> Energy and RMS force= -1034.414936 0.6032732981E-02 after 169 steps, step: 0.40768E-02 mylbfgs> Energy and RMS force= -1034.415027 0.7994845553E-02 after 170 steps, step: 0.64498E-02 mylbfgs> Energy and RMS force= -1034.415074 0.1648797396E-01 after 171 steps, step: 0.90640E-02 mylbfgs> Energy and RMS force= -1034.415158 0.8645246412E-02 after 172 steps, step: 0.41744E-02 mylbfgs> Energy and RMS force= -1034.415256 0.7037337835E-02 after 173 steps, step: 0.94254E-02 mylbfgs> Energy and RMS force= -1034.415322 0.8413963782E-02 after 174 steps, step: 0.84733E-02 mylbfgs> Energy and RMS force= -1034.415481 0.9818717768E-02 after 175 steps, step: 0.18346E-01 energy increase: -1034.41548146886 to -1034.41521430192 decreasing step to 0.41083874E-02 mylbfgs> Energy and RMS force= -1034.415522 0.9079524786E-02 after 176 steps, step: 0.41084E-02 mylbfgs> Energy and RMS force= -1034.415698 0.7952047029E-02 after 177 steps, step: 0.23548E-01 mylbfgs> Energy and RMS force= -1034.415864 0.1054540097E-01 after 178 steps, step: 0.17902E-01 mylbfgs> Energy and RMS force= -1034.415989 0.1985866541E-01 after 179 steps, step: 0.35874E-01 mylbfgs> Energy and RMS force= -1034.416135 0.7665347661E-02 after 180 steps, step: 0.81669E-02 mylbfgs> Energy and RMS force= -1034.416182 0.7085113938E-02 after 181 steps, step: 0.47487E-02 mylbfgs> Energy and RMS force= -1034.416304 0.9295323384E-02 after 182 steps, step: 0.31946E-02 mylbfgs> Energy and RMS force= -1034.416346 0.2272356391E-01 after 183 steps, step: 0.21384E-01 mylbfgs> Energy and RMS force= -1034.416495 0.7733730258E-02 after 184 steps, step: 0.61064E-02 mylbfgs> Energy and RMS force= -1034.416550 0.5920120086E-02 after 185 steps, step: 0.10729E-01 mylbfgs> Energy and RMS force= -1034.416621 0.7532387972E-02 after 186 steps, step: 0.15783E-01 mylbfgs> Energy and RMS force= -1034.416687 0.2006571897E-01 after 187 steps, step: 0.21195E-01 mylbfgs> Energy and RMS force= -1034.416809 0.9501247679E-02 after 188 steps, step: 0.66861E-02 mylbfgs> Energy and RMS force= -1034.416914 0.7700907429E-02 after 189 steps, step: 0.19150E-02 mylbfgs> Energy and RMS force= -1034.417011 0.9221952516E-02 after 190 steps, step: 0.31476E-02 mylbfgs> Energy and RMS force= -1034.417216 0.1132424506E-01 after 191 steps, step: 0.17668E-01 energy increase: -1034.41721616627 to -1034.41710420939 decreasing step to 0.46049454E-02 mylbfgs> Energy and RMS force= -1034.417277 0.1071415674E-01 after 192 steps, step: 0.46049E-02 mylbfgs> Energy and RMS force= -1034.417614 0.1036027165E-01 after 193 steps, step: 0.45255E-01 mylbfgs> Energy and RMS force= -1034.417698 0.3675114508E-01 after 194 steps, step: 0.36787E-01 mylbfgs> Energy and RMS force= -1034.418049 0.1581911883E-01 after 195 steps, step: 0.10166E-01 mylbfgs> Energy and RMS force= -1034.418315 0.9136725522E-02 after 196 steps, step: 0.19560E-01 mylbfgs> Energy and RMS force= -1034.418487 0.1130815013E-01 after 197 steps, step: 0.20879E-01 mylbfgs> Energy and RMS force= -1034.418940 0.1471668886E-01 after 198 steps, step: 0.48327E-01 mylbfgs> Energy and RMS force= -1034.418976 0.4873186410E-01 after 199 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.419662 0.1341204427E-01 after 200 steps, step: 0.28475E-02 mylbfgs> Energy and RMS force= -1034.419834 0.1034912501E-01 after 201 steps, step: 0.18359E-02 mylbfgs> Energy and RMS force= -1034.420118 0.1576255408E-01 after 202 steps, step: 0.25484E-01 mylbfgs> Energy and RMS force= -1034.420344 0.3025717718E-01 after 203 steps, step: 0.45226E-01 mylbfgs> Energy and RMS force= -1034.420658 0.1414440718E-01 after 204 steps, step: 0.15883E-01 mylbfgs> Energy and RMS force= -1034.420917 0.1151142493E-01 after 205 steps, step: 0.30573E-01 mylbfgs> Energy and RMS force= -1034.421117 0.1308687861E-01 after 206 steps, step: 0.23673E-01 mylbfgs> Energy and RMS force= -1034.421606 0.2826444939E-01 after 207 steps, step: 0.68955E-01 mylbfgs> Energy and RMS force= -1034.422060 0.1896782308E-01 after 208 steps, step: 0.71036E-01 mylbfgs> Energy and RMS force= -1034.422354 0.1308725143E-01 after 209 steps, step: 0.21066E-02 mylbfgs> Energy and RMS force= -1034.422675 0.1527563013E-01 after 210 steps, step: 0.64039E-02 mylbfgs> Energy and RMS force= -1034.422981 0.1944436619E-01 after 211 steps, step: 0.33035E-01 mylbfgs> Energy and RMS force= -1034.423493 0.1895316236E-01 after 212 steps, step: 0.50299E-01 mylbfgs> Energy and RMS force= -1034.423807 0.4896210394E-01 after 213 steps, step: 0.92548E-01 mylbfgs> Energy and RMS force= -1034.424494 0.1603397764E-01 after 214 steps, step: 0.38927E-01 mylbfgs> Energy and RMS force= -1034.424786 0.1325597918E-01 after 215 steps, step: 0.31157E-02 mylbfgs> Energy and RMS force= -1034.425258 0.1890686178E-01 after 216 steps, step: 0.51969E-01 mylbfgs> Energy and RMS force= -1034.425813 0.3395839755E-01 after 217 steps, step: 0.55451E-01 mylbfgs> Energy and RMS force= -1034.426571 0.2191260635E-01 after 218 steps, step: 0.91114E-01 mylbfgs> Energy and RMS force= -1034.427235 0.1818682242E-01 after 219 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.428026 0.3713052384E-01 after 220 steps, step: 0.93680E-01 mylbfgs> Energy and RMS force= -1034.428762 0.2781206907E-01 after 221 steps, step: 0.47009E-01 mylbfgs> Energy and RMS force= -1034.429478 0.2425150473E-01 after 222 steps, step: 0.63978E-01 mylbfgs> Energy and RMS force= -1034.430786 0.3061903047E-01 after 223 steps, step: 0.51586E-01 mylbfgs> Energy and RMS force= -1034.431670 0.3711667867E-01 after 224 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.432652 0.3114820433E-01 after 225 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.434018 0.3367245930E-01 after 226 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.435216 0.3014682376E-01 after 227 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.436109 0.2857313810E-01 after 228 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.437571 0.3138218389E-01 after 229 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.438825 0.3227764152E-01 after 230 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.439851 0.2857381163E-01 after 231 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.441557 0.3387941805E-01 after 232 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.442801 0.2655778777E-01 after 233 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.444014 0.2524885333E-01 after 234 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.445482 0.4149748003E-01 after 235 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.446903 0.3304757034E-01 after 236 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.448278 0.3481271332E-01 after 237 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.449936 0.3108163224E-01 after 238 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.451619 0.3155086787E-01 after 239 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.453595 0.4113292195E-01 after 240 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.455123 0.3686407606E-01 after 241 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.457623 0.7421480444E-01 after 242 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.459135 0.5995689630E-01 after 243 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.461504 0.3811005302E-01 after 244 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.463301 0.3137584334E-01 after 245 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.466436 0.6429523002E-01 after 246 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.467951 0.5398221532E-01 after 247 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.470842 0.4722197012E-01 after 248 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.473302 0.4668349830E-01 after 249 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.476580 0.4575947640E-01 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.478325 0.4790371430E-01 after 251 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.480727 0.4171009217E-01 after 252 steps, step: 0.55724E-01 mylbfgs> Energy and RMS force= -1034.482398 0.4349489302E-01 after 253 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.485504 0.3829699116E-01 after 254 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.486998 0.3985472250E-01 after 255 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.489487 0.3840286792E-01 after 256 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.491200 0.4379859551E-01 after 257 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.494063 0.3847131380E-01 after 258 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.495979 0.4467073496E-01 after 259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.498855 0.4017618391E-01 after 260 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.501414 0.4620946785E-01 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.504221 0.3912171459E-01 after 262 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.507241 0.4401389934E-01 after 263 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.509750 0.3652191120E-01 after 264 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.512245 0.3514729986E-01 after 265 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.514899 0.3712247035E-01 after 266 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.517141 0.3409103348E-01 after 267 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.519485 0.3862554429E-01 after 268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.522389 0.3607565818E-01 after 269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.524256 0.3641715202E-01 after 270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.527619 0.3773073826E-01 after 271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.529392 0.4093999709E-01 after 272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.532865 0.4113248817E-01 after 273 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.534602 0.4242931145E-01 after 274 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.539069 0.4429298870E-01 after 275 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.540645 0.4354139097E-01 after 276 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.545386 0.4590640524E-01 after 277 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.547150 0.5265825787E-01 after 278 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.552409 0.4817734759E-01 after 279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.554529 0.5731321526E-01 after 280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.558449 0.5572142593E-01 after 281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.561478 0.5088895487E-01 after 282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.565291 0.4451285289E-01 after 283 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.568822 0.4401774728E-01 after 284 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.572318 0.3972705903E-01 after 285 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.575511 0.3983383051E-01 after 286 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.579037 0.3672420800E-01 after 287 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.582276 0.4073408662E-01 after 288 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.585257 0.3798673316E-01 after 289 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.588484 0.4274303912E-01 after 290 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.591581 0.4037522108E-01 after 291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.594597 0.4234989416E-01 after 292 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.597690 0.4161647439E-01 after 293 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.601072 0.4317630047E-01 after 294 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.604148 0.4270048112E-01 after 295 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.607430 0.4496321066E-01 after 296 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.610979 0.4413814993E-01 after 297 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.614203 0.4808174222E-01 after 298 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.617696 0.4788179650E-01 after 299 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.621337 0.5513848741E-01 after 300 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.625041 0.5526165856E-01 after 301 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.628506 0.6452871038E-01 after 302 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.632569 0.6487853583E-01 after 303 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.635802 0.6763290426E-01 after 304 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.640711 0.6878455910E-01 after 305 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.644116 0.6667612620E-01 after 306 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.648975 0.6712593686E-01 after 307 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.653735 0.6842207837E-01 after 308 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.658994 0.6924319847E-01 after 309 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.664190 0.7273049485E-01 after 310 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.670029 0.7375516743E-01 after 311 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.675798 0.7593267497E-01 after 312 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.682189 0.7698514539E-01 after 313 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.688754 0.8111739840E-01 after 314 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.695634 0.8251097130E-01 after 315 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.702630 0.8583070928E-01 after 316 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.710118 0.8749275567E-01 after 317 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.717658 0.9033016984E-01 after 318 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.725624 0.9229137945E-01 after 319 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.733627 0.9515329105E-01 after 320 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.742236 0.9674417226E-01 after 321 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.750998 0.1002713776 after 322 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.760174 0.1019387803 after 323 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.769872 0.1054913619 after 324 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.779526 0.1074914650 after 325 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.789926 0.1105754932 after 326 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.800006 0.1129008434 after 327 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.811278 0.1160175135 after 328 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.821813 0.1178845348 after 329 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.833517 0.1214190904 after 330 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.844861 0.1227242022 after 331 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.856279 0.1279713772 after 332 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.868329 0.1287822388 after 333 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.879895 0.1344050601 after 334 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.892753 0.1352723905 after 335 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.903743 0.1374447572 after 336 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.917986 0.1382651715 after 337 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.927658 0.1390042748 after 338 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.942600 0.1392018917 after 339 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.952965 0.1443954878 after 340 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.969425 0.1441736415 after 341 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.979841 0.1436617383 after 342 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.997943 0.1428553546 after 343 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.009907 0.1417420022 after 344 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.028535 0.1398853367 after 345 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.042987 0.1458812259 after 346 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.063185 0.1429206533 after 347 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.079505 0.1523671031 after 348 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.101788 0.1481621725 after 349 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.121326 0.1585240995 after 350 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.145302 0.1531079819 after 351 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.168140 0.1639587183 after 352 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.193778 0.1568964347 after 353 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.219666 0.1654244703 after 354 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.247183 0.1564644767 after 355 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.274524 0.1553691315 after 356 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.305089 0.1449997023 after 357 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.332670 0.1493226437 after 358 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.366200 0.1370847021 after 359 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.393322 0.1541335356 after 360 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.429502 0.1405778498 after 361 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.455501 0.1563380785 after 362 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.493107 0.1440555787 after 363 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.520023 0.1525179500 after 364 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.559170 0.1387203346 after 365 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.586149 0.1421374080 after 366 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.626591 0.1236418838 after 367 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.650120 0.1353309183 after 368 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.691181 0.1204242347 after 369 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.711035 0.1441668286 after 370 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.752594 0.1217831679 after 371 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.766856 0.2608918397 after 372 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.811629 0.1211485268 after 373 steps, step: 0.55564E-01 mylbfgs> Energy and RMS force= -1035.847824 0.1335608697 after 374 steps, step: 0.76299E-01 mylbfgs> Energy and RMS force= -1035.871210 0.1807896130 after 375 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.896599 0.1249966384 after 376 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.913851 0.1034045797 after 377 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.928777 0.9554250659E-01 after 378 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.943087 0.9876533980E-01 after 379 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.957557 0.9204480218E-01 after 380 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.970622 0.8860137128E-01 after 381 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.983978 0.9144891543E-01 after 382 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.996951 0.8410280750E-01 after 383 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.009288 0.8453575948E-01 after 384 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.021169 0.7787385427E-01 after 385 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.033718 0.8313016834E-01 after 386 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.044668 0.7612834396E-01 after 387 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.056528 0.8026599171E-01 after 388 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.068017 0.7488475160E-01 after 389 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.079360 0.7576013662E-01 after 390 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.091120 0.7367945180E-01 after 391 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.103672 0.7623902714E-01 after 392 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.115748 0.7344207916E-01 after 393 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.129307 0.8484762879E-01 after 394 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.142399 0.7958138220E-01 after 395 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.157931 0.1019472524 after 396 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.171037 0.9438490343E-01 after 397 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.190426 0.1234137795 after 398 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.204067 0.1091357599 after 399 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.223351 0.1148878982 after 400 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.238313 0.9530006672E-01 after 401 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.259758 0.1222575481 after 402 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.277900 0.8498529605E-01 after 403 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.294831 0.1409285252 after 404 steps, step: 0.41491E-01 mylbfgs> Energy and RMS force= -1036.312368 0.9801877345E-01 after 405 steps, step: 0.61776E-01 mylbfgs> Energy and RMS force= -1036.325528 0.1013426427 after 406 steps, step: 0.72091E-01 mylbfgs> Energy and RMS force= -1036.339401 0.8330565849E-01 after 407 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.353332 0.9865401821E-01 after 408 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.364853 0.9560351506E-01 after 409 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.374669 0.9614413378E-01 after 410 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.385259 0.8730977049E-01 after 411 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.395725 0.8289842463E-01 after 412 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.405938 0.7376226972E-01 after 413 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.416185 0.7507462630E-01 after 414 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.426204 0.6482468155E-01 after 415 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.436167 0.6939131198E-01 after 416 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.446133 0.5855335124E-01 after 417 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.455557 0.6116818062E-01 after 418 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.465476 0.5398274030E-01 after 419 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.474604 0.5509040451E-01 after 420 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.484012 0.5518912506E-01 after 421 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.492941 0.5690708467E-01 after 422 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.502268 0.6458630253E-01 after 423 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.511939 0.6706224493E-01 after 424 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.522130 0.7683392557E-01 after 425 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.534237 0.9104760869E-01 after 426 steps, step: 0.57049E-01 mylbfgs> Energy and RMS force= -1036.546563 0.8900724539E-01 after 427 steps, step: 0.38869E-01 mylbfgs> Energy and RMS force= -1036.557530 0.6724678300E-01 after 428 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.564696 0.1080840307 after 429 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.573162 0.7336343752E-01 after 430 steps, step: 0.27763E-01 mylbfgs> Energy and RMS force= -1036.580256 0.7192342407E-01 after 431 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.587700 0.6678465710E-01 after 432 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.595287 0.7321325238E-01 after 433 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.603272 0.6270737313E-01 after 434 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.611500 0.6741880519E-01 after 435 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.619420 0.5376391069E-01 after 436 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.627599 0.6459822709E-01 after 437 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.635449 0.5166250206E-01 after 438 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.643594 0.6385090809E-01 after 439 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.651213 0.8597966408E-01 after 440 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.659432 0.6645300264E-01 after 441 steps, step: 0.36747E-01 mylbfgs> Energy and RMS force= -1036.669654 0.6559742786E-01 after 442 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.677473 0.8247620160E-01 after 443 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.685509 0.7661146216E-01 after 444 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.692730 0.6300999940E-01 after 445 steps, step: 0.35916E-01 mylbfgs> Energy and RMS force= -1036.701263 0.6593234275E-01 after 446 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.709175 0.7203494685E-01 after 447 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.716420 0.5971248702E-01 after 448 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.723288 0.5510941386E-01 after 449 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.730414 0.6682150557E-01 after 450 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.738053 0.5579118181E-01 after 451 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.746634 0.7404799398E-01 after 452 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.757303 0.6938006915E-01 after 453 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.769002 0.8863333065E-01 after 454 steps, step: 0.49713E-01 mylbfgs> Energy and RMS force= -1036.779498 0.1093615579 after 455 steps, step: 0.54653E-01 mylbfgs> Energy and RMS force= -1036.789888 0.6940464921E-01 after 456 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.798728 0.7103184906E-01 after 457 steps, step: 0.55682E-01 mylbfgs> Energy and RMS force= -1036.806318 0.7818883578E-01 after 458 steps, step: 0.24760E-01 mylbfgs> Energy and RMS force= -1036.815003 0.6870157750E-01 after 459 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.822259 0.5758005683E-01 after 460 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.828939 0.5361766904E-01 after 461 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.835782 0.4974463601E-01 after 462 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.843418 0.5761143068E-01 after 463 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.851221 0.5918549502E-01 after 464 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.860386 0.7053765841E-01 after 465 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.871537 0.7843776092E-01 after 466 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.884202 0.8557163798E-01 after 467 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.896913 0.1006154954 after 468 steps, step: 0.50060E-01 mylbfgs> Energy and RMS force= -1036.910118 0.7866968600E-01 after 469 steps, step: 0.39575E-01 mylbfgs> Energy and RMS force= -1036.923345 0.8371957281E-01 after 470 steps, step: 0.56839E-01 mylbfgs> Energy and RMS force= -1036.935391 0.1334412022 after 471 steps, step: 0.51597E-01 mylbfgs> Energy and RMS force= -1036.948579 0.9153165064E-01 after 472 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.959398 0.7138647927E-01 after 473 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.968882 0.6702672335E-01 after 474 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.980003 0.6099218329E-01 after 475 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.990233 0.5826852821E-01 after 476 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.000326 0.6954178063E-01 after 477 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.011233 0.6790664310E-01 after 478 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.022485 0.7926167972E-01 after 479 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.033695 0.7602742269E-01 after 480 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.045823 0.8322757608E-01 after 481 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.059927 0.7873952172E-01 after 482 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.074735 0.8206484727E-01 after 483 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.090690 0.8055446057E-01 after 484 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.108246 0.1027360320 after 485 steps, step: 0.64816E-01 mylbfgs> Energy and RMS force= -1037.121208 0.1198038237 after 486 steps, step: 0.49340E-01 mylbfgs> Energy and RMS force= -1037.133804 0.7734588141E-01 after 487 steps, step: 0.33598E-01 mylbfgs> Energy and RMS force= -1037.145880 0.7500494836E-01 after 488 steps, step: 0.51786E-01 mylbfgs> Energy and RMS force= -1037.157202 0.1046601341 after 489 steps, step: 0.97439E-01 mylbfgs> Energy and RMS force= -1037.165202 0.9416905623E-01 after 490 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.175867 0.8358422756E-01 after 491 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.185133 0.7169526289E-01 after 492 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.196817 0.6758825855E-01 after 493 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.207371 0.5978007205E-01 after 494 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.218820 0.6325302224E-01 after 495 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.230374 0.7478989889E-01 after 496 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.243314 0.8345038160E-01 after 497 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.255022 0.1080766985 after 498 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.269638 0.8478129646E-01 after 499 steps, step: 0.59625E-01 mylbfgs> Energy and RMS force= -1037.287769 0.9731549105E-01 after 500 steps, step: 0.54307E-01 mylbfgs> Energy and RMS force= -1037.298651 0.8716814034E-01 after 501 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.310858 0.8631094947E-01 after 502 steps, step: 0.83911E-01 mylbfgs> Energy and RMS force= -1037.324273 0.7851160048E-01 after 503 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.332578 0.6993073806E-01 after 504 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.341777 0.7059210683E-01 after 505 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.351583 0.6546761914E-01 after 506 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.361854 0.6150489232E-01 after 507 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.373177 0.6985053475E-01 after 508 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.384346 0.6425180453E-01 after 509 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.396624 0.7956577643E-01 after 510 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.409902 0.7348279705E-01 after 511 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.424444 0.1027459634 after 512 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.439902 0.1072709156 after 513 steps, step: 0.80231E-01 mylbfgs> Energy and RMS force= -1037.455773 0.7795480906E-01 after 514 steps, step: 0.64564E-01 mylbfgs> Energy and RMS force= -1037.472958 0.7979298446E-01 after 515 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.479712 0.1683070655 after 516 steps, step: 0.46836E-01 mylbfgs> Energy and RMS force= -1037.492806 0.8512273166E-01 after 517 steps, step: 0.68484E-01 mylbfgs> Energy and RMS force= -1037.502918 0.5927180760E-01 after 518 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.511024 0.5858138003E-01 after 519 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.521686 0.7384526935E-01 after 520 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.530758 0.6992571959E-01 after 521 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.541301 0.7734703182E-01 after 522 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.553212 0.9896142776E-01 after 523 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.565709 0.8169747059E-01 after 524 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.579045 0.1092912206 after 525 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.595203 0.9110642776E-01 after 526 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.607393 0.8139547472E-01 after 527 steps, step: 0.41767E-01 mylbfgs> Energy and RMS force= -1037.623756 0.8038570429E-01 after 528 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.636451 0.1506036043 after 529 steps, step: 0.50005E-01 mylbfgs> Energy and RMS force= -1037.655652 0.8742470564E-01 after 530 steps, step: 0.81679E-01 mylbfgs> Energy and RMS force= -1037.667746 0.6633947914E-01 after 531 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.677852 0.6754878745E-01 after 532 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.688760 0.6299792774E-01 after 533 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.699937 0.7166842732E-01 after 534 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.711009 0.8224182183E-01 after 535 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.723709 0.7662743690E-01 after 536 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.733567 0.1526282504 after 537 steps, step: 0.97821E-01 mylbfgs> Energy and RMS force= -1037.748174 0.7236986071E-01 after 538 steps, step: 0.51303E-01 mylbfgs> Energy and RMS force= -1037.757479 0.6673112492E-01 after 539 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.767255 0.1035930367 after 540 steps, step: 0.70231E-01 mylbfgs> Energy and RMS force= -1037.775709 0.1156533566 after 541 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.785662 0.7208130481E-01 after 542 steps, step: 0.59304E-01 mylbfgs> Energy and RMS force= -1037.795077 0.5618051023E-01 after 543 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.804628 0.5956209110E-01 after 544 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.813845 0.8214082886E-01 after 545 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.823188 0.6972352147E-01 after 546 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.833054 0.1048474713 after 547 steps, step: 0.88758E-01 mylbfgs> Energy and RMS force= -1037.844122 0.8061732371E-01 after 548 steps, step: 0.58811E-01 mylbfgs> Energy and RMS force= -1037.853904 0.6400732195E-01 after 549 steps, step: 0.62824E-01 mylbfgs> Energy and RMS force= -1037.865711 0.8920955524E-01 after 550 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.874304 0.1139130956 after 551 steps, step: 0.23935E-01 mylbfgs> Energy and RMS force= -1037.884734 0.8973874575E-01 after 552 steps, step: 0.65611E-01 mylbfgs> Energy and RMS force= -1037.896373 0.6864025032E-01 after 553 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.907240 0.6450886825E-01 after 554 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.916885 0.5846098169E-01 after 555 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.926683 0.7762740777E-01 after 556 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.936281 0.8988716757E-01 after 557 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.946437 0.7330769702E-01 after 558 steps, step: 0.51303E-01 mylbfgs> Energy and RMS force= -1037.957295 0.7042025967E-01 after 559 steps, step: 0.47462E-01 mylbfgs> Energy and RMS force= -1037.964683 0.8821476125E-01 after 560 steps, step: 0.42680E-01 mylbfgs> Energy and RMS force= -1037.970704 0.6525160707E-01 after 561 steps, step: 0.28203E-01 mylbfgs> Energy and RMS force= -1037.978408 0.5738292038E-01 after 562 steps, step: 0.24244E-01 mylbfgs> Energy and RMS force= -1037.987216 0.8453760087E-01 after 563 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.994339 0.7505335722E-01 after 564 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.000277 0.5827542806E-01 after 565 steps, step: 0.65171E-01 mylbfgs> Energy and RMS force= -1038.007789 0.6369382558E-01 after 566 steps, step: 0.78972E-01 mylbfgs> Energy and RMS force= -1038.014473 0.8827640852E-01 after 567 steps, step: 0.32428E-01 mylbfgs> Energy and RMS force= -1038.022311 0.7090112819E-01 after 568 steps, step: 0.32323E-01 mylbfgs> Energy and RMS force= -1038.032713 0.8230060792E-01 after 569 steps, step: 0.40042E-01 mylbfgs> Energy and RMS force= -1038.039902 0.9316553676E-01 after 570 steps, step: 0.29108E-01 mylbfgs> Energy and RMS force= -1038.047036 0.6814997098E-01 after 571 steps, step: 0.46579E-01 mylbfgs> Energy and RMS force= -1038.055911 0.5507928797E-01 after 572 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.063502 0.9039713385E-01 after 573 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.070650 0.7283551356E-01 after 574 steps, step: 0.63896E-01 mylbfgs> Energy and RMS force= -1038.078786 0.6495210857E-01 after 575 steps, step: 0.35695E-01 mylbfgs> Energy and RMS force= -1038.086912 0.1108838705 after 576 steps, step: 0.46122E-01 mylbfgs> Energy and RMS force= -1038.094093 0.6825683289E-01 after 577 steps, step: 0.36752E-01 mylbfgs> Energy and RMS force= -1038.099428 0.6207772099E-01 after 578 steps, step: 0.11696E-01 mylbfgs> Energy and RMS force= -1038.107988 0.6823348705E-01 after 579 steps, step: 0.38860E-01 mylbfgs> Energy and RMS force= -1038.110870 0.1240672867 after 580 steps, step: 0.89866E-01 mylbfgs> Energy and RMS force= -1038.116863 0.5526959299E-01 after 581 steps, step: 0.16085E-01 mylbfgs> Energy and RMS force= -1038.120882 0.4032213097E-01 after 582 steps, step: 0.23427E-01 mylbfgs> Energy and RMS force= -1038.124489 0.5112338039E-01 after 583 steps, step: 0.28161E-01 mylbfgs> Energy and RMS force= -1038.129014 0.7435993655E-01 after 584 steps, step: 0.30087E-01 mylbfgs> Energy and RMS force= -1038.134053 0.5439083785E-01 after 585 steps, step: 0.27835E-01 mylbfgs> Energy and RMS force= -1038.137896 0.4141055336E-01 after 586 steps, step: 0.16922E-01 mylbfgs> Energy and RMS force= -1038.142228 0.5150405543E-01 after 587 steps, step: 0.16794E-01 mylbfgs> Energy and RMS force= -1038.145725 0.6524691490E-01 after 588 steps, step: 0.32545E-01 mylbfgs> Energy and RMS force= -1038.150193 0.4580777048E-01 after 589 steps, step: 0.43246E-01 mylbfgs> Energy and RMS force= -1038.154458 0.5125017047E-01 after 590 steps, step: 0.45265E-01 mylbfgs> Energy and RMS force= -1038.157404 0.5903920925E-01 after 591 steps, step: 0.24804E-01 mylbfgs> Energy and RMS force= -1038.160337 0.4437456571E-01 after 592 steps, step: 0.10395E-01 mylbfgs> Energy and RMS force= -1038.164913 0.4458350733E-01 after 593 steps, step: 0.21255E-01 mylbfgs> Energy and RMS force= -1038.167582 0.6400671173E-01 after 594 steps, step: 0.18162E-01 mylbfgs> Energy and RMS force= -1038.170737 0.4994576248E-01 after 595 steps, step: 0.14754E-01 mylbfgs> Energy and RMS force= -1038.176480 0.4875535593E-01 after 596 steps, step: 0.45355E-01 mylbfgs> Energy and RMS force= -1038.179409 0.6780370070E-01 after 597 steps, step: 0.27545E-01 mylbfgs> Energy and RMS force= -1038.182491 0.4621664086E-01 after 598 steps, step: 0.17198E-01 mylbfgs> Energy and RMS force= -1038.186740 0.3894299353E-01 after 599 steps, step: 0.32231E-01 mylbfgs> Energy and RMS force= -1038.189319 0.5126797874E-01 after 600 steps, step: 0.17073E-01 mylbfgs> Energy and RMS force= -1038.193019 0.4426980474E-01 after 601 steps, step: 0.30703E-01 mylbfgs> Energy and RMS force= -1038.196298 0.6996752565E-01 after 602 steps, step: 0.33291E-01 mylbfgs> Energy and RMS force= -1038.199598 0.3988920944E-01 after 603 steps, step: 0.18728E-01 mylbfgs> Energy and RMS force= -1038.201868 0.3768482238E-01 after 604 steps, step: 0.98360E-02 mylbfgs> Energy and RMS force= -1038.205653 0.5077121473E-01 after 605 steps, step: 0.30389E-01 mylbfgs> Energy and RMS force= -1038.207373 0.9415623391E-01 after 606 steps, step: 0.37317E-01 mylbfgs> Energy and RMS force= -1038.210871 0.4022516505E-01 after 607 steps, step: 0.88942E-02 mylbfgs> Energy and RMS force= -1038.213120 0.3267253505E-01 after 608 steps, step: 0.13006E-01 mylbfgs> Energy and RMS force= -1038.215543 0.4242897664E-01 after 609 steps, step: 0.19596E-01 mylbfgs> Energy and RMS force= -1038.219282 0.6000383027E-01 after 610 steps, step: 0.33457E-01 mylbfgs> Energy and RMS force= -1038.222942 0.5876071803E-01 after 611 steps, step: 0.52403E-01 mylbfgs> Energy and RMS force= -1038.226076 0.3519256104E-01 after 612 steps, step: 0.10318E-01 mylbfgs> Energy and RMS force= -1038.229420 0.4194348115E-01 after 613 steps, step: 0.16718E-01 mylbfgs> Energy and RMS force= -1038.231913 0.4934691145E-01 after 614 steps, step: 0.17046E-01 mylbfgs> Energy and RMS force= -1038.236394 0.4988568370E-01 after 615 steps, step: 0.42402E-01 mylbfgs> Energy and RMS force= -1038.239407 0.6137968167E-01 after 616 steps, step: 0.35074E-01 mylbfgs> Energy and RMS force= -1038.242161 0.4071784903E-01 after 617 steps, step: 0.14919E-01 mylbfgs> Energy and RMS force= -1038.245157 0.3797895962E-01 after 618 steps, step: 0.16981E-01 mylbfgs> Energy and RMS force= -1038.247839 0.5012410619E-01 after 619 steps, step: 0.26507E-01 mylbfgs> Energy and RMS force= -1038.250979 0.4185716118E-01 after 620 steps, step: 0.29704E-01 mylbfgs> Energy and RMS force= -1038.253511 0.3829888898E-01 after 621 steps, step: 0.18813E-01 mylbfgs> Energy and RMS force= -1038.256209 0.4142863583E-01 after 622 steps, step: 0.27247E-01 mylbfgs> Energy and RMS force= -1038.258769 0.4687409293E-01 after 623 steps, step: 0.21821E-01 mylbfgs> Energy and RMS force= -1038.261606 0.4004944938E-01 after 624 steps, step: 0.29875E-01 mylbfgs> Energy and RMS force= -1038.264087 0.3894936492E-01 after 625 steps, step: 0.27237E-01 mylbfgs> Energy and RMS force= -1038.266364 0.3951742316E-01 after 626 steps, step: 0.23613E-01 mylbfgs> Energy and RMS force= -1038.268777 0.3678301671E-01 after 627 steps, step: 0.21115E-01 mylbfgs> Energy and RMS force= -1038.271410 0.4295934933E-01 after 628 steps, step: 0.25594E-01 mylbfgs> Energy and RMS force= -1038.273601 0.4034533812E-01 after 629 steps, step: 0.20858E-01 mylbfgs> Energy and RMS force= -1038.275483 0.3202833952E-01 after 630 steps, step: 0.12171E-01 mylbfgs> Energy and RMS force= -1038.277681 0.3437545036E-01 after 631 steps, step: 0.21167E-01 mylbfgs> Energy and RMS force= -1038.279438 0.4362873106E-01 after 632 steps, step: 0.19462E-01 mylbfgs> Energy and RMS force= -1038.281330 0.3419769053E-01 after 633 steps, step: 0.22096E-01 mylbfgs> Energy and RMS force= -1038.283944 0.3877359047E-01 after 634 steps, step: 0.29367E-01 mylbfgs> Energy and RMS force= -1038.285711 0.4743996335E-01 after 635 steps, step: 0.20455E-01 mylbfgs> Energy and RMS force= -1038.287523 0.3695736944E-01 after 636 steps, step: 0.11592E-01 mylbfgs> Energy and RMS force= -1038.290828 0.3813288401E-01 after 637 steps, step: 0.26889E-01 mylbfgs> Energy and RMS force= -1038.292547 0.5346080878E-01 after 638 steps, step: 0.25788E-01 mylbfgs> Energy and RMS force= -1038.294488 0.3820403064E-01 after 639 steps, step: 0.19955E-01 mylbfgs> Energy and RMS force= -1038.297668 0.3609753287E-01 after 640 steps, step: 0.36452E-01 mylbfgs> Energy and RMS force= -1038.299338 0.4524619507E-01 after 641 steps, step: 0.27515E-01 mylbfgs> Energy and RMS force= -1038.301553 0.3873233706E-01 after 642 steps, step: 0.20239E-01 mylbfgs> Energy and RMS force= -1038.304379 0.6507234906E-01 after 643 steps, step: 0.44186E-01 mylbfgs> Energy and RMS force= -1038.306759 0.3844504126E-01 after 644 steps, step: 0.25843E-01 mylbfgs> Energy and RMS force= -1038.308045 0.2987444116E-01 after 645 steps, step: 0.84942E-02 mylbfgs> Energy and RMS force= -1038.310887 0.3221469491E-01 after 646 steps, step: 0.15117E-01 mylbfgs> Energy and RMS force= -1038.312385 0.6070020802E-01 after 647 steps, step: 0.44002E-01 mylbfgs> Energy and RMS force= -1038.314341 0.3461210680E-01 after 648 steps, step: 0.15643E-01 mylbfgs> Energy and RMS force= -1038.316528 0.2727947831E-01 after 649 steps, step: 0.27542E-01 mylbfgs> Energy and RMS force= -1038.317964 0.3167057176E-01 after 650 steps, step: 0.17220E-01 mylbfgs> Energy and RMS force= -1038.319930 0.7039046431E-01 after 651 steps, step: 0.46088E-01 mylbfgs> Energy and RMS force= -1038.322697 0.3351440537E-01 after 652 steps, step: 0.13843E-01 mylbfgs> Energy and RMS force= -1038.324411 0.2983575173E-01 after 653 steps, step: 0.93574E-02 mylbfgs> Energy and RMS force= -1038.326720 0.3803529200E-01 after 654 steps, step: 0.21192E-01 mylbfgs> Energy and RMS force= -1038.328212 0.7533530251E-01 after 655 steps, step: 0.43265E-01 mylbfgs> Energy and RMS force= -1038.330649 0.3494982827E-01 after 656 steps, step: 0.18361E-01 mylbfgs> Energy and RMS force= -1038.332491 0.2764636967E-01 after 657 steps, step: 0.21612E-01 mylbfgs> Energy and RMS force= -1038.334042 0.3427450291E-01 after 658 steps, step: 0.28682E-01 mylbfgs> Energy and RMS force= -1038.336563 0.4970152352E-01 after 659 steps, step: 0.43386E-01 mylbfgs> Energy and RMS force= -1038.339077 0.4976694725E-01 after 660 steps, step: 0.63389E-01 mylbfgs> Energy and RMS force= -1038.341206 0.3038791700E-01 after 661 steps, step: 0.11953E-01 mylbfgs> Energy and RMS force= -1038.343387 0.3389497292E-01 after 662 steps, step: 0.22449E-01 mylbfgs> Energy and RMS force= -1038.345223 0.3686841737E-01 after 663 steps, step: 0.23603E-01 mylbfgs> Energy and RMS force= -1038.347722 0.6423415791E-01 after 664 steps, step: 0.70294E-01 mylbfgs> Energy and RMS force= -1038.350244 0.3378029834E-01 after 665 steps, step: 0.18154E-01 mylbfgs> Energy and RMS force= -1038.351420 0.2968084545E-01 after 666 steps, step: 0.80708E-02 mylbfgs> Energy and RMS force= -1038.353770 0.3405168039E-01 after 667 steps, step: 0.24803E-01 mylbfgs> Energy and RMS force= -1038.354981 0.7613380251E-01 after 668 steps, step: 0.36616E-01 mylbfgs> Energy and RMS force= -1038.357414 0.3341286388E-01 after 669 steps, step: 0.73982E-02 mylbfgs> Energy and RMS force= -1038.359046 0.2651245233E-01 after 670 steps, step: 0.11777E-01 mylbfgs> Energy and RMS force= -1038.360636 0.3332847573E-01 after 671 steps, step: 0.19631E-01 mylbfgs> Energy and RMS force= -1038.363627 0.4403997807E-01 after 672 steps, step: 0.39867E-01 mylbfgs> Energy and RMS force= -1038.364564 0.8982354583E-01 after 673 steps, step: 0.81992E-01 mylbfgs> Energy and RMS force= -1038.368301 0.3030268466E-01 after 674 steps, step: 0.88289E-02 mylbfgs> Energy and RMS force= -1038.369710 0.2748876004E-01 after 675 steps, step: 0.71405E-02 mylbfgs> Energy and RMS force= -1038.371829 0.3662899157E-01 after 676 steps, step: 0.21951E-01 mylbfgs> Energy and RMS force= -1038.374668 0.5504378400E-01 after 677 steps, step: 0.44632E-01 mylbfgs> Energy and RMS force= -1038.377771 0.4282316431E-01 after 678 steps, step: 0.50777E-01 mylbfgs> Energy and RMS force= -1038.380293 0.3205006871E-01 after 679 steps, step: 0.31275E-01 mylbfgs> Energy and RMS force= -1038.383117 0.4240739835E-01 after 680 steps, step: 0.38039E-01 mylbfgs> Energy and RMS force= -1038.385065 0.4512676237E-01 after 681 steps, step: 0.17279E-01 mylbfgs> Energy and RMS force= -1038.387530 0.3567523176E-01 after 682 steps, step: 0.25439E-01 mylbfgs> Energy and RMS force= -1038.390254 0.4596930200E-01 after 683 steps, step: 0.47913E-01 mylbfgs> Energy and RMS force= -1038.392047 0.4357766805E-01 after 684 steps, step: 0.22889E-01 mylbfgs> Energy and RMS force= -1038.393639 0.3344539256E-01 after 685 steps, step: 0.14446E-01 mylbfgs> Energy and RMS force= -1038.396694 0.3255326751E-01 after 686 steps, step: 0.40936E-01 mylbfgs> Energy and RMS force= -1038.398368 0.5372904554E-01 after 687 steps, step: 0.27037E-01 mylbfgs> Energy and RMS force= -1038.400662 0.4165326715E-01 after 688 steps, step: 0.28977E-01 mylbfgs> Energy and RMS force= -1038.404772 0.3917394366E-01 after 689 steps, step: 0.59678E-01 mylbfgs> Energy and RMS force= -1038.406605 0.6233822429E-01 after 690 steps, step: 0.48344E-01 mylbfgs> Energy and RMS force= -1038.408728 0.3878375532E-01 after 691 steps, step: 0.83617E-02 mylbfgs> Energy and RMS force= -1038.411893 0.3315785210E-01 after 692 steps, step: 0.27015E-01 mylbfgs> Energy and RMS force= -1038.414025 0.3731565719E-01 after 693 steps, step: 0.34359E-01 mylbfgs> Energy and RMS force= -1038.416277 0.8442423687E-01 after 694 steps, step: 0.74058E-01 mylbfgs> Energy and RMS force= -1038.419777 0.3494322119E-01 after 695 steps, step: 0.30156E-01 mylbfgs> Energy and RMS force= -1038.421590 0.2935705457E-01 after 696 steps, step: 0.15872E-01 mylbfgs> Energy and RMS force= -1038.423971 0.3693066805E-01 after 697 steps, step: 0.20315E-01 mylbfgs> Energy and RMS force= -1038.426287 0.6141844570E-01 after 698 steps, step: 0.65904E-01 mylbfgs> Energy and RMS force= -1038.429402 0.3757667727E-01 after 699 steps, step: 0.27259E-01 mylbfgs> Energy and RMS force= -1038.432253 0.3115961247E-01 after 700 steps, step: 0.28876E-01 mylbfgs> Energy and RMS force= -1038.434613 0.4920362111E-01 after 701 steps, step: 0.60160E-01 mylbfgs> Energy and RMS force= -1038.437247 0.4066056617E-01 after 702 steps, step: 0.45314E-01 mylbfgs> Energy and RMS force= -1038.440352 0.3750391674E-01 after 703 steps, step: 0.46794E-01 mylbfgs> Energy and RMS force= -1038.443116 0.4834729926E-01 after 704 steps, step: 0.78442E-01 mylbfgs> Energy and RMS force= -1038.445688 0.3995805003E-01 after 705 steps, step: 0.18882E-01 mylbfgs> Energy and RMS force= -1038.448298 0.3450902509E-01 after 706 steps, step: 0.19749E-01 mylbfgs> Energy and RMS force= -1038.450829 0.4319275658E-01 after 707 steps, step: 0.30514E-01 mylbfgs> Energy and RMS force= -1038.453206 0.4159121586E-01 after 708 steps, step: 0.38029E-01 mylbfgs> Energy and RMS force= -1038.455624 0.3588107339E-01 after 709 steps, step: 0.30360E-01 mylbfgs> Energy and RMS force= -1038.458798 0.4220439866E-01 after 710 steps, step: 0.70984E-01 mylbfgs> Energy and RMS force= -1038.461023 0.6068489368E-01 after 711 steps, step: 0.54127E-01 mylbfgs> Energy and RMS force= -1038.463510 0.3787426193E-01 after 712 steps, step: 0.74785E-02 mylbfgs> Energy and RMS force= -1038.466876 0.3608067332E-01 after 713 steps, step: 0.30811E-01 mylbfgs> Energy and RMS force= -1038.469421 0.4229379457E-01 after 714 steps, step: 0.26882E-01 mylbfgs> Energy and RMS force= -1038.472164 0.8114656606E-01 after 715 steps, step: 0.97620E-01 mylbfgs> Energy and RMS force= -1038.475828 0.3566075006E-01 after 716 steps, step: 0.23064E-01 mylbfgs> Energy and RMS force= -1038.477595 0.3221566189E-01 after 717 steps, step: 0.67679E-02 mylbfgs> Energy and RMS force= -1038.480203 0.3802527200E-01 after 718 steps, step: 0.33633E-01 mylbfgs> Energy and RMS force= -1038.482324 0.7370027067E-01 after 719 steps, step: 0.47210E-01 mylbfgs> Energy and RMS force= -1038.485287 0.3637618908E-01 after 720 steps, step: 0.28066E-01 mylbfgs> Energy and RMS force= -1038.487600 0.3022816947E-01 after 721 steps, step: 0.32518E-01 mylbfgs> Energy and RMS force= -1038.489794 0.3789611637E-01 after 722 steps, step: 0.32789E-01 mylbfgs> Energy and RMS force= -1038.492743 0.6470266412E-01 after 723 steps, step: 0.62182E-01 mylbfgs> Energy and RMS force= -1038.496099 0.3978138924E-01 after 724 steps, step: 0.56094E-01 mylbfgs> Energy and RMS force= -1038.498584 0.3139787366E-01 after 725 steps, step: 0.16331E-01 mylbfgs> Energy and RMS force= -1038.501802 0.4787237420E-01 after 726 steps, step: 0.41785E-01 mylbfgs> Energy and RMS force= -1038.504094 0.5508994472E-01 after 727 steps, step: 0.46132E-01 mylbfgs> Energy and RMS force= -1038.506474 0.3810727699E-01 after 728 steps, step: 0.29630E-01 mylbfgs> Energy and RMS force= -1038.509831 0.3591052881E-01 after 729 steps, step: 0.72123E-01 mylbfgs> Energy and RMS force= -1038.511637 0.4394530210E-01 after 730 steps, step: 0.37794E-01 mylbfgs> Energy and RMS force= -1038.514280 0.4082277737E-01 after 731 steps, step: 0.37159E-01 mylbfgs> Energy and RMS force= -1038.516611 0.9167952431E-01 after 732 steps, step: 0.88654E-01 mylbfgs> Energy and RMS force= -1038.520465 0.3560708190E-01 after 733 steps, step: 0.18004E-01 mylbfgs> Energy and RMS force= -1038.522212 0.3247429292E-01 after 734 steps, step: 0.10793E-01 mylbfgs> Energy and RMS force= -1038.525669 0.4248004210E-01 after 735 steps, step: 0.42159E-01 mylbfgs> Energy and RMS force= -1038.528196 0.7883808422E-01 after 736 steps, step: 0.53775E-01 mylbfgs> Energy and RMS force= -1038.531776 0.3951513881E-01 after 737 steps, step: 0.73105E-01 mylbfgs> Energy and RMS force= -1038.534374 0.2946704653E-01 after 738 steps, step: 0.59068E-01 mylbfgs> Energy and RMS force= -1038.536447 0.3633392273E-01 after 739 steps, step: 0.54386E-01 mylbfgs> Energy and RMS force= -1038.538536 0.6502112739E-01 after 740 steps, step: 0.49934E-01 mylbfgs> Energy and RMS force= -1038.541191 0.3359914233E-01 after 741 steps, step: 0.23628E-01 mylbfgs> Energy and RMS force= -1038.543229 0.2841335646E-01 after 742 steps, step: 0.11232E-01 mylbfgs> Energy and RMS force= -1038.545072 0.3463075515E-01 after 743 steps, step: 0.10864E-01 mylbfgs> Energy and RMS force= -1038.547069 0.6048636855E-01 after 744 steps, step: 0.53054E-01 mylbfgs> Energy and RMS force= -1038.549469 0.3332615700E-01 after 745 steps, step: 0.37747E-01 mylbfgs> Energy and RMS force= -1038.551277 0.2653657267E-01 after 746 steps, step: 0.25572E-01 mylbfgs> Energy and RMS force= -1038.552928 0.3432864229E-01 after 747 steps, step: 0.59000E-01 mylbfgs> Energy and RMS force= -1038.554610 0.4781428708E-01 after 748 steps, step: 0.31067E-01 mylbfgs> Energy and RMS force= -1038.556452 0.2988785967E-01 after 749 steps, step: 0.18723E-01 mylbfgs> Energy and RMS force= -1038.558161 0.2663175614E-01 after 750 steps, step: 0.30811E-01 mylbfgs> Energy and RMS force= -1038.559558 0.3300937202E-01 after 751 steps, step: 0.10627E-01 mylbfgs> Energy and RMS force= -1038.561402 0.3685586666E-01 after 752 steps, step: 0.40965E-01 mylbfgs> Energy and RMS force= -1038.562980 0.3012713871E-01 after 753 steps, step: 0.42536E-01 mylbfgs> Energy and RMS force= -1038.564303 0.2622234206E-01 after 754 steps, step: 0.16522E-01 mylbfgs> Energy and RMS force= -1038.565850 0.3050656219E-01 after 755 steps, step: 0.36838E-01 mylbfgs> Energy and RMS force= -1038.567157 0.4192936530E-01 after 756 steps, step: 0.29652E-01 mylbfgs> Energy and RMS force= -1038.568461 0.2393983216E-01 after 757 steps, step: 0.88965E-02 mylbfgs> Energy and RMS force= -1038.569520 0.2281069205E-01 after 758 steps, step: 0.17689E-01 mylbfgs> Energy and RMS force= -1038.570522 0.2669503953E-01 after 759 steps, step: 0.11143E-01 mylbfgs> Energy and RMS force= -1038.571891 0.4558099584E-01 after 760 steps, step: 0.48304E-01 mylbfgs> Energy and RMS force= -1038.573402 0.2611868307E-01 after 761 steps, step: 0.22655E-01 mylbfgs> Energy and RMS force= -1038.574412 0.2279468872E-01 after 762 steps, step: 0.10901E-01 mylbfgs> Energy and RMS force= -1038.575700 0.2757602397E-01 after 763 steps, step: 0.27449E-01 mylbfgs> Energy and RMS force= -1038.576857 0.5165168468E-01 after 764 steps, step: 0.37517E-01 mylbfgs> Energy and RMS force= -1038.578440 0.2773247401E-01 after 765 steps, step: 0.98039E-02 mylbfgs> Energy and RMS force= -1038.579901 0.2439559249E-01 after 766 steps, step: 0.25313E-01 mylbfgs> Energy and RMS force= -1038.581097 0.2881443236E-01 after 767 steps, step: 0.14904E-01 mylbfgs> Energy and RMS force= -1038.582475 0.5252505832E-01 after 768 steps, step: 0.61935E-01 mylbfgs> Energy and RMS force= -1038.584222 0.2554083328E-01 after 769 steps, step: 0.16280E-01 mylbfgs> Energy and RMS force= -1038.585326 0.2298396608E-01 after 770 steps, step: 0.10934E-01 mylbfgs> Energy and RMS force= -1038.586680 0.2996731430E-01 after 771 steps, step: 0.35458E-01 mylbfgs> Energy and RMS force= -1038.587862 0.4895408686E-01 after 772 steps, step: 0.31306E-01 mylbfgs> Energy and RMS force= -1038.589358 0.2626748202E-01 after 773 steps, step: 0.28030E-01 mylbfgs> Energy and RMS force= -1038.590704 0.2313592166E-01 after 774 steps, step: 0.30251E-01 mylbfgs> Energy and RMS force= -1038.591825 0.2781318544E-01 after 775 steps, step: 0.15918E-01 mylbfgs> Energy and RMS force= -1038.593225 0.5108214203E-01 after 776 steps, step: 0.54872E-01 mylbfgs> Energy and RMS force= -1038.594950 0.2684719061E-01 after 777 steps, step: 0.14757E-01 mylbfgs> Energy and RMS force= -1038.596166 0.2389220804E-01 after 778 steps, step: 0.13185E-01 mylbfgs> Energy and RMS force= -1038.597654 0.3052383674E-01 after 779 steps, step: 0.24865E-01 mylbfgs> Energy and RMS force= -1038.598809 0.5297314289E-01 after 780 steps, step: 0.36811E-01 mylbfgs> Energy and RMS force= -1038.600378 0.2747079770E-01 after 781 steps, step: 0.22388E-01 mylbfgs> Energy and RMS force= -1038.601817 0.2460323076E-01 after 782 steps, step: 0.28325E-01 mylbfgs> Energy and RMS force= -1038.603036 0.2948872250E-01 after 783 steps, step: 0.22487E-01 mylbfgs> Energy and RMS force= -1038.604913 0.4689155439E-01 after 784 steps, step: 0.56116E-01 mylbfgs> Energy and RMS force= -1038.606754 0.3459508391E-01 after 785 steps, step: 0.33650E-01 mylbfgs> Energy and RMS force= -1038.608052 0.2393693229E-01 after 786 steps, step: 0.18461E-01 mylbfgs> Energy and RMS force= -1038.609853 0.3058200764E-01 after 787 steps, step: 0.25654E-01 mylbfgs> Energy and RMS force= -1038.611161 0.3953481259E-01 after 788 steps, step: 0.42818E-01 mylbfgs> Energy and RMS force= -1038.612960 0.2962811667E-01 after 789 steps, step: 0.49600E-01 mylbfgs> Energy and RMS force= -1038.614878 0.3576304033E-01 after 790 steps, step: 0.71814E-01 mylbfgs> Energy and RMS force= -1038.616273 0.3411146481E-01 after 791 steps, step: 0.27211E-01 mylbfgs> Energy and RMS force= -1038.617506 0.2910029622E-01 after 792 steps, step: 0.14477E-01 mylbfgs> Energy and RMS force= -1038.619693 0.3106185946E-01 after 793 steps, step: 0.28359E-01 mylbfgs> Energy and RMS force= -1038.620792 0.5135044183E-01 after 794 steps, step: 0.41825E-01 mylbfgs> Energy and RMS force= -1038.622188 0.3153412943E-01 after 795 steps, step: 0.11558E-01 mylbfgs> Energy and RMS force= -1038.624282 0.2606884685E-01 after 796 steps, step: 0.40807E-01 mylbfgs> Energy and RMS force= -1038.625749 0.2999521924E-01 after 797 steps, step: 0.32999E-01 mylbfgs> Energy and RMS force= -1038.627490 0.7126693297E-01 after 798 steps, step: 0.79710E-01 mylbfgs> Energy and RMS force= -1038.630166 0.3068536357E-01 after 799 steps, step: 0.48843E-01 mylbfgs> Energy and RMS force= -1038.631662 0.2624472998E-01 after 800 steps, step: 0.10104E-01 mylbfgs> Energy and RMS force= -1038.633626 0.3362119787E-01 after 801 steps, step: 0.70560E-01 mylbfgs> Energy and RMS force= -1038.635487 0.5659455712E-01 after 802 steps, step: 0.31590E-01 mylbfgs> Energy and RMS force= -1038.637980 0.3321942164E-01 after 803 steps, step: 0.70483E-01 mylbfgs> Energy and RMS force= -1038.640138 0.2667527012E-01 after 804 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.642108 0.3775418351E-01 after 805 steps, step: 0.33459E-01 mylbfgs> Energy and RMS force= -1038.644483 0.4565039419E-01 after 806 steps, step: 0.73744E-01 mylbfgs> Energy and RMS force= -1038.647039 0.3459506521E-01 after 807 steps, step: 0.55142E-01 mylbfgs> Energy and RMS force= -1038.649748 0.3362070686E-01 after 808 steps, step: 0.24591E-01 mylbfgs> Energy and RMS force= -1038.652419 0.5038649363E-01 after 809 steps, step: 0.55616E-01 mylbfgs> Energy and RMS force= -1038.655352 0.4139853242E-01 after 810 steps, step: 0.83471E-01 mylbfgs> Energy and RMS force= -1038.658209 0.3434553493E-01 after 811 steps, step: 0.57453E-01 mylbfgs> Energy and RMS force= -1038.661395 0.4405922982E-01 after 812 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.664385 0.5565736908E-01 after 813 steps, step: 0.98178E-01 mylbfgs> Energy and RMS force= -1038.667745 0.4142044328E-01 after 814 steps, step: 0.56938E-01 mylbfgs> Energy and RMS force= -1038.671768 0.3944422540E-01 after 815 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.674865 0.6110673519E-01 after 816 steps, step: 0.55062E-01 mylbfgs> Energy and RMS force= -1038.677739 0.4749803323E-01 after 817 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.682219 0.5250408056E-01 after 818 steps, step: 0.83601E-01 mylbfgs> Energy and RMS force= -1038.684667 0.4227994361E-01 after 819 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.688309 0.4504490734E-01 after 820 steps, step: 0.62122E-01 mylbfgs> Energy and RMS force= -1038.691700 0.4582723077E-01 after 821 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.695742 0.4442555345E-01 after 822 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.699255 0.5244716072E-01 after 823 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.702725 0.4237800678E-01 after 824 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.706850 0.4303426179E-01 after 825 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.710701 0.3993427384E-01 after 826 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.714558 0.3992561032E-01 after 827 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.718595 0.4796480175E-01 after 828 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.722782 0.4472080785E-01 after 829 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.726782 0.4829842936E-01 after 830 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.731103 0.4592342787E-01 after 831 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.735482 0.4696150469E-01 after 832 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.739679 0.4546469117E-01 after 833 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.743918 0.4648254819E-01 after 834 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.748394 0.4520910548E-01 after 835 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.752353 0.4617662348E-01 after 836 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.756979 0.4603916334E-01 after 837 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.760796 0.4743810180E-01 after 838 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.765555 0.4722713036E-01 after 839 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.769160 0.5021180849E-01 after 840 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.773864 0.5105364238E-01 after 841 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.777630 0.5384559204E-01 after 842 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.782292 0.5522873218E-01 after 843 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.786408 0.5839800701E-01 after 844 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.791259 0.5998677172E-01 after 845 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.795714 0.6292274881E-01 after 846 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.800800 0.6470985034E-01 after 847 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.805793 0.6738404234E-01 after 848 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.811178 0.6930861861E-01 after 849 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.816660 0.7208755274E-01 after 850 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.822406 0.7403443803E-01 after 851 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.828398 0.7672468500E-01 after 852 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.834564 0.7862292654E-01 after 853 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.841042 0.8109505640E-01 after 854 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.847719 0.8285263649E-01 after 855 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.854671 0.8547716940E-01 after 856 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.861883 0.8683324275E-01 after 857 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.869381 0.9043996556E-01 after 858 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.877135 0.9151901914E-01 after 859 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.885233 0.9674203093E-01 after 860 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.893515 0.9731365514E-01 after 861 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.902240 0.1042982211 after 862 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.911126 0.1037382232 after 863 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.920110 0.1108336430 after 864 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.930124 0.1087949706 after 865 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.938493 0.1128837672 after 866 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.950921 0.1088706010 after 867 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.958072 0.1091196650 after 868 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.972525 0.1046143356 after 869 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.981413 0.1055835340 after 870 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.993944 0.1039360934 after 871 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.006223 0.1036582079 after 872 steps, step: 0.10000 Search direction has positive projection onto gradient 0.3012560629E-01 reversing step mylbfgs> Energy and RMS force= -1039.017830 0.1041999088 after 873 steps, step: 0.10000 Search direction has positive projection onto gradient 0.3008477992E-01 reversing step mylbfgs> Energy and RMS force= -1039.029172 0.1069204168 after 874 steps, step: 0.10000 Search direction has positive projection onto gradient 0.3324674911E-01 reversing step mylbfgs> Energy and RMS force= -1039.041654 0.1077983579 after 875 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.053371 0.1114993858 after 876 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.065032 0.1153743453 after 877 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.076826 0.1190886208 after 878 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.088746 0.1231079388 after 879 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.100959 0.1267293999 after 880 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.113273 0.1284757088 after 881 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.125806 0.1377259582 after 882 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.139106 0.1371578524 after 883 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.154751 0.1433934276 after 884 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.170659 0.1401138124 after 885 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.189225 0.1459075683 after 886 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.213637 0.1377201627 after 887 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.238516 0.1400044632 after 888 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.275384 0.1275546944 after 889 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.312127 0.1444877422 after 890 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.358926 0.1217670254 after 891 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.394481 0.1646175379 after 892 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.433846 0.1159650825 after 893 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.444974 0.1774158543 after 894 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.469111 0.1213367511 after 895 steps, step: 0.74934E-01 mylbfgs> Energy and RMS force= -1039.496907 0.1280520244 after 896 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.525844 0.1672116047 after 897 steps, step: 0.99259E-01 mylbfgs> Energy and RMS force= -1039.556800 0.1928286947 after 898 steps, step: 0.95600E-01 mylbfgs> Energy and RMS force= -1039.587147 0.1467891560 after 899 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.611937 0.1133917100 after 900 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.632542 0.9332461279E-01 after 901 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.654572 0.7882232173E-01 after 902 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.672664 0.7915100664E-01 after 903 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.689467 0.1054302138 after 904 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.704319 0.1408830923 after 905 steps, step: 0.76000E-01 mylbfgs> Energy and RMS force= -1039.723708 0.1195623180 after 906 steps, step: 0.51428E-01 mylbfgs> Energy and RMS force= -1039.747470 0.1025148935 after 907 steps, step: 0.61996E-01 mylbfgs> Energy and RMS force= -1039.764780 0.1367468618 after 908 steps, step: 0.82286E-01 mylbfgs> Energy and RMS force= -1039.786601 0.1089917982 after 909 steps, step: 0.48644E-01 mylbfgs> Energy and RMS force= -1039.813019 0.9755081780E-01 after 910 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.834649 0.9713419878E-01 after 911 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.853809 0.9997301183E-01 after 912 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.874353 0.1033846262 after 913 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.892705 0.1084937191 after 914 steps, step: 0.96705E-01 mylbfgs> Energy and RMS force= -1039.910556 0.9522692393E-01 after 915 steps, step: 0.57714E-01 mylbfgs> Energy and RMS force= -1039.927077 0.9069696731E-01 after 916 steps, step: 0.61282E-01 mylbfgs> Energy and RMS force= -1039.941734 0.9909809835E-01 after 917 steps, step: 0.63028E-01 mylbfgs> Energy and RMS force= -1039.957881 0.9677971745E-01 after 918 steps, step: 0.56585E-01 mylbfgs> Energy and RMS force= -1039.975542 0.9604391124E-01 after 919 steps, step: 0.98564E-01 mylbfgs> Energy and RMS force= -1039.988601 0.9694379162E-01 after 920 steps, step: 0.88934E-01 mylbfgs> Energy and RMS force= -1040.002057 0.7914639873E-01 after 921 steps, step: 0.48094E-01 mylbfgs> Energy and RMS force= -1040.017647 0.8157143658E-01 after 922 steps, step: 0.47064E-01 mylbfgs> Energy and RMS force= -1040.029986 0.1000380707 after 923 steps, step: 0.54394E-01 mylbfgs> Energy and RMS force= -1040.041675 0.7930971162E-01 after 924 steps, step: 0.43928E-01 mylbfgs> Energy and RMS force= -1040.052668 0.7817987527E-01 after 925 steps, step: 0.38999E-01 mylbfgs> Energy and RMS force= -1040.063022 0.8338223661E-01 after 926 steps, step: 0.55840E-01 mylbfgs> Energy and RMS force= -1040.073909 0.9499225118E-01 after 927 steps, step: 0.65791E-01 mylbfgs> Energy and RMS force= -1040.086612 0.7839413918E-01 after 928 steps, step: 0.56428E-01 mylbfgs> Energy and RMS force= -1040.098868 0.8303257775E-01 after 929 steps, step: 0.53575E-01 mylbfgs> Energy and RMS force= -1040.110513 0.8771065576E-01 after 930 steps, step: 0.42047E-01 mylbfgs> Energy and RMS force= -1040.125191 0.9426962047E-01 after 931 steps, step: 0.68428E-01 mylbfgs> Energy and RMS force= -1040.138327 0.9999181809E-01 after 932 steps, step: 0.67901E-01 mylbfgs> Energy and RMS force= -1040.149503 0.7535182240E-01 after 933 steps, step: 0.45738E-01 mylbfgs> Energy and RMS force= -1040.160958 0.7708736911E-01 after 934 steps, step: 0.47436E-01 mylbfgs> Energy and RMS force= -1040.173885 0.9786969111E-01 after 935 steps, step: 0.71947E-01 mylbfgs> Energy and RMS force= -1040.188389 0.9626969742E-01 after 936 steps, step: 0.88174E-01 mylbfgs> Energy and RMS force= -1040.201909 0.8360654730E-01 after 937 steps, step: 0.65849E-01 mylbfgs> Energy and RMS force= -1040.216350 0.8450828726E-01 after 938 steps, step: 0.56270E-01 mylbfgs> Energy and RMS force= -1040.233094 0.1067346258 after 939 steps, step: 0.81867E-01 mylbfgs> Energy and RMS force= -1040.251539 0.1101631246 after 940 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.267417 0.8431776212E-01 after 941 steps, step: 0.63346E-01 mylbfgs> Energy and RMS force= -1040.283008 0.8484916835E-01 after 942 steps, step: 0.67471E-01 mylbfgs> Energy and RMS force= -1040.299810 0.1073283194 after 943 steps, step: 0.89858E-01 mylbfgs> Energy and RMS force= -1040.317142 0.9984203786E-01 after 944 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.335456 0.8915673093E-01 after 945 steps, step: 0.97962E-01 mylbfgs> Energy and RMS force= -1040.353934 0.1044842895 after 946 steps, step: 0.95200E-01 mylbfgs> Energy and RMS force= -1040.373025 0.1108024555 after 947 steps, step: 0.91623E-01 mylbfgs> Energy and RMS force= -1040.396386 0.1123503746 after 948 steps, step: 0.93326E-01 mylbfgs> Energy and RMS force= -1040.420757 0.1182389276 after 949 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.442054 0.1072626677 after 950 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.464954 0.1041604423 after 951 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.486561 0.1072927862 after 952 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.508231 0.1025769244 after 953 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.529572 0.1012635271 after 954 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.550328 0.9507747339E-01 after 955 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.570861 0.9421030935E-01 after 956 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.590772 0.9054607374E-01 after 957 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.610208 0.8670682614E-01 after 958 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.629656 0.8749939365E-01 after 959 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.648574 0.8475985012E-01 after 960 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.667197 0.8604088532E-01 after 961 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.686199 0.8440633485E-01 after 962 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.704650 0.8688927317E-01 after 963 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.723242 0.8592410314E-01 after 964 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.741964 0.8849799363E-01 after 965 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.760558 0.8808958229E-01 after 966 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.779159 0.9038131969E-01 after 967 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.797821 0.9029597928E-01 after 968 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.816671 0.9256265194E-01 after 969 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.835110 0.9258701513E-01 after 970 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.853950 0.9648139145E-01 after 971 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.872799 0.9621749600E-01 after 972 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.890803 0.1046273606 after 973 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.910019 0.1047131900 after 974 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.927709 0.1140320364 after 975 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.946936 0.1148716368 after 976 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.965738 0.1228120089 after 977 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.985236 0.1239079070 after 978 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.004641 0.1287017839 after 979 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.025466 0.1297732815 after 980 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.044359 0.1313237029 after 981 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.066623 0.1324781864 after 982 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.086981 0.1379025532 after 983 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.111124 0.1387880342 after 984 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.133135 0.1425788772 after 985 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.162097 0.1425900362 after 986 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.187341 0.1435775707 after 987 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.213239 0.1532452149 after 988 steps, step: 0.10000 Search direction has positive projection onto gradient 0.4396519458E-02 reversing step mylbfgs> Energy and RMS force= -1041.215864 0.1687771956 after 989 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.218668 0.1934294839 after 990 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.228422 0.1812049301 after 991 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.240789 0.1713374516 after 992 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.263172 0.1575470674 after 993 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.288370 0.1502281637 after 994 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.308444 0.1654573586 after 995 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.347196 0.1678826977 after 996 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.375516 0.2008953115 after 997 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.416785 0.2284289141 after 998 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.442633 0.2740996333 after 999 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.459090 0.3113007582 after 1000 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.465658 0.3405482545 after 1001 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.470892 0.3696739087 after 1002 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.475844 0.3995306608 after 1003 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.479998 0.4305435074 after 1004 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.482138 0.4633970298 after 1005 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.483674 0.4957904901 after 1006 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.490545 0.5228356795 after 1007 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.505749 0.5454159871 after 1008 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.532231 0.5641743101 after 1009 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.552569 0.5899684521 after 1010 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.595388 0.5916495465 after 1011 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.610999 0.6210071803 after 1012 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.658639 0.6235565588 after 1013 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.676150 0.6509932502 after 1014 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.706924 0.6735021526 after 1015 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.760477 0.6913194631 after 1016 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.786988 0.7017041658 after 1017 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.842090 0.7025051815 after 1018 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.880948 0.7192643077 after 1019 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.957860 0.7044810926 after 1020 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.997078 0.7134825374 after 1021 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.053767 0.7032803898 after 1022 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.130853 0.6891824308 after 1023 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.184944 0.6588697698 after 1024 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.327291 0.5700952440 after 1025 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.388463 0.5586918093 after 1026 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.512749 0.5254470221 after 1027 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.601919 0.5069232038 after 1028 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.693473 0.4929330924 after 1029 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.798051 0.4618924495 after 1030 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.872426 0.4457290339 after 1031 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.960001 0.4384300461 after 1032 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.039140 0.4041256905 after 1033 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.114267 0.4047089364 after 1034 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.182775 0.3682877516 after 1035 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.258859 0.3476971797 after 1036 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.317115 0.3275237527 after 1037 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.391326 0.3125221149 after 1038 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.459304 0.2902888827 after 1039 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.521258 0.2738932767 after 1040 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.591035 0.2821440738 after 1041 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.659093 0.2405871336 after 1042 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.714868 0.2379960282 after 1043 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.759796 0.1756689215 after 1044 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.790591 0.1629152449 after 1045 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.818834 0.1686784721 after 1046 steps, step: 0.65368E-01 mylbfgs> Energy and RMS force= -1043.849437 0.1695139437 after 1047 steps, step: 0.55956E-01 mylbfgs> Energy and RMS force= -1043.884052 0.1362761459 after 1048 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.908816 0.1405138689 after 1049 steps, step: 0.97576E-01 mylbfgs> Energy and RMS force= -1043.930888 0.1075433864 after 1050 steps, step: 0.58263E-01 mylbfgs> Energy and RMS force= -1043.956079 0.1175419914 after 1051 steps, step: 0.63837E-01 mylbfgs> Energy and RMS force= -1043.979068 0.1283999145 after 1052 steps, step: 0.69985E-01 mylbfgs> Energy and RMS force= -1043.994305 0.1120399390 after 1053 steps, step: 0.82143E-01 mylbfgs> Energy and RMS force= -1044.004538 0.9031068711E-01 after 1054 steps, step: 0.46297E-01 mylbfgs> Energy and RMS force= -1044.013945 0.8140135854E-01 after 1055 steps, step: 0.41973E-01 mylbfgs> Energy and RMS force= -1044.025987 0.8848123589E-01 after 1056 steps, step: 0.42778E-01 mylbfgs> Energy and RMS force= -1044.037714 0.1363841118 after 1057 steps, step: 0.80648E-01 mylbfgs> Energy and RMS force= -1044.046532 0.1340510039 after 1058 steps, step: 0.42271E-01 mylbfgs> Energy and RMS force= -1044.055007 0.9116804159E-01 after 1059 steps, step: 0.19521E-01 mylbfgs> Energy and RMS force= -1044.067022 0.7653880615E-01 after 1060 steps, step: 0.26826E-01 mylbfgs> Energy and RMS force= -1044.076336 0.9609297282E-01 after 1061 steps, step: 0.33091E-01 mylbfgs> Energy and RMS force= -1044.085560 0.1079481734 after 1062 steps, step: 0.44618E-01 mylbfgs> Energy and RMS force= -1044.094642 0.7216556603E-01 after 1063 steps, step: 0.27249E-01 mylbfgs> Energy and RMS force= -1044.103311 0.8764023209E-01 after 1064 steps, step: 0.42108E-01 mylbfgs> Energy and RMS force= -1044.110551 0.1036094282 after 1065 steps, step: 0.30486E-01 mylbfgs> Energy and RMS force= -1044.120597 0.9410423715E-01 after 1066 steps, step: 0.34936E-01 mylbfgs> Energy and RMS force= -1044.131254 0.1202738525 after 1067 steps, step: 0.53169E-01 mylbfgs> Energy and RMS force= -1044.139588 0.1092738054 after 1068 steps, step: 0.26019E-01 mylbfgs> Energy and RMS force= -1044.146491 0.8823005313E-01 after 1069 steps, step: 0.17360E-01 mylbfgs> Energy and RMS force= -1044.159952 0.8920902517E-01 after 1070 steps, step: 0.36586E-01 mylbfgs> Energy and RMS force= -1044.169213 0.1336805543 after 1071 steps, step: 0.45442E-01 mylbfgs> Energy and RMS force= -1044.179792 0.1005959729 after 1072 steps, step: 0.45104E-01 mylbfgs> Energy and RMS force= -1044.190710 0.9367007471E-01 after 1073 steps, step: 0.48875E-01 mylbfgs> Energy and RMS force= -1044.199513 0.1148497506 after 1074 steps, step: 0.37746E-01 mylbfgs> Energy and RMS force= -1044.209468 0.1063092154 after 1075 steps, step: 0.43009E-01 mylbfgs> Energy and RMS force= -1044.217855 0.8866038340E-01 after 1076 steps, step: 0.36852E-01 mylbfgs> Energy and RMS force= -1044.224579 0.7935777787E-01 after 1077 steps, step: 0.20964E-01 mylbfgs> Energy and RMS force= -1044.232555 0.8433574322E-01 after 1078 steps, step: 0.26843E-01 mylbfgs> Energy and RMS force= -1044.240400 0.1199094516 after 1079 steps, step: 0.44036E-01 mylbfgs> Energy and RMS force= -1044.248611 0.8424198036E-01 after 1080 steps, step: 0.30723E-01 mylbfgs> Energy and RMS force= -1044.257164 0.8714507042E-01 after 1081 steps, step: 0.30558E-01 mylbfgs> Energy and RMS force= -1044.266216 0.1078135206 after 1082 steps, step: 0.36453E-01 mylbfgs> Energy and RMS force= -1044.276501 0.1181495404 after 1083 steps, step: 0.51968E-01 mylbfgs> Energy and RMS force= -1044.286729 0.8657291440E-01 after 1084 steps, step: 0.32212E-01 mylbfgs> Energy and RMS force= -1044.298138 0.9006462460E-01 after 1085 steps, step: 0.44619E-01 mylbfgs> Energy and RMS force= -1044.308293 0.1147437512 after 1086 steps, step: 0.49417E-01 mylbfgs> Energy and RMS force= -1044.320508 0.8979655296E-01 after 1087 steps, step: 0.56465E-01 mylbfgs> Energy and RMS force= -1044.332782 0.8704826796E-01 after 1088 steps, step: 0.65516E-01 mylbfgs> Energy and RMS force= -1044.344466 0.1255677616 after 1089 steps, step: 0.67867E-01 mylbfgs> Energy and RMS force= -1044.355630 0.1114059721 after 1090 steps, step: 0.51563E-01 mylbfgs> Energy and RMS force= -1044.366530 0.8508937812E-01 after 1091 steps, step: 0.31266E-01 mylbfgs> Energy and RMS force= -1044.380064 0.1001891142 after 1092 steps, step: 0.44244E-01 mylbfgs> Energy and RMS force= -1044.389581 0.1467358386 after 1093 steps, step: 0.52712E-01 mylbfgs> Energy and RMS force= -1044.400154 0.8854392646E-01 after 1094 steps, step: 0.32272E-01 mylbfgs> Energy and RMS force= -1044.411345 0.7399923824E-01 after 1095 steps, step: 0.45819E-01 mylbfgs> Energy and RMS force= -1044.419330 0.8505088736E-01 after 1096 steps, step: 0.43573E-01 mylbfgs> Energy and RMS force= -1044.430494 0.1242310443 after 1097 steps, step: 0.93298E-01 mylbfgs> Energy and RMS force= -1044.440221 0.9386342503E-01 after 1098 steps, step: 0.56929E-01 mylbfgs> Energy and RMS force= -1044.447054 0.7235209503E-01 after 1099 steps, step: 0.22044E-01 mylbfgs> Energy and RMS force= -1044.455764 0.8353129050E-01 after 1100 steps, step: 0.29651E-01 mylbfgs> Energy and RMS force= -1044.462163 0.1357191013 after 1101 steps, step: 0.51784E-01 mylbfgs> Energy and RMS force= -1044.470236 0.8016840492E-01 after 1102 steps, step: 0.27187E-01 mylbfgs> Energy and RMS force= -1044.479734 0.7123223546E-01 after 1103 steps, step: 0.58074E-01 mylbfgs> Energy and RMS force= -1044.486416 0.7856397984E-01 after 1104 steps, step: 0.38620E-01 mylbfgs> Energy and RMS force= -1044.498328 0.1309933772 after 1105 steps, step: 0.87442E-01 mylbfgs> Energy and RMS force= -1044.507172 0.1253358217 after 1106 steps, step: 0.78036E-01 mylbfgs> Energy and RMS force= -1044.514867 0.6661531678E-01 after 1107 steps, step: 0.19737E-01 mylbfgs> Energy and RMS force= -1044.521831 0.6956836025E-01 after 1108 steps, step: 0.19728E-01 mylbfgs> Energy and RMS force= -1044.530049 0.9548964738E-01 after 1109 steps, step: 0.42639E-01 mylbfgs> Energy and RMS force= -1044.540508 0.1223406283 after 1110 steps, step: 0.84235E-01 mylbfgs> Energy and RMS force= -1044.548945 0.9170052754E-01 after 1111 steps, step: 0.58562E-01 mylbfgs> Energy and RMS force= -1044.555030 0.6965498617E-01 after 1112 steps, step: 0.33167E-01 mylbfgs> Energy and RMS force= -1044.562605 0.7584166053E-01 after 1113 steps, step: 0.32798E-01 mylbfgs> Energy and RMS force= -1044.570455 0.1378808304 after 1114 steps, step: 0.53411E-01 mylbfgs> Energy and RMS force= -1044.579209 0.7666046766E-01 after 1115 steps, step: 0.32114E-01 mylbfgs> Energy and RMS force= -1044.586120 0.6803900197E-01 after 1116 steps, step: 0.23623E-01 mylbfgs> Energy and RMS force= -1044.592711 0.7756676975E-01 after 1117 steps, step: 0.33529E-01 mylbfgs> Energy and RMS force= -1044.599576 0.1464870596 after 1118 steps, step: 0.66984E-01 mylbfgs> Energy and RMS force= -1044.608244 0.7169484531E-01 after 1119 steps, step: 0.33975E-01 mylbfgs> Energy and RMS force= -1044.614111 0.6717792519E-01 after 1120 steps, step: 0.32588E-01 mylbfgs> Energy and RMS force= -1044.621481 0.7840498516E-01 after 1121 steps, step: 0.40811E-01 mylbfgs> Energy and RMS force= -1044.628157 0.1385336967 after 1122 steps, step: 0.70383E-01 mylbfgs> Energy and RMS force= -1044.636451 0.6942655035E-01 after 1123 steps, step: 0.31607E-01 mylbfgs> Energy and RMS force= -1044.642370 0.6294191234E-01 after 1124 steps, step: 0.18915E-01 mylbfgs> Energy and RMS force= -1044.649507 0.8186888421E-01 after 1125 steps, step: 0.35845E-01 mylbfgs> Energy and RMS force= -1044.656884 0.1489388974 after 1126 steps, step: 0.66694E-01 mylbfgs> Energy and RMS force= -1044.666249 0.7949557135E-01 after 1127 steps, step: 0.37088E-01 mylbfgs> Energy and RMS force= -1044.673509 0.6961986053E-01 after 1128 steps, step: 0.37317E-01 mylbfgs> Energy and RMS force= -1044.681024 0.8416414310E-01 after 1129 steps, step: 0.39665E-01 mylbfgs> Energy and RMS force= -1044.688990 0.1385745987 after 1130 steps, step: 0.65601E-01 mylbfgs> Energy and RMS force= -1044.697999 0.8177383461E-01 after 1131 steps, step: 0.41141E-01 mylbfgs> Energy and RMS force= -1044.704906 0.6977537864E-01 after 1132 steps, step: 0.24506E-01 mylbfgs> Energy and RMS force= -1044.713036 0.8854399036E-01 after 1133 steps, step: 0.38759E-01 mylbfgs> Energy and RMS force= -1044.719653 0.1351478265 after 1134 steps, step: 0.61746E-01 mylbfgs> Energy and RMS force= -1044.727705 0.7234539225E-01 after 1135 steps, step: 0.31478E-01 mylbfgs> Energy and RMS force= -1044.734879 0.6927890789E-01 after 1136 steps, step: 0.34518E-01 mylbfgs> Energy and RMS force= -1044.741468 0.8106031307E-01 after 1137 steps, step: 0.47260E-01 mylbfgs> Energy and RMS force= -1044.751228 0.1418787530 after 1138 steps, step: 0.74961E-01 mylbfgs> Energy and RMS force= -1044.761207 0.9230129394E-01 after 1139 steps, step: 0.57940E-01 mylbfgs> Energy and RMS force= -1044.768159 0.6763664177E-01 after 1140 steps, step: 0.24475E-01 mylbfgs> Energy and RMS force= -1044.776938 0.7768207412E-01 after 1141 steps, step: 0.26362E-01 mylbfgs> Energy and RMS force= -1044.784903 0.1301200093 after 1142 steps, step: 0.60955E-01 mylbfgs> Energy and RMS force= -1044.794442 0.8072145966E-01 after 1143 steps, step: 0.55939E-01 mylbfgs> Energy and RMS force= -1044.803740 0.7026761208E-01 after 1144 steps, step: 0.55182E-01 mylbfgs> Energy and RMS force= -1044.811285 0.9641221747E-01 after 1145 steps, step: 0.63724E-01 mylbfgs> Energy and RMS force= -1044.820271 0.9807045522E-01 after 1146 steps, step: 0.69467E-01 mylbfgs> Energy and RMS force= -1044.828682 0.8079063071E-01 after 1147 steps, step: 0.39658E-01 mylbfgs> Energy and RMS force= -1044.835994 0.7377245402E-01 after 1148 steps, step: 0.35617E-01 mylbfgs> Energy and RMS force= -1044.842223 0.7738640226E-01 after 1149 steps, step: 0.26699E-01 mylbfgs> Energy and RMS force= -1044.851155 0.9138417878E-01 after 1150 steps, step: 0.50654E-01 mylbfgs> Energy and RMS force= -1044.857473 0.1375889378 after 1151 steps, step: 0.74311E-01 mylbfgs> Energy and RMS force= -1044.864844 0.7250415740E-01 after 1152 steps, step: 0.32869E-01 mylbfgs> Energy and RMS force= -1044.870823 0.7133201922E-01 after 1153 steps, step: 0.25182E-01 mylbfgs> Energy and RMS force= -1044.878161 0.7976870084E-01 after 1154 steps, step: 0.44030E-01 mylbfgs> Energy and RMS force= -1044.887718 0.1239328964 after 1155 steps, step: 0.66042E-01 mylbfgs> Energy and RMS force= -1044.896098 0.9128144862E-01 after 1156 steps, step: 0.72173E-01 mylbfgs> Energy and RMS force= -1044.901987 0.5952118333E-01 after 1157 steps, step: 0.17544E-01 mylbfgs> Energy and RMS force= -1044.908979 0.7283048562E-01 after 1158 steps, step: 0.22810E-01 mylbfgs> Energy and RMS force= -1044.915197 0.9197497112E-01 after 1159 steps, step: 0.59271E-01 mylbfgs> Energy and RMS force= -1044.923649 0.8524930162E-01 after 1160 steps, step: 0.77978E-01 mylbfgs> Energy and RMS force= -1044.929706 0.8270799627E-01 after 1161 steps, step: 0.38772E-01 mylbfgs> Energy and RMS force= -1044.934822 0.6934280778E-01 after 1162 steps, step: 0.36594E-01 mylbfgs> Energy and RMS force= -1044.941635 0.6881613785E-01 after 1163 steps, step: 0.29197E-01 mylbfgs> Energy and RMS force= -1044.948368 0.1233794058 after 1164 steps, step: 0.51028E-01 mylbfgs> Energy and RMS force= -1044.955528 0.7224504269E-01 after 1165 steps, step: 0.53448E-01 mylbfgs> Energy and RMS force= -1044.961198 0.6525017261E-01 after 1166 steps, step: 0.23267E-01 mylbfgs> Energy and RMS force= -1044.968026 0.7595445339E-01 after 1167 steps, step: 0.46257E-01 mylbfgs> Energy and RMS force= -1044.974601 0.1421290546 after 1168 steps, step: 0.74644E-01 mylbfgs> Energy and RMS force= -1044.982774 0.7048864165E-01 after 1169 steps, step: 0.26249E-01 mylbfgs> Energy and RMS force= -1044.988730 0.6223850631E-01 after 1170 steps, step: 0.44431E-01 mylbfgs> Energy and RMS force= -1044.994882 0.7646029264E-01 after 1171 steps, step: 0.33166E-01 mylbfgs> Energy and RMS force= -1045.001917 0.1234159751 after 1172 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.010488 0.7104596667E-01 after 1173 steps, step: 0.44384E-01 mylbfgs> Energy and RMS force= -1045.017498 0.6327657650E-01 after 1174 steps, step: 0.32645E-01 mylbfgs> Energy and RMS force= -1045.024735 0.8722701278E-01 after 1175 steps, step: 0.64933E-01 mylbfgs> Energy and RMS force= -1045.031782 0.8796192579E-01 after 1176 steps, step: 0.50915E-01 mylbfgs> Energy and RMS force= -1045.038544 0.7111781867E-01 after 1177 steps, step: 0.52911E-01 mylbfgs> Energy and RMS force= -1045.046063 0.7334379854E-01 after 1178 steps, step: 0.56328E-01 mylbfgs> Energy and RMS force= -1045.052429 0.7826397650E-01 after 1179 steps, step: 0.29647E-01 mylbfgs> Energy and RMS force= -1045.061223 0.7440135472E-01 after 1180 steps, step: 0.72088E-01 mylbfgs> Energy and RMS force= -1045.067638 0.1244343446 after 1181 steps, step: 0.62915E-01 mylbfgs> Energy and RMS force= -1045.074877 0.6835564930E-01 after 1182 steps, step: 0.26635E-01 mylbfgs> Energy and RMS force= -1045.080531 0.6466909165E-01 after 1183 steps, step: 0.43573E-01 mylbfgs> Energy and RMS force= -1045.088238 0.7601977610E-01 after 1184 steps, step: 0.40458E-01 mylbfgs> Energy and RMS force= -1045.093224 0.1612449244 after 1185 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.101754 0.6565944338E-01 after 1186 steps, step: 0.40250E-01 mylbfgs> Energy and RMS force= -1045.106521 0.5949678530E-01 after 1187 steps, step: 0.25150E-01 mylbfgs> Energy and RMS force= -1045.113262 0.7486503091E-01 after 1188 steps, step: 0.67600E-01 mylbfgs> Energy and RMS force= -1045.121384 0.1214135830 after 1189 steps, step: 0.66537E-01 mylbfgs> Energy and RMS force= -1045.130316 0.7529994882E-01 after 1190 steps, step: 0.75138E-01 mylbfgs> Energy and RMS force= -1045.136886 0.6453882708E-01 after 1191 steps, step: 0.66967E-01 mylbfgs> Energy and RMS force= -1045.144846 0.9345715702E-01 after 1192 steps, step: 0.58392E-01 mylbfgs> Energy and RMS force= -1045.151119 0.1225415355 after 1193 steps, step: 0.45457E-01 mylbfgs> Energy and RMS force= -1045.158322 0.7465487203E-01 after 1194 steps, step: 0.57945E-01 mylbfgs> Energy and RMS force= -1045.167309 0.6913576556E-01 after 1195 steps, step: 0.60921E-01 mylbfgs> Energy and RMS force= -1045.173362 0.7645508872E-01 after 1196 steps, step: 0.60726E-01 mylbfgs> Energy and RMS force= -1045.182182 0.1127030432 after 1197 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.191081 0.7833855128E-01 after 1198 steps, step: 0.46272E-01 mylbfgs> Energy and RMS force= -1045.196732 0.6770635001E-01 after 1199 steps, step: 0.40459E-01 mylbfgs> Energy and RMS force= -1045.204786 0.7421836761E-01 after 1200 steps, step: 0.30523E-01 mylbfgs> Energy and RMS force= -1045.211938 0.1218245259 after 1201 steps, step: 0.38027E-01 mylbfgs> Energy and RMS force= -1045.220154 0.7097721009E-01 after 1202 steps, step: 0.76053E-01 mylbfgs> Energy and RMS force= -1045.226975 0.6493919350E-01 after 1203 steps, step: 0.49883E-01 mylbfgs> Energy and RMS force= -1045.233994 0.8257400453E-01 after 1204 steps, step: 0.60652E-01 mylbfgs> Energy and RMS force= -1045.241536 0.1323189454 after 1205 steps, step: 0.97006E-01 mylbfgs> Energy and RMS force= -1045.250109 0.7472282656E-01 after 1206 steps, step: 0.20732E-01 mylbfgs> Energy and RMS force= -1045.256438 0.6825939300E-01 after 1207 steps, step: 0.26290E-01 mylbfgs> Energy and RMS force= -1045.264128 0.7975838430E-01 after 1208 steps, step: 0.22249E-01 mylbfgs> Energy and RMS force= -1045.271444 0.1357938274 after 1209 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.281009 0.7291893548E-01 after 1210 steps, step: 0.31705E-01 mylbfgs> Energy and RMS force= -1045.288646 0.6468178256E-01 after 1211 steps, step: 0.40374E-01 mylbfgs> Energy and RMS force= -1045.296205 0.7560374197E-01 after 1212 steps, step: 0.55484E-01 mylbfgs> Energy and RMS force= -1045.304355 0.1526068674 after 1213 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.314239 0.7638800001E-01 after 1214 steps, step: 0.41221E-01 mylbfgs> Energy and RMS force= -1045.320617 0.6696827141E-01 after 1215 steps, step: 0.54839E-01 mylbfgs> Energy and RMS force= -1045.327481 0.9274644615E-01 after 1216 steps, step: 0.24795E-01 mylbfgs> Energy and RMS force= -1045.333928 0.8241699538E-01 after 1217 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.340885 0.6480856207E-01 after 1218 steps, step: 0.62339E-01 mylbfgs> Energy and RMS force= -1045.348698 0.9571844696E-01 after 1219 steps, step: 0.67788E-01 mylbfgs> Energy and RMS force= -1045.354322 0.8840783956E-01 after 1220 steps, step: 0.43853E-01 mylbfgs> Energy and RMS force= -1045.359820 0.7685357619E-01 after 1221 steps, step: 0.40818E-01 mylbfgs> Energy and RMS force= -1045.369680 0.1081319726 after 1222 steps, step: 0.64327E-01 mylbfgs> Energy and RMS force= -1045.374972 0.1123079640 after 1223 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.380181 0.7607806814E-01 after 1224 steps, step: 0.18617E-01 mylbfgs> Energy and RMS force= -1045.390775 0.6937052561E-01 after 1225 steps, step: 0.45726E-01 mylbfgs> Energy and RMS force= -1045.397538 0.8131666718E-01 after 1226 steps, step: 0.41130E-01 mylbfgs> Energy and RMS force= -1045.404637 0.1350963355 after 1227 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.413627 0.6626302494E-01 after 1228 steps, step: 0.62021E-01 mylbfgs> Energy and RMS force= -1045.420227 0.6657259265E-01 after 1229 steps, step: 0.26796E-01 mylbfgs> Energy and RMS force= -1045.428067 0.8121643946E-01 after 1230 steps, step: 0.49831E-01 mylbfgs> Energy and RMS force= -1045.435730 0.1641332672 after 1231 steps, step: 0.74677E-01 mylbfgs> Energy and RMS force= -1045.446241 0.7601490677E-01 after 1232 steps, step: 0.35883E-01 mylbfgs> Energy and RMS force= -1045.453175 0.6738864037E-01 after 1233 steps, step: 0.51504E-01 mylbfgs> Energy and RMS force= -1045.461353 0.8265931059E-01 after 1234 steps, step: 0.47850E-01 mylbfgs> Energy and RMS force= -1045.469561 0.1408019618 after 1235 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.480017 0.8019978436E-01 after 1236 steps, step: 0.84214E-01 mylbfgs> Energy and RMS force= -1045.489164 0.6685782080E-01 after 1237 steps, step: 0.35126E-01 mylbfgs> Energy and RMS force= -1045.497002 0.7867940214E-01 after 1238 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.507652 0.1233410957 after 1239 steps, step: 0.71233E-01 mylbfgs> Energy and RMS force= -1045.516287 0.1133612495 after 1240 steps, step: 0.91316E-01 mylbfgs> Energy and RMS force= -1045.523856 0.6861557228E-01 after 1241 steps, step: 0.79477E-01 mylbfgs> Energy and RMS force= -1045.531321 0.7296716911E-01 after 1242 steps, step: 0.33960E-01 mylbfgs> Energy and RMS force= -1045.539615 0.8402576646E-01 after 1243 steps, step: 0.88957E-01 mylbfgs> Energy and RMS force= -1045.548065 0.7765447324E-01 after 1244 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.557679 0.8650014765E-01 after 1245 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.564171 0.8516139384E-01 after 1246 steps, step: 0.80645E-01 mylbfgs> Energy and RMS force= -1045.570693 0.7811441572E-01 after 1247 steps, step: 0.26092E-01 mylbfgs> Energy and RMS force= -1045.582080 0.8318291897E-01 after 1248 steps, step: 0.75241E-01 mylbfgs> Energy and RMS force= -1045.585197 0.1735777458 after 1249 steps, step: 0.85395E-01 mylbfgs> Energy and RMS force= -1045.594263 0.7219485597E-01 after 1250 steps, step: 0.17527E-01 mylbfgs> Energy and RMS force= -1045.599870 0.5545054845E-01 after 1251 steps, step: 0.48360E-01 mylbfgs> Energy and RMS force= -1045.606343 0.7143353369E-01 after 1252 steps, step: 0.45192E-01 mylbfgs> Energy and RMS force= -1045.614056 0.8786777976E-01 after 1253 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.622285 0.9352830498E-01 after 1254 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.628878 0.5597458447E-01 after 1255 steps, step: 0.22476E-01 mylbfgs> Energy and RMS force= -1045.634572 0.6265237516E-01 after 1256 steps, step: 0.35260E-01 mylbfgs> Energy and RMS force= -1045.640985 0.8060025392E-01 after 1257 steps, step: 0.28960E-01 mylbfgs> Energy and RMS force= -1045.648209 0.8931928445E-01 after 1258 steps, step: 0.58571E-01 mylbfgs> Energy and RMS force= -1045.654941 0.5868506261E-01 after 1259 steps, step: 0.63261E-01 mylbfgs> Energy and RMS force= -1045.662191 0.6774507657E-01 after 1260 steps, step: 0.41389E-01 mylbfgs> Energy and RMS force= -1045.669299 0.9107663512E-01 after 1261 steps, step: 0.51877E-01 mylbfgs> Energy and RMS force= -1045.678496 0.8238708506E-01 after 1262 steps, step: 0.93231E-01 mylbfgs> Energy and RMS force= -1045.686905 0.6924274809E-01 after 1263 steps, step: 0.30065E-01 mylbfgs> Energy and RMS force= -1045.695503 0.7783224640E-01 after 1264 steps, step: 0.42503E-01 mylbfgs> Energy and RMS force= -1045.702996 0.9138310410E-01 after 1265 steps, step: 0.69814E-01 mylbfgs> Energy and RMS force= -1045.710903 0.6574890944E-01 after 1266 steps, step: 0.45594E-01 mylbfgs> Energy and RMS force= -1045.719124 0.7727249005E-01 after 1267 steps, step: 0.63876E-01 mylbfgs> Energy and RMS force= -1045.725346 0.9416109220E-01 after 1268 steps, step: 0.63960E-01 mylbfgs> Energy and RMS force= -1045.731743 0.6763793662E-01 after 1269 steps, step: 0.34727E-01 mylbfgs> Energy and RMS force= -1045.739668 0.6110440218E-01 after 1270 steps, step: 0.38179E-01 mylbfgs> Energy and RMS force= -1045.744485 0.8017764977E-01 after 1271 steps, step: 0.68092E-01 mylbfgs> Energy and RMS force= -1045.749702 0.6286913389E-01 after 1272 steps, step: 0.30540E-01 mylbfgs> Energy and RMS force= -1045.756020 0.7319979396E-01 after 1273 steps, step: 0.59598E-01 mylbfgs> Energy and RMS force= -1045.760294 0.7188880928E-01 after 1274 steps, step: 0.50066E-01 mylbfgs> Energy and RMS force= -1045.764231 0.6146920348E-01 after 1275 steps, step: 0.16587E-01 mylbfgs> Energy and RMS force= -1045.772701 0.7417505830E-01 after 1276 steps, step: 0.93832E-01 mylbfgs> Energy and RMS force= -1045.776016 0.1084630103 after 1277 steps, step: 0.43860E-01 mylbfgs> Energy and RMS force= -1045.780478 0.5321976421E-01 after 1278 steps, step: 0.62046E-02 mylbfgs> Energy and RMS force= -1045.784494 0.4318117615E-01 after 1279 steps, step: 0.53548E-01 mylbfgs> Energy and RMS force= -1045.788029 0.5968846486E-01 after 1280 steps, step: 0.20624E-01 mylbfgs> Energy and RMS force= -1045.792921 0.6742736220E-01 after 1281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.798448 0.7344985573E-01 after 1282 steps, step: 0.57822E-01 mylbfgs> Energy and RMS force= -1045.803459 0.5463090406E-01 after 1283 steps, step: 0.19276E-01 mylbfgs> Energy and RMS force= -1045.807684 0.5512807820E-01 after 1284 steps, step: 0.15751E-01 mylbfgs> Energy and RMS force= -1045.813113 0.6776660095E-01 after 1285 steps, step: 0.34957E-01 mylbfgs> Energy and RMS force= -1045.818517 0.7045216376E-01 after 1286 steps, step: 0.35966E-01 mylbfgs> Energy and RMS force= -1045.823500 0.5671887301E-01 after 1287 steps, step: 0.34212E-01 mylbfgs> Energy and RMS force= -1045.828646 0.5571067601E-01 after 1288 steps, step: 0.50212E-01 mylbfgs> Energy and RMS force= -1045.833568 0.6988367605E-01 after 1289 steps, step: 0.36477E-01 mylbfgs> Energy and RMS force= -1045.838903 0.5413682460E-01 after 1290 steps, step: 0.30230E-01 mylbfgs> Energy and RMS force= -1045.843928 0.7086615416E-01 after 1291 steps, step: 0.31018E-01 mylbfgs> Energy and RMS force= -1045.848500 0.6504536927E-01 after 1292 steps, step: 0.23438E-01 mylbfgs> Energy and RMS force= -1045.853090 0.5624415161E-01 after 1293 steps, step: 0.17783E-01 mylbfgs> Energy and RMS force= -1045.860938 0.7996522305E-01 after 1294 steps, step: 0.47156E-01 mylbfgs> Energy and RMS force= -1045.865354 0.1075242597 after 1295 steps, step: 0.64537E-01 mylbfgs> Energy and RMS force= -1045.870359 0.5895192407E-01 after 1296 steps, step: 0.18015E-01 mylbfgs> Energy and RMS force= -1045.875910 0.5075512928E-01 after 1297 steps, step: 0.33762E-01 mylbfgs> Energy and RMS force= -1045.879962 0.5529738171E-01 after 1298 steps, step: 0.42356E-01 mylbfgs> Energy and RMS force= -1045.886383 0.9086833190E-01 after 1299 steps, step: 0.77277E-01 mylbfgs> Energy and RMS force= -1045.891168 0.9227888519E-01 after 1300 steps, step: 0.55876E-01 mylbfgs> Energy and RMS force= -1045.895366 0.4547524763E-01 after 1301 steps, step: 0.12927E-01 mylbfgs> Energy and RMS force= -1045.898431 0.4425240631E-01 after 1302 steps, step: 0.12787E-01 mylbfgs> Energy and RMS force= -1045.902690 0.5417397559E-01 after 1303 steps, step: 0.30796E-01 mylbfgs> Energy and RMS force= -1045.907334 0.1116252413 after 1304 steps, step: 0.77482E-01 mylbfgs> Energy and RMS force= -1045.913502 0.4896979748E-01 after 1305 steps, step: 0.34436E-01 mylbfgs> Energy and RMS force= -1045.916902 0.4335553556E-01 after 1306 steps, step: 0.27962E-01 mylbfgs> Energy and RMS force= -1045.921573 0.5653112794E-01 after 1307 steps, step: 0.35514E-01 mylbfgs> Energy and RMS force= -1045.925063 0.1180469242 after 1308 steps, step: 0.59015E-01 mylbfgs> Energy and RMS force= -1045.930517 0.5303115748E-01 after 1309 steps, step: 0.20310E-01 mylbfgs> Energy and RMS force= -1045.934358 0.4670352600E-01 after 1310 steps, step: 0.17234E-01 mylbfgs> Energy and RMS force= -1045.938276 0.5780783689E-01 after 1311 steps, step: 0.36221E-01 mylbfgs> Energy and RMS force= -1045.944595 0.8000860831E-01 after 1312 steps, step: 0.46153E-01 mylbfgs> Energy and RMS force= -1045.950815 0.6843130324E-01 after 1313 steps, step: 0.70118E-01 mylbfgs> Energy and RMS force= -1045.955688 0.4760963499E-01 after 1314 steps, step: 0.65255E-01 mylbfgs> Energy and RMS force= -1045.960748 0.5672514928E-01 after 1315 steps, step: 0.27196E-01 mylbfgs> Energy and RMS force= -1045.965203 0.6365337018E-01 after 1316 steps, step: 0.60590E-01 mylbfgs> Energy and RMS force= -1045.970524 0.5145960214E-01 after 1317 steps, step: 0.67770E-01 mylbfgs> Energy and RMS force= -1045.973782 0.5567293001E-01 after 1318 steps, step: 0.28479E-01 mylbfgs> Energy and RMS force= -1045.976579 0.4618384565E-01 after 1319 steps, step: 0.16936E-01 mylbfgs> Energy and RMS force= -1045.980722 0.4350748021E-01 after 1320 steps, step: 0.26309E-01 mylbfgs> Energy and RMS force= -1045.984806 0.7431114982E-01 after 1321 steps, step: 0.59276E-01 mylbfgs> Energy and RMS force= -1045.989100 0.4975684612E-01 after 1322 steps, step: 0.33972E-01 mylbfgs> Energy and RMS force= -1045.992958 0.4664832795E-01 after 1323 steps, step: 0.33160E-01 mylbfgs> Energy and RMS force= -1045.997666 0.6956079415E-01 after 1324 steps, step: 0.51566E-01 mylbfgs> Energy and RMS force= -1046.001338 0.7974710251E-01 after 1325 steps, step: 0.45543E-01 mylbfgs> Energy and RMS force= -1046.005021 0.4998478706E-01 after 1326 steps, step: 0.11748E-01 mylbfgs> Energy and RMS force= -1046.009595 0.4648968888E-01 after 1327 steps, step: 0.23306E-01 mylbfgs> Energy and RMS force= -1046.013052 0.5303216670E-01 after 1328 steps, step: 0.28242E-01 mylbfgs> Energy and RMS force= -1046.017380 0.8839003390E-01 after 1329 steps, step: 0.71506E-01 mylbfgs> Energy and RMS force= -1046.021928 0.5016815057E-01 after 1330 steps, step: 0.24950E-01 mylbfgs> Energy and RMS force= -1046.024832 0.4705745321E-01 after 1331 steps, step: 0.18954E-01 mylbfgs> Energy and RMS force= -1046.029545 0.5254223140E-01 after 1332 steps, step: 0.34541E-01 mylbfgs> Energy and RMS force= -1046.033196 0.1014446972 after 1333 steps, step: 0.64397E-01 mylbfgs> Energy and RMS force= -1046.037980 0.4543392513E-01 after 1334 steps, step: 0.21625E-01 mylbfgs> Energy and RMS force= -1046.040930 0.3956051000E-01 after 1335 steps, step: 0.23777E-01 mylbfgs> Energy and RMS force= -1046.043766 0.4747245509E-01 after 1336 steps, step: 0.24206E-01 mylbfgs> Energy and RMS force= -1046.046905 0.8105511700E-01 after 1337 steps, step: 0.49611E-01 mylbfgs> Energy and RMS force= -1046.050492 0.4162262561E-01 after 1338 steps, step: 0.19296E-01 mylbfgs> Energy and RMS force= -1046.052938 0.3809262268E-01 after 1339 steps, step: 0.16281E-01 mylbfgs> Energy and RMS force= -1046.055793 0.4484192773E-01 after 1340 steps, step: 0.23072E-01 mylbfgs> Energy and RMS force= -1046.058909 0.7241186928E-01 after 1341 steps, step: 0.49880E-01 mylbfgs> Energy and RMS force= -1046.062319 0.3999779817E-01 after 1342 steps, step: 0.27662E-01 mylbfgs> Energy and RMS force= -1046.064985 0.3710518545E-01 after 1343 steps, step: 0.18407E-01 mylbfgs> Energy and RMS force= -1046.067839 0.4982469286E-01 after 1344 steps, step: 0.30475E-01 mylbfgs> Energy and RMS force= -1046.070658 0.7144394024E-01 after 1345 steps, step: 0.42715E-01 mylbfgs> Energy and RMS force= -1046.073688 0.4026041219E-01 after 1346 steps, step: 0.17294E-01 mylbfgs> Energy and RMS force= -1046.076470 0.3835555962E-01 after 1347 steps, step: 0.33148E-01 mylbfgs> Energy and RMS force= -1046.078676 0.4342122449E-01 after 1348 steps, step: 0.21536E-01 mylbfgs> Energy and RMS force= -1046.081957 0.6901954494E-01 after 1349 steps, step: 0.62174E-01 mylbfgs> Energy and RMS force= -1046.085054 0.4273025505E-01 after 1350 steps, step: 0.35448E-01 mylbfgs> Energy and RMS force= -1046.087122 0.3597112007E-01 after 1351 steps, step: 0.14087E-01 mylbfgs> Energy and RMS force= -1046.089941 0.4155031108E-01 after 1352 steps, step: 0.22570E-01 mylbfgs> Energy and RMS force= -1046.092225 0.6470503458E-01 after 1353 steps, step: 0.28909E-01 mylbfgs> Energy and RMS force= -1046.094783 0.3665238564E-01 after 1354 steps, step: 0.20950E-01 mylbfgs> Energy and RMS force= -1046.097118 0.3383767825E-01 after 1355 steps, step: 0.40623E-01 mylbfgs> Energy and RMS force= -1046.099107 0.3918331539E-01 after 1356 steps, step: 0.20046E-01 mylbfgs> Energy and RMS force= -1046.102025 0.5591514369E-01 after 1357 steps, step: 0.61931E-01 mylbfgs> Energy and RMS force= -1046.104311 0.4762661291E-01 after 1358 steps, step: 0.28484E-01 mylbfgs> Energy and RMS force= -1046.106079 0.3159892807E-01 after 1359 steps, step: 0.19448E-01 mylbfgs> Energy and RMS force= -1046.108146 0.3246733303E-01 after 1360 steps, step: 0.12672E-01 mylbfgs> Energy and RMS force= -1046.110340 0.3972048796E-01 after 1361 steps, step: 0.21636E-01 mylbfgs> Energy and RMS force= -1046.112684 0.5238433304E-01 after 1362 steps, step: 0.42313E-01 mylbfgs> Energy and RMS force= -1046.114795 0.3546449565E-01 after 1363 steps, step: 0.29473E-01 mylbfgs> Energy and RMS force= -1046.116497 0.3379392001E-01 after 1364 steps, step: 0.23111E-01 mylbfgs> Energy and RMS force= -1046.118713 0.3610533601E-01 after 1365 steps, step: 0.24203E-01 mylbfgs> Energy and RMS force= -1046.120352 0.7508990908E-01 after 1366 steps, step: 0.47531E-01 mylbfgs> Energy and RMS force= -1046.122937 0.3145744160E-01 after 1367 steps, step: 0.10938E-01 mylbfgs> Energy and RMS force= -1046.124360 0.2696095387E-01 after 1368 steps, step: 0.12033E-01 mylbfgs> Energy and RMS force= -1046.125916 0.3214946443E-01 after 1369 steps, step: 0.21345E-01 mylbfgs> Energy and RMS force= -1046.127403 0.6512175517E-01 after 1370 steps, step: 0.31683E-01 mylbfgs> Energy and RMS force= -1046.129409 0.2813917627E-01 after 1371 steps, step: 0.24902E-01 mylbfgs> Energy and RMS force= -1046.130581 0.2372651305E-01 after 1372 steps, step: 0.23887E-01 mylbfgs> Energy and RMS force= -1046.131963 0.3061680849E-01 after 1373 steps, step: 0.18472E-01 mylbfgs> Energy and RMS force= -1046.133567 0.4921155910E-01 after 1374 steps, step: 0.43737E-01 mylbfgs> Energy and RMS force= -1046.135460 0.2998245463E-01 after 1375 steps, step: 0.21889E-01 mylbfgs> Energy and RMS force= -1046.137182 0.2687301501E-01 after 1376 steps, step: 0.15721E-01 mylbfgs> Energy and RMS force= -1046.139045 0.4096202186E-01 after 1377 steps, step: 0.25583E-01 mylbfgs> Energy and RMS force= -1046.140969 0.4135517200E-01 after 1378 steps, step: 0.27586E-01 mylbfgs> Energy and RMS force= -1046.143003 0.3102536040E-01 after 1379 steps, step: 0.23566E-01 mylbfgs> Energy and RMS force= -1046.145408 0.3477829707E-01 after 1380 steps, step: 0.45928E-01 mylbfgs> Energy and RMS force= -1046.147000 0.4637943176E-01 after 1381 steps, step: 0.26889E-01 mylbfgs> Energy and RMS force= -1046.148696 0.3339061857E-01 after 1382 steps, step: 0.15513E-01 mylbfgs> Energy and RMS force= -1046.150707 0.2912430714E-01 after 1383 steps, step: 0.27655E-01 mylbfgs> Energy and RMS force= -1046.151954 0.3551911785E-01 after 1384 steps, step: 0.16456E-01 mylbfgs> Energy and RMS force= -1046.153495 0.3156725102E-01 after 1385 steps, step: 0.20772E-01 mylbfgs> Energy and RMS force= -1046.155277 0.4191495459E-01 after 1386 steps, step: 0.32707E-01 mylbfgs> Energy and RMS force= -1046.156752 0.3415110002E-01 after 1387 steps, step: 0.17183E-01 mylbfgs> Energy and RMS force= -1046.157982 0.3059494966E-01 after 1388 steps, step: 0.11815E-01 mylbfgs> Energy and RMS force= -1046.160317 0.3585928348E-01 after 1389 steps, step: 0.24164E-01 mylbfgs> Energy and RMS force= -1046.161291 0.7210921659E-01 after 1390 steps, step: 0.42496E-01 mylbfgs> Energy and RMS force= -1046.163319 0.3377504205E-01 after 1391 steps, step: 0.86103E-02 mylbfgs> Energy and RMS force= -1046.164880 0.2638199320E-01 after 1392 steps, step: 0.14554E-01 mylbfgs> Energy and RMS force= -1046.166392 0.3382101472E-01 after 1393 steps, step: 0.26781E-01 mylbfgs> Energy and RMS force= -1046.168740 0.4829906031E-01 after 1394 steps, step: 0.33908E-01 mylbfgs> Energy and RMS force= -1046.171052 0.5046108248E-01 after 1395 steps, step: 0.88197E-01 mylbfgs> Energy and RMS force= -1046.173207 0.2983859986E-01 after 1396 steps, step: 0.10757E-01 mylbfgs> Energy and RMS force= -1046.175447 0.3550066617E-01 after 1397 steps, step: 0.20664E-01 mylbfgs> Energy and RMS force= -1046.177231 0.4219335650E-01 after 1398 steps, step: 0.35010E-01 mylbfgs> Energy and RMS force= -1046.180425 0.4108866912E-01 after 1399 steps, step: 0.58816E-01 mylbfgs> Energy and RMS force= -1046.182508 0.5548141935E-01 after 1400 steps, step: 0.39844E-01 mylbfgs> Energy and RMS force= -1046.184528 0.3455386551E-01 after 1401 steps, step: 0.24257E-01 mylbfgs> Energy and RMS force= -1046.186701 0.3256050092E-01 after 1402 steps, step: 0.19995E-01 mylbfgs> Energy and RMS force= -1046.188845 0.3680499243E-01 after 1403 steps, step: 0.33952E-01 mylbfgs> Energy and RMS force= -1046.190831 0.6694497401E-01 after 1404 steps, step: 0.54859E-01 mylbfgs> Energy and RMS force= -1046.193250 0.3287013235E-01 after 1405 steps, step: 0.20761E-01 mylbfgs> Energy and RMS force= -1046.194707 0.2963190242E-01 after 1406 steps, step: 0.14031E-01 mylbfgs> Energy and RMS force= -1046.196610 0.3500376356E-01 after 1407 steps, step: 0.18288E-01 mylbfgs> Energy and RMS force= -1046.198525 0.6254847590E-01 after 1408 steps, step: 0.50953E-01 mylbfgs> Energy and RMS force= -1046.200835 0.3323571863E-01 after 1409 steps, step: 0.20137E-01 mylbfgs> Energy and RMS force= -1046.202649 0.2746175500E-01 after 1410 steps, step: 0.18854E-01 mylbfgs> Energy and RMS force= -1046.204234 0.3315432044E-01 after 1411 steps, step: 0.25532E-01 mylbfgs> Energy and RMS force= -1046.205751 0.5950488715E-01 after 1412 steps, step: 0.41945E-01 mylbfgs> Energy and RMS force= -1046.207685 0.2894265925E-01 after 1413 steps, step: 0.15350E-01 mylbfgs> Energy and RMS force= -1046.209095 0.2624606303E-01 after 1414 steps, step: 0.16236E-01 mylbfgs> Energy and RMS force= -1046.210503 0.3082880297E-01 after 1415 steps, step: 0.18442E-01 mylbfgs> Energy and RMS force= -1046.212158 0.5524354164E-01 after 1416 steps, step: 0.36668E-01 mylbfgs> Energy and RMS force= -1046.214083 0.2750365629E-01 after 1417 steps, step: 0.28242E-01 mylbfgs> Energy and RMS force= -1046.215296 0.2272113694E-01 after 1418 steps, step: 0.10849E-01 mylbfgs> Energy and RMS force= -1046.216580 0.2989578415E-01 after 1419 steps, step: 0.20491E-01 mylbfgs> Energy and RMS force= -1046.217715 0.4022855675E-01 after 1420 steps, step: 0.25626E-01 mylbfgs> Energy and RMS force= -1046.218936 0.2512676934E-01 after 1421 steps, step: 0.12975E-01 mylbfgs> Energy and RMS force= -1046.220256 0.2373625917E-01 after 1422 steps, step: 0.25543E-01 mylbfgs> Energy and RMS force= -1046.221202 0.2938617182E-01 after 1423 steps, step: 0.14818E-01 mylbfgs> Energy and RMS force= -1046.222635 0.2774045869E-01 after 1424 steps, step: 0.24472E-01 mylbfgs> Energy and RMS force= -1046.223938 0.3396569398E-01 after 1425 steps, step: 0.25647E-01 mylbfgs> Energy and RMS force= -1046.225255 0.2630943167E-01 after 1426 steps, step: 0.14623E-01 mylbfgs> Energy and RMS force= -1046.226631 0.2735683397E-01 after 1427 steps, step: 0.14279E-01 mylbfgs> Energy and RMS force= -1046.227822 0.4380060696E-01 after 1428 steps, step: 0.22553E-01 mylbfgs> Energy and RMS force= -1046.229073 0.2495704160E-01 after 1429 steps, step: 0.16180E-01 mylbfgs> Energy and RMS force= -1046.230009 0.2228895229E-01 after 1430 steps, step: 0.11285E-01 mylbfgs> Energy and RMS force= -1046.231052 0.2766061539E-01 after 1431 steps, step: 0.22896E-01 mylbfgs> Energy and RMS force= -1046.232125 0.4596984222E-01 after 1432 steps, step: 0.32931E-01 mylbfgs> Energy and RMS force= -1046.233379 0.2488866097E-01 after 1433 steps, step: 0.11356E-01 mylbfgs> Energy and RMS force= -1046.234483 0.2341024231E-01 after 1434 steps, step: 0.11727E-01 mylbfgs> Energy and RMS force= -1046.235535 0.2805276988E-01 after 1435 steps, step: 0.12556E-01 mylbfgs> Energy and RMS force= -1046.236864 0.5099330609E-01 after 1436 steps, step: 0.30849E-01 mylbfgs> Energy and RMS force= -1046.238410 0.2599911511E-01 after 1437 steps, step: 0.17297E-01 mylbfgs> Energy and RMS force= -1046.239395 0.2178742591E-01 after 1438 steps, step: 0.11351E-01 mylbfgs> Energy and RMS force= -1046.240519 0.2827935131E-01 after 1439 steps, step: 0.18131E-01 mylbfgs> Energy and RMS force= -1046.241569 0.4309924106E-01 after 1440 steps, step: 0.27416E-01 mylbfgs> Energy and RMS force= -1046.242754 0.2594266596E-01 after 1441 steps, step: 0.15204E-01 mylbfgs> Energy and RMS force= -1046.243981 0.2218010636E-01 after 1442 steps, step: 0.16721E-01 mylbfgs> Energy and RMS force= -1046.244844 0.2759586766E-01 after 1443 steps, step: 0.15907E-01 mylbfgs> Energy and RMS force= -1046.246201 0.3339887448E-01 after 1444 steps, step: 0.24149E-01 mylbfgs> Energy and RMS force= -1046.247390 0.3234882526E-01 after 1445 steps, step: 0.19930E-01 mylbfgs> Energy and RMS force= -1046.248445 0.2357554596E-01 after 1446 steps, step: 0.12840E-01 mylbfgs> Energy and RMS force= -1046.249573 0.2550791916E-01 after 1447 steps, step: 0.14592E-01 mylbfgs> Energy and RMS force= -1046.250689 0.3316503212E-01 after 1448 steps, step: 0.21960E-01 mylbfgs> Energy and RMS force= -1046.251944 0.2493235866E-01 after 1449 steps, step: 0.27316E-01 mylbfgs> Energy and RMS force= -1046.252964 0.2704658074E-01 after 1450 steps, step: 0.25981E-01 mylbfgs> Energy and RMS force= -1046.253807 0.2425685689E-01 after 1451 steps, step: 0.14234E-01 mylbfgs> Energy and RMS force= -1046.254638 0.2216112081E-01 after 1452 steps, step: 0.79577E-02 mylbfgs> Energy and RMS force= -1046.255667 0.3916962750E-01 after 1453 steps, step: 0.24973E-01 mylbfgs> Energy and RMS force= -1046.256580 0.2566223350E-01 after 1454 steps, step: 0.95831E-02 mylbfgs> Energy and RMS force= -1046.257142 0.2018537066E-01 after 1455 steps, step: 0.54078E-02 mylbfgs> Energy and RMS force= -1046.258102 0.1942412244E-01 after 1456 steps, step: 0.22025E-01 mylbfgs> Energy and RMS force= -1046.258642 0.4077657651E-01 after 1457 steps, step: 0.19201E-01 mylbfgs> Energy and RMS force= -1046.259383 0.2149658830E-01 after 1458 steps, step: 0.64244E-02 mylbfgs> Energy and RMS force= -1046.260077 0.1598085900E-01 after 1459 steps, step: 0.12658E-01 mylbfgs> Energy and RMS force= -1046.260548 0.1797446092E-01 after 1460 steps, step: 0.74378E-02 mylbfgs> Energy and RMS force= -1046.261236 0.3343003191E-01 after 1461 steps, step: 0.23035E-01 mylbfgs> Energy and RMS force= -1046.261929 0.1819252382E-01 after 1462 steps, step: 0.11101E-01 mylbfgs> Energy and RMS force= -1046.262329 0.1350189522E-01 after 1463 steps, step: 0.74150E-02 mylbfgs> Energy and RMS force= -1046.262837 0.1625898401E-01 after 1464 steps, step: 0.12156E-01 mylbfgs> Energy and RMS force= -1046.263221 0.2794612440E-01 after 1465 steps, step: 0.11976E-01 mylbfgs> Energy and RMS force= -1046.263700 0.1633043403E-01 after 1466 steps, step: 0.62923E-02 mylbfgs> Energy and RMS force= -1046.264189 0.1369521447E-01 after 1467 steps, step: 0.16622E-01 mylbfgs> Energy and RMS force= -1046.264552 0.1707518227E-01 after 1468 steps, step: 0.77985E-02 mylbfgs> Energy and RMS force= -1046.265068 0.2200195119E-01 after 1469 steps, step: 0.18838E-01 mylbfgs> Energy and RMS force= -1046.265529 0.1737133791E-01 after 1470 steps, step: 0.11245E-01 mylbfgs> Energy and RMS force= -1046.265936 0.1609575659E-01 after 1471 steps, step: 0.57524E-02 mylbfgs> Energy and RMS force= -1046.266446 0.1939713604E-01 after 1472 steps, step: 0.86443E-02 mylbfgs> Energy and RMS force= -1046.266988 0.2583656673E-01 after 1473 steps, step: 0.14518E-01 mylbfgs> Energy and RMS force= -1046.267567 0.1760834051E-01 after 1474 steps, step: 0.10472E-01 mylbfgs> Energy and RMS force= -1046.268174 0.1734672996E-01 after 1475 steps, step: 0.17517E-01 mylbfgs> Energy and RMS force= -1046.268629 0.2314750083E-01 after 1476 steps, step: 0.12809E-01 mylbfgs> Energy and RMS force= -1046.269168 0.1728805701E-01 after 1477 steps, step: 0.97071E-02 mylbfgs> Energy and RMS force= -1046.269829 0.1824034404E-01 after 1478 steps, step: 0.14779E-01 mylbfgs> Energy and RMS force= -1046.270265 0.2266420878E-01 after 1479 steps, step: 0.10171E-01 mylbfgs> Energy and RMS force= -1046.270668 0.1644054033E-01 after 1480 steps, step: 0.57621E-02 mylbfgs> Energy and RMS force= -1046.271323 0.1542902648E-01 after 1481 steps, step: 0.13994E-01 mylbfgs> Energy and RMS force= -1046.271752 0.2144571064E-01 after 1482 steps, step: 0.12980E-01 mylbfgs> Energy and RMS force= -1046.272319 0.1776725961E-01 after 1483 steps, step: 0.15158E-01 mylbfgs> Energy and RMS force= -1046.272944 0.2531451711E-01 after 1484 steps, step: 0.20993E-01 mylbfgs> Energy and RMS force= -1046.273482 0.1869194919E-01 after 1485 steps, step: 0.10010E-01 mylbfgs> Energy and RMS force= -1046.273924 0.1676189005E-01 after 1486 steps, step: 0.34266E-02 mylbfgs> Energy and RMS force= -1046.274615 0.2026022474E-01 after 1487 steps, step: 0.11463E-01 mylbfgs> Energy and RMS force= -1046.274955 0.3483337637E-01 after 1488 steps, step: 0.21519E-01 mylbfgs> Energy and RMS force= -1046.275479 0.1719255046E-01 after 1489 steps, step: 0.45308E-02 mylbfgs> Energy and RMS force= -1046.275955 0.1406452882E-01 after 1490 steps, step: 0.12973E-01 mylbfgs> Energy and RMS force= -1046.276366 0.1694259872E-01 after 1491 steps, step: 0.13008E-01 mylbfgs> Energy and RMS force= -1046.277106 0.2626808245E-01 after 1492 steps, step: 0.25398E-01 mylbfgs> Energy and RMS force= -1046.277677 0.2770583073E-01 after 1493 steps, step: 0.30727E-01 mylbfgs> Energy and RMS force= -1046.278217 0.1415817115E-01 after 1494 steps, step: 0.42719E-02 mylbfgs> Energy and RMS force= -1046.278671 0.1610932279E-01 after 1495 steps, step: 0.49430E-02 mylbfgs> Energy and RMS force= -1046.279134 0.1937008252E-01 after 1496 steps, step: 0.80341E-02 mylbfgs> Energy and RMS force= -1046.279637 0.3838382178E-01 after 1497 steps, step: 0.31512E-01 mylbfgs> Energy and RMS force= -1046.280334 0.1527765709E-01 after 1498 steps, step: 0.11648E-01 mylbfgs> Energy and RMS force= -1046.280668 0.1397848614E-01 after 1499 steps, step: 0.80468E-02 mylbfgs> Energy and RMS force= -1046.281124 0.1671503329E-01 after 1500 steps, step: 0.15330E-01 mylbfgs> Energy and RMS force= -1046.281621 0.3008017620E-01 after 1501 steps, step: 0.18294E-01 mylbfgs> Energy and RMS force= -1046.282173 0.1575161095E-01 after 1502 steps, step: 0.14445E-01 mylbfgs> Energy and RMS force= -1046.282564 0.1299969575E-01 after 1503 steps, step: 0.69731E-02 mylbfgs> Energy and RMS force= -1046.283001 0.1813856527E-01 after 1504 steps, step: 0.83286E-02 mylbfgs> Energy and RMS force= -1046.283445 0.2564457801E-01 after 1505 steps, step: 0.17919E-01 mylbfgs> Energy and RMS force= -1046.283936 0.1591752546E-01 after 1506 steps, step: 0.12063E-01 mylbfgs> Energy and RMS force= -1046.284444 0.1427899881E-01 after 1507 steps, step: 0.16814E-01 mylbfgs> Energy and RMS force= -1046.284811 0.1865384349E-01 after 1508 steps, step: 0.13677E-01 mylbfgs> Energy and RMS force= -1046.285312 0.1735079932E-01 after 1509 steps, step: 0.16005E-01 mylbfgs> Energy and RMS force= -1046.285779 0.2064741880E-01 after 1510 steps, step: 0.16399E-01 mylbfgs> Energy and RMS force= -1046.286195 0.1493715877E-01 after 1511 steps, step: 0.98896E-02 mylbfgs> Energy and RMS force= -1046.286509 0.1419331627E-01 after 1512 steps, step: 0.38514E-02 mylbfgs> Energy and RMS force= -1046.286912 0.1726352437E-01 after 1513 steps, step: 0.11048E-01 mylbfgs> Energy and RMS force= -1046.287247 0.2049332179E-01 after 1514 steps, step: 0.15030E-01 mylbfgs> Energy and RMS force= -1046.287554 0.1332681973E-01 after 1515 steps, step: 0.79266E-02 mylbfgs> Energy and RMS force= -1046.287906 0.1354846018E-01 after 1516 steps, step: 0.13325E-01 mylbfgs> Energy and RMS force= -1046.288211 0.1621266536E-01 after 1517 steps, step: 0.85812E-02 mylbfgs> Energy and RMS force= -1046.288624 0.1584857115E-01 after 1518 steps, step: 0.14362E-01 mylbfgs> Energy and RMS force= -1046.288932 0.1387790578E-01 after 1519 steps, step: 0.71867E-02 mylbfgs> Energy and RMS force= -1046.289225 0.1331458220E-01 after 1520 steps, step: 0.40448E-02 mylbfgs> Energy and RMS force= -1046.289576 0.1581091466E-01 after 1521 steps, step: 0.10997E-01 mylbfgs> Energy and RMS force= -1046.289882 0.2095532329E-01 after 1522 steps, step: 0.17926E-01 mylbfgs> Energy and RMS force= -1046.290204 0.1328842287E-01 after 1523 steps, step: 0.96203E-02 mylbfgs> Energy and RMS force= -1046.290554 0.1429229551E-01 after 1524 steps, step: 0.13026E-01 mylbfgs> Energy and RMS force= -1046.290898 0.1672026223E-01 after 1525 steps, step: 0.13001E-01 mylbfgs> Energy and RMS force= -1046.291244 0.2878789706E-01 after 1526 steps, step: 0.25312E-01 mylbfgs> Energy and RMS force= -1046.291685 0.1270254891E-01 after 1527 steps, step: 0.38942E-02 mylbfgs> Energy and RMS force= -1046.291930 0.1218047106E-01 after 1528 steps, step: 0.27585E-02 mylbfgs> Energy and RMS force= -1046.292232 0.1442547737E-01 after 1529 steps, step: 0.63751E-02 mylbfgs> Energy and RMS force= -1046.292478 0.2974846105E-01 after 1530 steps, step: 0.18635E-01 mylbfgs> Energy and RMS force= -1046.292866 0.1287606297E-01 after 1531 steps, step: 0.10465E-01 mylbfgs> Energy and RMS force= -1046.293104 0.1055535449E-01 after 1532 steps, step: 0.94462E-02 mylbfgs> Energy and RMS force= -1046.293346 0.1331006806E-01 after 1533 steps, step: 0.12199E-01 mylbfgs> Energy and RMS force= -1046.293732 0.1730406119E-01 after 1534 steps, step: 0.16362E-01 mylbfgs> Energy and RMS force= -1046.294053 0.2613136333E-01 after 1535 steps, step: 0.26218E-01 mylbfgs> Energy and RMS force= -1046.294463 0.1189327270E-01 after 1536 steps, step: 0.34637E-02 mylbfgs> Energy and RMS force= -1046.294719 0.1271128284E-01 after 1537 steps, step: 0.45220E-02 mylbfgs> Energy and RMS force= -1046.295022 0.1458085612E-01 after 1538 steps, step: 0.68312E-02 mylbfgs> Energy and RMS force= -1046.295280 0.3215267511E-01 after 1539 steps, step: 0.20931E-01 mylbfgs> Energy and RMS force= -1046.295724 0.1233786483E-01 after 1540 steps, step: 0.10600E-01 mylbfgs> Energy and RMS force= -1046.295936 0.1014722223E-01 after 1541 steps, step: 0.81392E-02 mylbfgs> Energy and RMS force= -1046.296188 0.1279006275E-01 after 1542 steps, step: 0.12471E-01 mylbfgs> Energy and RMS force= -1046.296513 0.1926817589E-01 after 1543 steps, step: 0.14224E-01 mylbfgs> Energy and RMS force= -1046.296840 0.1378783553E-01 after 1544 steps, step: 0.15877E-01 mylbfgs> Energy and RMS force= -1046.297065 0.9470496259E-02 after 1545 steps, step: 0.36340E-02 mylbfgs> Energy and RMS force= -1046.297304 0.1200127745E-01 after 1546 steps, step: 0.46546E-02 mylbfgs> Energy and RMS force= -1046.297499 0.1452550806E-01 after 1547 steps, step: 0.76390E-02 mylbfgs> Energy and RMS force= -1046.297761 0.1095599780E-01 after 1548 steps, step: 0.13004E-01 mylbfgs> Energy and RMS force= -1046.297966 0.1599240922E-01 after 1549 steps, step: 0.17420E-01 mylbfgs> Energy and RMS force= -1046.298139 0.1012887883E-01 after 1550 steps, step: 0.73758E-02 mylbfgs> Energy and RMS force= -1046.298276 0.9728036138E-02 after 1551 steps, step: 0.29232E-02 mylbfgs> Energy and RMS force= -1046.298519 0.1166097926E-01 after 1552 steps, step: 0.76854E-02 mylbfgs> Energy and RMS force= -1046.298647 0.2174738719E-01 after 1553 steps, step: 0.10898E-01 mylbfgs> Energy and RMS force= -1046.298862 0.1055192106E-01 after 1554 steps, step: 0.22945E-02 mylbfgs> Energy and RMS force= -1046.299041 0.8941250655E-02 after 1555 steps, step: 0.60150E-02 mylbfgs> Energy and RMS force= -1046.299212 0.1078822868E-01 after 1556 steps, step: 0.77200E-02 mylbfgs> Energy and RMS force= -1046.299430 0.1915270644E-01 after 1557 steps, step: 0.14639E-01 mylbfgs> Energy and RMS force= -1046.299683 0.1037461846E-01 after 1558 steps, step: 0.12206E-01 mylbfgs> Energy and RMS force= -1046.299869 0.8715439432E-02 after 1559 steps, step: 0.55430E-02 mylbfgs> Energy and RMS force= -1046.300096 0.1355427725E-01 after 1560 steps, step: 0.87061E-02 mylbfgs> Energy and RMS force= -1046.300277 0.1630267782E-01 after 1561 steps, step: 0.85358E-02 mylbfgs> Energy and RMS force= -1046.300467 0.1088769811E-01 after 1562 steps, step: 0.45993E-02 mylbfgs> Energy and RMS force= -1046.300723 0.1035117557E-01 after 1563 steps, step: 0.12394E-01 mylbfgs> Energy and RMS force= -1046.300856 0.1244490057E-01 after 1564 steps, step: 0.63526E-02 mylbfgs> Energy and RMS force= -1046.301044 0.1038254143E-01 after 1565 steps, step: 0.78383E-02 mylbfgs> Energy and RMS force= -1046.301243 0.1830297387E-01 after 1566 steps, step: 0.14512E-01 mylbfgs> Energy and RMS force= -1046.301425 0.9807720203E-02 after 1567 steps, step: 0.55166E-02 mylbfgs> Energy and RMS force= -1046.301520 0.7883449197E-02 after 1568 steps, step: 0.20958E-02 mylbfgs> Energy and RMS force= -1046.301694 0.8732160129E-02 after 1569 steps, step: 0.46911E-02 mylbfgs> Energy and RMS force= -1046.301791 0.1843042956E-01 after 1570 steps, step: 0.10495E-01 mylbfgs> Energy and RMS force= -1046.301939 0.1025458758E-01 after 1571 steps, step: 0.36993E-02 mylbfgs> Energy and RMS force= -1046.302109 0.7855649624E-02 after 1572 steps, step: 0.86408E-02 mylbfgs> Energy and RMS force= -1046.302226 0.9075715956E-02 after 1573 steps, step: 0.63134E-02 mylbfgs> Energy and RMS force= -1046.302439 0.1571459586E-01 after 1574 steps, step: 0.12132E-01 mylbfgs> Energy and RMS force= -1046.302611 0.1273588993E-01 after 1575 steps, step: 0.12774E-01 mylbfgs> Energy and RMS force= -1046.302739 0.7310717277E-02 after 1576 steps, step: 0.25943E-02 mylbfgs> Energy and RMS force= -1046.302878 0.8617581944E-02 after 1577 steps, step: 0.30987E-02 mylbfgs> Energy and RMS force= -1046.303010 0.1122131360E-01 after 1578 steps, step: 0.55353E-02 mylbfgs> Energy and RMS force= -1046.303215 0.1215477929E-01 after 1579 steps, step: 0.14302E-01 mylbfgs> Energy and RMS force= -1046.303371 0.9885083266E-02 after 1580 steps, step: 0.10582E-01 mylbfgs> Energy and RMS force= -1046.303497 0.8758173457E-02 after 1581 steps, step: 0.69010E-02 mylbfgs> Energy and RMS force= -1046.303641 0.1024348267E-01 after 1582 steps, step: 0.64165E-02 mylbfgs> Energy and RMS force= -1046.303765 0.1462022372E-01 after 1583 steps, step: 0.76523E-02 mylbfgs> Energy and RMS force= -1046.303902 0.8332538066E-02 after 1584 steps, step: 0.28312E-02 mylbfgs> Energy and RMS force= -1046.304031 0.7900643068E-02 after 1585 steps, step: 0.35217E-02 mylbfgs> Energy and RMS force= -1046.304134 0.9151113743E-02 after 1586 steps, step: 0.50501E-02 mylbfgs> Energy and RMS force= -1046.304270 0.1652893003E-01 after 1587 steps, step: 0.13895E-01 mylbfgs> Energy and RMS force= -1046.304425 0.8095222258E-02 after 1588 steps, step: 0.54502E-02 mylbfgs> Energy and RMS force= -1046.304513 0.7154231773E-02 after 1589 steps, step: 0.31174E-02 mylbfgs> Energy and RMS force= -1046.304633 0.8760662978E-02 after 1590 steps, step: 0.49444E-02 mylbfgs> Energy and RMS force= -1046.304741 0.1460755570E-01 after 1591 steps, step: 0.76920E-02 mylbfgs> Energy and RMS force= -1046.304866 0.8068838242E-02 after 1592 steps, step: 0.36261E-02 mylbfgs> Energy and RMS force= -1046.304978 0.6662136834E-02 after 1593 steps, step: 0.38767E-02 mylbfgs> Energy and RMS force= -1046.305066 0.8551603541E-02 after 1594 steps, step: 0.46118E-02 mylbfgs> Energy and RMS force= -1046.305191 0.1265299724E-01 after 1595 steps, step: 0.92951E-02 mylbfgs> Energy and RMS force= -1046.305324 0.8218185786E-02 after 1596 steps, step: 0.64142E-02 mylbfgs> Energy and RMS force= -1046.305442 0.7242942395E-02 after 1597 steps, step: 0.58773E-02 mylbfgs> Energy and RMS force= -1046.305551 0.9591253756E-02 after 1598 steps, step: 0.57902E-02 mylbfgs> Energy and RMS force= -1046.305667 0.1008368251E-01 after 1599 steps, step: 0.64066E-02 mylbfgs> Energy and RMS force= -1046.305787 0.7946728681E-02 after 1600 steps, step: 0.52245E-02 mylbfgs> Energy and RMS force= -1046.305924 0.8963247730E-02 after 1601 steps, step: 0.70309E-02 mylbfgs> Energy and RMS force= -1046.306027 0.1011033086E-01 after 1602 steps, step: 0.52890E-02 mylbfgs> Energy and RMS force= -1046.306146 0.8764955405E-02 after 1603 steps, step: 0.55835E-02 mylbfgs> Energy and RMS force= -1046.306301 0.1200913671E-01 after 1604 steps, step: 0.12073E-01 mylbfgs> Energy and RMS force= -1046.306413 0.1009076215E-01 after 1605 steps, step: 0.72049E-02 mylbfgs> Energy and RMS force= -1046.306503 0.8388362543E-02 after 1606 steps, step: 0.19524E-02 mylbfgs> Energy and RMS force= -1046.306669 0.8376233207E-02 after 1607 steps, step: 0.74217E-02 mylbfgs> Energy and RMS force= -1046.306728 0.1725998814E-01 after 1608 steps, step: 0.86579E-02 mylbfgs> Energy and RMS force= -1046.306841 0.8720547964E-02 after 1609 steps, step: 0.15929E-02 mylbfgs> Energy and RMS force= -1046.306951 0.6950230215E-02 after 1610 steps, step: 0.45903E-02 mylbfgs> Energy and RMS force= -1046.307045 0.8440827391E-02 after 1611 steps, step: 0.57492E-02 mylbfgs> Energy and RMS force= -1046.307225 0.9392087671E-02 after 1612 steps, step: 0.10453E-01 energy increase: -1046.30722454589 to -1046.30709770440 decreasing step to 0.22696312E-02 mylbfgs> Energy and RMS force= -1046.307269 0.9135066651E-02 after 1613 steps, step: 0.22696E-02 mylbfgs> Energy and RMS force= -1046.307517 0.8346325991E-02 after 1614 steps, step: 0.18088E-01 mylbfgs> Energy and RMS force= -1046.307693 0.1213484546E-01 after 1615 steps, step: 0.11617E-01 mylbfgs> Energy and RMS force= -1046.307898 0.9234043453E-02 after 1616 steps, step: 0.12578E-01 mylbfgs> Energy and RMS force= -1046.308009 0.8454492164E-02 after 1617 steps, step: 0.26452E-02 mylbfgs> Energy and RMS force= -1046.308104 0.7349506490E-02 after 1618 steps, step: 0.31008E-02 mylbfgs> Energy and RMS force= -1046.308250 0.8254108444E-02 after 1619 steps, step: 0.51078E-02 mylbfgs> Energy and RMS force= -1046.308390 0.1452783492E-01 after 1620 steps, step: 0.14188E-01 mylbfgs> Energy and RMS force= -1046.308534 0.8327855659E-02 after 1621 steps, step: 0.94278E-02 mylbfgs> Energy and RMS force= -1046.308641 0.7242570235E-02 after 1622 steps, step: 0.85688E-02 mylbfgs> Energy and RMS force= -1046.308763 0.8699978909E-02 after 1623 steps, step: 0.99806E-02 mylbfgs> Energy and RMS force= -1046.308885 0.1564023696E-01 after 1624 steps, step: 0.14685E-01 mylbfgs> Energy and RMS force= -1046.309025 0.7426123148E-02 after 1625 steps, step: 0.23826E-02 mylbfgs> Energy and RMS force= -1046.309110 0.6466085599E-02 after 1626 steps, step: 0.27871E-02 mylbfgs> Energy and RMS force= -1046.309200 0.7756633766E-02 after 1627 steps, step: 0.30139E-02 mylbfgs> Energy and RMS force= -1046.309277 0.1711006803E-01 after 1628 steps, step: 0.96585E-02 mylbfgs> Energy and RMS force= -1046.309409 0.7365000921E-02 after 1629 steps, step: 0.56834E-02 mylbfgs> Energy and RMS force= -1046.309488 0.6290824221E-02 after 1630 steps, step: 0.70049E-02 mylbfgs> Energy and RMS force= -1046.309575 0.7360346527E-02 after 1631 steps, step: 0.79227E-02 mylbfgs> Energy and RMS force= -1046.309724 0.1043354128E-01 after 1632 steps, step: 0.10460E-01 mylbfgs> Energy and RMS force= -1046.309839 0.1333941584E-01 after 1633 steps, step: 0.15075E-01 mylbfgs> Energy and RMS force= -1046.309963 0.6302335351E-02 after 1634 steps, step: 0.34667E-02 mylbfgs> Energy and RMS force= -1046.310044 0.6760670428E-02 after 1635 steps, step: 0.41114E-02 mylbfgs> Energy and RMS force= -1046.310138 0.8292288513E-02 after 1636 steps, step: 0.32439E-02 mylbfgs> Energy and RMS force= -1046.310238 0.1634014056E-01 after 1637 steps, step: 0.11168E-01 mylbfgs> Energy and RMS force= -1046.310378 0.6887388696E-02 after 1638 steps, step: 0.83968E-02 mylbfgs> Energy and RMS force= -1046.310455 0.6325145940E-02 after 1639 steps, step: 0.81560E-02 mylbfgs> Energy and RMS force= -1046.310548 0.7729318743E-02 after 1640 steps, step: 0.10064E-01 mylbfgs> Energy and RMS force= -1046.310650 0.1556416504E-01 after 1641 steps, step: 0.14415E-01 mylbfgs> Energy and RMS force= -1046.310788 0.7964179117E-02 after 1642 steps, step: 0.51580E-02 mylbfgs> Energy and RMS force= -1046.310896 0.6358501388E-02 after 1643 steps, step: 0.32576E-02 mylbfgs> Energy and RMS force= -1046.310993 0.7913480305E-02 after 1644 steps, step: 0.41025E-02 mylbfgs> Energy and RMS force= -1046.311083 0.1488185464E-01 after 1645 steps, step: 0.87273E-02 mylbfgs> Energy and RMS force= -1046.311204 0.7509485827E-02 after 1646 steps, step: 0.55183E-02 mylbfgs> Energy and RMS force= -1046.311303 0.6207948836E-02 after 1647 steps, step: 0.80978E-02 mylbfgs> Energy and RMS force= -1046.311382 0.7167388364E-02 after 1648 steps, step: 0.80844E-02 mylbfgs> Energy and RMS force= -1046.311475 0.1387635436E-01 after 1649 steps, step: 0.12264E-01 mylbfgs> Energy and RMS force= -1046.311592 0.6873202347E-02 after 1650 steps, step: 0.51340E-02 mylbfgs> Energy and RMS force= -1046.311677 0.5899662897E-02 after 1651 steps, step: 0.25854E-02 mylbfgs> Energy and RMS force= -1046.311769 0.7617994886E-02 after 1652 steps, step: 0.33917E-02 mylbfgs> Energy and RMS force= -1046.311847 0.1487053811E-01 after 1653 steps, step: 0.80941E-02 mylbfgs> Energy and RMS force= -1046.311963 0.7842083069E-02 after 1654 steps, step: 0.53330E-02 mylbfgs> Energy and RMS force= -1046.312078 0.6755969831E-02 after 1655 steps, step: 0.90437E-02 mylbfgs> Energy and RMS force= -1046.312171 0.8002936289E-02 after 1656 steps, step: 0.92312E-02 mylbfgs> Energy and RMS force= -1046.312283 0.1559146517E-01 after 1657 steps, step: 0.15063E-01 mylbfgs> Energy and RMS force= -1046.312419 0.7283879413E-02 after 1658 steps, step: 0.76040E-02 mylbfgs> Energy and RMS force= -1046.312500 0.5933053912E-02 after 1659 steps, step: 0.19581E-02 mylbfgs> Energy and RMS force= -1046.312602 0.7986842657E-02 after 1660 steps, step: 0.34064E-02 mylbfgs> Energy and RMS force= -1046.312688 0.1416896712E-01 after 1661 steps, step: 0.84740E-02 mylbfgs> Energy and RMS force= -1046.312801 0.8237899920E-02 after 1662 steps, step: 0.48804E-02 mylbfgs> Energy and RMS force= -1046.312922 0.6224511297E-02 after 1663 steps, step: 0.94568E-02 mylbfgs> Energy and RMS force= -1046.312999 0.7291288344E-02 after 1664 steps, step: 0.70514E-02 mylbfgs> Energy and RMS force= -1046.313100 0.1403164207E-01 after 1665 steps, step: 0.14795E-01 mylbfgs> Energy and RMS force= -1046.313217 0.6904653605E-02 after 1666 steps, step: 0.47964E-02 mylbfgs> Energy and RMS force= -1046.313286 0.5766713283E-02 after 1667 steps, step: 0.19995E-02 mylbfgs> Energy and RMS force= -1046.313364 0.6904464442E-02 after 1668 steps, step: 0.34068E-02 mylbfgs> Energy and RMS force= -1046.313413 0.1305000035E-01 after 1669 steps, step: 0.70397E-02 mylbfgs> Energy and RMS force= -1046.313487 0.6150207900E-02 after 1670 steps, step: 0.24487E-02 mylbfgs> Energy and RMS force= -1046.313544 0.4907362131E-02 after 1671 steps, step: 0.46448E-02 mylbfgs> Energy and RMS force= -1046.313588 0.5662736505E-02 after 1672 steps, step: 0.43656E-02 mylbfgs> Energy and RMS force= -1046.313681 0.6795658490E-02 after 1673 steps, step: 0.67986E-02 mylbfgs> Energy and RMS force= -1046.313665 0.1911298753E-01 after 1674 steps, step: 0.14789E-01 mylbfgs> Energy and RMS force= -1046.313811 0.5004359871E-02 after 1675 steps, step: 0.43588E-02 mylbfgs> Energy and RMS force= -1046.313844 0.4263613058E-02 after 1676 steps, step: 0.14772E-02 mylbfgs> Energy and RMS force= -1046.313909 0.5873599100E-02 after 1677 steps, step: 0.27318E-02 mylbfgs> Energy and RMS force= -1046.313961 0.1183493625E-01 after 1678 steps, step: 0.59150E-02 mylbfgs> Energy and RMS force= -1046.314035 0.6141110134E-02 after 1679 steps, step: 0.50755E-02 mylbfgs> Energy and RMS force= -1046.314100 0.4958250510E-02 after 1680 steps, step: 0.70150E-02 mylbfgs> Energy and RMS force= -1046.314158 0.6174394341E-02 after 1681 steps, step: 0.61081E-02 mylbfgs> Energy and RMS force= -1046.314245 0.1032942417E-01 after 1682 steps, step: 0.10037E-01 mylbfgs> Energy and RMS force= -1046.314349 0.7531437402E-02 after 1683 steps, step: 0.85152E-02 mylbfgs> Energy and RMS force= -1046.314440 0.5877425915E-02 after 1684 steps, step: 0.33593E-02 mylbfgs> Energy and RMS force= -1046.314554 0.1010179276E-01 after 1685 steps, step: 0.72655E-02 mylbfgs> Energy and RMS force= -1046.314632 0.9326096156E-02 after 1686 steps, step: 0.49659E-02 mylbfgs> Energy and RMS force= -1046.314698 0.6861443992E-02 after 1687 steps, step: 0.38026E-02 mylbfgs> Energy and RMS force= -1046.314826 0.7485584125E-02 after 1688 steps, step: 0.14711E-01 mylbfgs> Energy and RMS force= -1046.314881 0.9481713141E-02 after 1689 steps, step: 0.59242E-02 mylbfgs> Energy and RMS force= -1046.314942 0.7560045911E-02 after 1690 steps, step: 0.29007E-02 mylbfgs> Energy and RMS force= -1046.315093 0.8059587324E-02 after 1691 steps, step: 0.10114E-01 mylbfgs> Energy and RMS force= -1046.315152 0.1036856307E-01 after 1692 steps, step: 0.56551E-02 mylbfgs> Energy and RMS force= -1046.315216 0.7682260980E-02 after 1693 steps, step: 0.27643E-02 mylbfgs> Energy and RMS force= -1046.315375 0.6039987892E-02 after 1694 steps, step: 0.12772E-01 mylbfgs> Energy and RMS force= -1046.315438 0.7614376139E-02 after 1695 steps, step: 0.67174E-02 mylbfgs> Energy and RMS force= -1046.315543 0.6593589798E-02 after 1696 steps, step: 0.10672E-01 mylbfgs> Energy and RMS force= -1046.315599 0.1626973792E-01 after 1697 steps, step: 0.13788E-01 mylbfgs> Energy and RMS force= -1046.315716 0.5816090468E-02 after 1698 steps, step: 0.18385E-02 mylbfgs> Energy and RMS force= -1046.315765 0.4903004245E-02 after 1699 steps, step: 0.16762E-02 mylbfgs> Energy and RMS force= -1046.315838 0.6285921411E-02 after 1700 steps, step: 0.39087E-02 mylbfgs> Energy and RMS force= -1046.315923 0.1226634449E-01 after 1701 steps, step: 0.95513E-02 mylbfgs> Energy and RMS force= -1046.316033 0.7338048436E-02 after 1702 steps, step: 0.93950E-02 mylbfgs> Energy and RMS force= -1046.316143 0.5891432867E-02 after 1703 steps, step: 0.10943E-01 mylbfgs> Energy and RMS force= -1046.316247 0.8977812613E-02 after 1704 steps, step: 0.11323E-01 mylbfgs> Energy and RMS force= -1046.316349 0.9994199220E-02 after 1705 steps, step: 0.11361E-01 mylbfgs> Energy and RMS force= -1046.316452 0.7157399401E-02 after 1706 steps, step: 0.36482E-02 mylbfgs> Energy and RMS force= -1046.316594 0.8000640359E-02 after 1707 steps, step: 0.64969E-02 mylbfgs> Energy and RMS force= -1046.316685 0.1023520434E-01 after 1708 steps, step: 0.68027E-02 mylbfgs> Energy and RMS force= -1046.316792 0.8452489744E-02 after 1709 steps, step: 0.77195E-02 mylbfgs> Energy and RMS force= -1046.316959 0.1286621986E-01 after 1710 steps, step: 0.23293E-01 mylbfgs> Energy and RMS force= -1046.317064 0.9851427119E-02 after 1711 steps, step: 0.95640E-02 mylbfgs> Energy and RMS force= -1046.317131 0.6901808031E-02 after 1712 steps, step: 0.10376E-02 mylbfgs> Energy and RMS force= -1046.317260 0.5640786846E-02 after 1713 steps, step: 0.49944E-02 mylbfgs> Energy and RMS force= -1046.317332 0.8857869511E-02 after 1714 steps, step: 0.81312E-02 mylbfgs> Energy and RMS force= -1046.317425 0.6719905159E-02 after 1715 steps, step: 0.98414E-02 mylbfgs> Energy and RMS force= -1046.317520 0.8423289152E-02 after 1716 steps, step: 0.11304E-01 mylbfgs> Energy and RMS force= -1046.317605 0.6929149730E-02 after 1717 steps, step: 0.93224E-02 mylbfgs> Energy and RMS force= -1046.317680 0.6384840659E-02 after 1718 steps, step: 0.35323E-02 mylbfgs> Energy and RMS force= -1046.317788 0.1016522326E-01 after 1719 steps, step: 0.78904E-02 mylbfgs> Energy and RMS force= -1046.317873 0.8563230257E-02 after 1720 steps, step: 0.69776E-02 mylbfgs> Energy and RMS force= -1046.317937 0.6379826220E-02 after 1721 steps, step: 0.32531E-02 mylbfgs> Energy and RMS force= -1046.318048 0.6007601172E-02 after 1722 steps, step: 0.11082E-01 mylbfgs> Energy and RMS force= -1046.318097 0.1135315605E-01 after 1723 steps, step: 0.94479E-02 mylbfgs> Energy and RMS force= -1046.318163 0.6573129327E-02 after 1724 steps, step: 0.30820E-02 mylbfgs> Energy and RMS force= -1046.318247 0.5130322847E-02 after 1725 steps, step: 0.61535E-02 mylbfgs> Energy and RMS force= -1046.318299 0.5708710057E-02 after 1726 steps, step: 0.40941E-02 mylbfgs> Energy and RMS force= -1046.318369 0.1517834566E-01 after 1727 steps, step: 0.12252E-01 mylbfgs> Energy and RMS force= -1046.318482 0.5849425514E-02 after 1728 steps, step: 0.48350E-02 mylbfgs> Energy and RMS force= -1046.318542 0.5097321742E-02 after 1729 steps, step: 0.21205E-02 mylbfgs> Energy and RMS force= -1046.318632 0.6775737217E-02 after 1730 steps, step: 0.61932E-02 mylbfgs> Energy and RMS force= -1046.318698 0.1457635557E-01 after 1731 steps, step: 0.11074E-01 mylbfgs> Energy and RMS force= -1046.318804 0.7427945324E-02 after 1732 steps, step: 0.57734E-02 mylbfgs> Energy and RMS force= -1046.318895 0.5600835163E-02 after 1733 steps, step: 0.74306E-02 mylbfgs> Energy and RMS force= -1046.318964 0.6522865277E-02 after 1734 steps, step: 0.65667E-02 mylbfgs> Energy and RMS force= -1046.319065 0.1023743305E-01 after 1735 steps, step: 0.11472E-01 mylbfgs> Energy and RMS force= -1046.319158 0.7598962854E-02 after 1736 steps, step: 0.12289E-01 mylbfgs> Energy and RMS force= -1046.319222 0.4980908307E-02 after 1737 steps, step: 0.15392E-02 mylbfgs> Energy and RMS force= -1046.319297 0.6178587658E-02 after 1738 steps, step: 0.27963E-02 mylbfgs> Energy and RMS force= -1046.319354 0.8501438791E-02 after 1739 steps, step: 0.55469E-02 mylbfgs> Energy and RMS force= -1046.319432 0.6477013946E-02 after 1740 steps, step: 0.74843E-02 mylbfgs> Energy and RMS force= -1046.319506 0.1078270636E-01 after 1741 steps, step: 0.13036E-01 mylbfgs> Energy and RMS force= -1046.319573 0.5792221746E-02 after 1742 steps, step: 0.54611E-02 mylbfgs> Energy and RMS force= -1046.319610 0.5173952189E-02 after 1743 steps, step: 0.10959E-02 mylbfgs> Energy and RMS force= -1046.319701 0.7126154572E-02 after 1744 steps, step: 0.55586E-02 mylbfgs> Energy and RMS force= -1046.319722 0.1317962693E-01 after 1745 steps, step: 0.93672E-02 mylbfgs> Energy and RMS force= -1046.319790 0.5539610843E-02 after 1746 steps, step: 0.10298E-02 mylbfgs> Energy and RMS force= -1046.319835 0.4213442809E-02 after 1747 steps, step: 0.26174E-02 mylbfgs> Energy and RMS force= -1046.319893 0.5622186191E-02 after 1748 steps, step: 0.61317E-02 mylbfgs> Energy and RMS force= -1046.319971 0.6123607924E-02 after 1749 steps, step: 0.75484E-02 mylbfgs> Energy and RMS force= -1046.319921 0.2246242841E-01 after 1750 steps, step: 0.19017E-01 mylbfgs> Energy and RMS force= -1046.320101 0.4980284557E-02 after 1751 steps, step: 0.36037E-02 mylbfgs> Energy and RMS force= -1046.320134 0.3832507691E-02 after 1752 steps, step: 0.11776E-02 mylbfgs> Energy and RMS force= -1046.320199 0.5040826834E-02 after 1753 steps, step: 0.40138E-02 mylbfgs> Energy and RMS force= -1046.320259 0.7853755757E-02 after 1754 steps, step: 0.57398E-02 mylbfgs> Energy and RMS force= -1046.320331 0.5166880426E-02 after 1755 steps, step: 0.96908E-02 mylbfgs> Energy and RMS force= -1046.320382 0.4350059363E-02 after 1756 steps, step: 0.47118E-02 mylbfgs> Energy and RMS force= -1046.320438 0.6260798577E-02 after 1757 steps, step: 0.54262E-02 mylbfgs> Energy and RMS force= -1046.320485 0.6061176049E-02 after 1758 steps, step: 0.37637E-02 mylbfgs> Energy and RMS force= -1046.320543 0.5360390751E-02 after 1759 steps, step: 0.38690E-02 mylbfgs> Energy and RMS force= -1046.320607 0.8675157127E-02 after 1760 steps, step: 0.77005E-02 mylbfgs> Energy and RMS force= -1046.320659 0.5990048036E-02 after 1761 steps, step: 0.47455E-02 mylbfgs> Energy and RMS force= -1046.320696 0.5046143108E-02 after 1762 steps, step: 0.23093E-02 mylbfgs> Energy and RMS force= -1046.320778 0.5936690208E-02 after 1763 steps, step: 0.91483E-02 mylbfgs> Energy and RMS force= -1046.320814 0.9820230917E-02 after 1764 steps, step: 0.66781E-02 mylbfgs> Energy and RMS force= -1046.320863 0.5908091800E-02 after 1765 steps, step: 0.26496E-02 mylbfgs> Energy and RMS force= -1046.320930 0.4558948442E-02 after 1766 steps, step: 0.49044E-02 mylbfgs> Energy and RMS force= -1046.320970 0.5305035599E-02 after 1767 steps, step: 0.37742E-02 mylbfgs> Energy and RMS force= -1046.321032 0.1166295779E-01 after 1768 steps, step: 0.10268E-01 mylbfgs> Energy and RMS force= -1046.321109 0.5244571726E-02 after 1769 steps, step: 0.56079E-02 mylbfgs> Energy and RMS force= -1046.321151 0.4280006586E-02 after 1770 steps, step: 0.30656E-02 mylbfgs> Energy and RMS force= -1046.321214 0.5665375874E-02 after 1771 steps, step: 0.43264E-02 mylbfgs> Energy and RMS force= -1046.321244 0.1087211928E-01 after 1772 steps, step: 0.89127E-02 mylbfgs> Energy and RMS force= -1046.321296 0.5196111515E-02 after 1773 steps, step: 0.18245E-02 mylbfgs> Energy and RMS force= -1046.321338 0.3714022872E-02 after 1774 steps, step: 0.30823E-02 mylbfgs> Energy and RMS force= -1046.321366 0.4326593156E-02 after 1775 steps, step: 0.39808E-02 mylbfgs> Energy and RMS force= -1046.321423 0.5099295811E-02 after 1776 steps, step: 0.51369E-02 mylbfgs> Energy and RMS force= -1046.321381 0.1757942468E-01 after 1777 steps, step: 0.13120E-01 mylbfgs> Energy and RMS force= -1046.321495 0.3694955963E-02 after 1778 steps, step: 0.32814E-02 mylbfgs> Energy and RMS force= -1046.321511 0.2988686954E-02 after 1779 steps, step: 0.27502E-02 mylbfgs> Energy and RMS force= -1046.321550 0.4196036099E-02 after 1780 steps, step: 0.32495E-02 mylbfgs> Energy and RMS force= -1046.321592 0.6578276304E-02 after 1781 steps, step: 0.37669E-02 mylbfgs> Energy and RMS force= -1046.321647 0.5149041025E-02 after 1782 steps, step: 0.70964E-02 mylbfgs> Energy and RMS force= -1046.321699 0.4442608676E-02 after 1783 steps, step: 0.13065E-01 mylbfgs> Energy and RMS force= -1046.321744 0.7271345782E-02 after 1784 steps, step: 0.86528E-02 mylbfgs> Energy and RMS force= -1046.321783 0.5075793014E-02 after 1785 steps, step: 0.32962E-02 mylbfgs> Energy and RMS force= -1046.321821 0.4524894430E-02 after 1786 steps, step: 0.32697E-02 mylbfgs> Energy and RMS force= -1046.321875 0.5314778086E-02 after 1787 steps, step: 0.34843E-02 mylbfgs> Energy and RMS force= -1046.321901 0.9680242147E-02 after 1788 steps, step: 0.55081E-02 mylbfgs> Energy and RMS force= -1046.321945 0.4472116597E-02 after 1789 steps, step: 0.55320E-02 mylbfgs> Energy and RMS force= -1046.321977 0.3500052752E-02 after 1790 steps, step: 0.37287E-02 mylbfgs> Energy and RMS force= -1046.322004 0.3924821537E-02 after 1791 steps, step: 0.46800E-02 mylbfgs> Energy and RMS force= -1046.322043 0.5077557212E-02 after 1792 steps, step: 0.49422E-02 mylbfgs> Energy and RMS force= -1046.322065 0.7531676556E-02 after 1793 steps, step: 0.83796E-02 mylbfgs> Energy and RMS force= -1046.322099 0.2943417848E-02 after 1794 steps, step: 0.16365E-02 mylbfgs> Energy and RMS force= -1046.322116 0.3032943900E-02 after 1795 steps, step: 0.20331E-02 mylbfgs> Energy and RMS force= -1046.322139 0.3832958693E-02 after 1796 steps, step: 0.16019E-02 mylbfgs> Energy and RMS force= -1046.322156 0.9248055967E-02 after 1797 steps, step: 0.42626E-02 mylbfgs> Energy and RMS force= -1046.322193 0.3496898556E-02 after 1798 steps, step: 0.32482E-02 mylbfgs> Energy and RMS force= -1046.322211 0.2790352111E-02 after 1799 steps, step: 0.34572E-02 mylbfgs> Energy and RMS force= -1046.322232 0.3462756186E-02 after 1800 steps, step: 0.42557E-02 mylbfgs> Energy and RMS force= -1046.322263 0.4832229786E-02 after 1801 steps, step: 0.49479E-02 mylbfgs> Energy and RMS force= -1046.322293 0.5797427395E-02 after 1802 steps, step: 0.74398E-02 mylbfgs> Energy and RMS force= -1046.322322 0.3198966742E-02 after 1803 steps, step: 0.18215E-02 mylbfgs> Energy and RMS force= -1046.322348 0.3796368297E-02 after 1804 steps, step: 0.23285E-02 mylbfgs> Energy and RMS force= -1046.322376 0.4580405147E-02 after 1805 steps, step: 0.17934E-02 mylbfgs> Energy and RMS force= -1046.322411 0.8786478205E-02 after 1806 steps, step: 0.65316E-02 mylbfgs> Energy and RMS force= -1046.322457 0.3837442407E-02 after 1807 steps, step: 0.47281E-02 mylbfgs> Energy and RMS force= -1046.322484 0.3698381316E-02 after 1808 steps, step: 0.45214E-02 mylbfgs> Energy and RMS force= -1046.322516 0.4559548626E-02 after 1809 steps, step: 0.58480E-02 mylbfgs> Energy and RMS force= -1046.322549 0.9534997242E-02 after 1810 steps, step: 0.79021E-02 mylbfgs> Energy and RMS force= -1046.322598 0.4513303321E-02 after 1811 steps, step: 0.30789E-02 mylbfgs> Energy and RMS force= -1046.322633 0.3528780386E-02 after 1812 steps, step: 0.26109E-02 mylbfgs> Energy and RMS force= -1046.322662 0.4179273899E-02 after 1813 steps, step: 0.29870E-02 mylbfgs> Energy and RMS force= -1046.322694 0.7375500490E-02 after 1814 steps, step: 0.55347E-02 mylbfgs> Energy and RMS force= -1046.322732 0.3806587824E-02 after 1815 steps, step: 0.40495E-02 mylbfgs> Energy and RMS force= -1046.322755 0.2963412923E-02 after 1816 steps, step: 0.35900E-02 mylbfgs> Energy and RMS force= -1046.322781 0.3980400859E-02 after 1817 steps, step: 0.47533E-02 mylbfgs> Energy and RMS force= -1046.322800 0.5893168039E-02 after 1818 steps, step: 0.48643E-02 mylbfgs> Energy and RMS force= -1046.322823 0.3613387265E-02 after 1819 steps, step: 0.17343E-02 mylbfgs> Energy and RMS force= -1046.322851 0.3101240734E-02 after 1820 steps, step: 0.22828E-02 mylbfgs> Energy and RMS force= -1046.322868 0.3689902670E-02 after 1821 steps, step: 0.19202E-02 mylbfgs> Energy and RMS force= -1046.322901 0.4900584543E-02 after 1822 steps, step: 0.59321E-02 mylbfgs> Energy and RMS force= -1046.322928 0.4908573905E-02 after 1823 steps, step: 0.40988E-02 mylbfgs> Energy and RMS force= -1046.322951 0.3462154362E-02 after 1824 steps, step: 0.18534E-02 mylbfgs> Energy and RMS force= -1046.322978 0.3516961259E-02 after 1825 steps, step: 0.31617E-02 mylbfgs> Energy and RMS force= -1046.323000 0.4811400245E-02 after 1826 steps, step: 0.28470E-02 mylbfgs> Energy and RMS force= -1046.323031 0.3958005489E-02 after 1827 steps, step: 0.39188E-02 mylbfgs> Energy and RMS force= -1046.323067 0.4525900835E-02 after 1828 steps, step: 0.55368E-02 mylbfgs> Energy and RMS force= -1046.323095 0.5214279665E-02 after 1829 steps, step: 0.48436E-02 mylbfgs> Energy and RMS force= -1046.323119 0.3684436726E-02 after 1830 steps, step: 0.13593E-02 mylbfgs> Energy and RMS force= -1046.323151 0.3433751848E-02 after 1831 steps, step: 0.29330E-02 mylbfgs> Energy and RMS force= -1046.323176 0.4963059742E-02 after 1832 steps, step: 0.36834E-02 mylbfgs> Energy and RMS force= -1046.323208 0.3917481174E-02 after 1833 steps, step: 0.45639E-02 mylbfgs> Energy and RMS force= -1046.323235 0.3870775807E-02 after 1834 steps, step: 0.43091E-02 mylbfgs> Energy and RMS force= -1046.323259 0.3883221858E-02 after 1835 steps, step: 0.34104E-02 mylbfgs> Energy and RMS force= -1046.323278 0.3296327157E-02 after 1836 steps, step: 0.13805E-02 mylbfgs> Energy and RMS force= -1046.323302 0.3259006043E-02 after 1837 steps, step: 0.17274E-02 mylbfgs> Energy and RMS force= -1046.323325 0.4619852172E-02 after 1838 steps, step: 0.36501E-02 mylbfgs> Energy and RMS force= -1046.323351 0.3558377115E-02 after 1839 steps, step: 0.44198E-02 mylbfgs> Energy and RMS force= -1046.323376 0.3475180737E-02 after 1840 steps, step: 0.40632E-02 mylbfgs> Energy and RMS force= -1046.323401 0.4152218828E-02 after 1841 steps, step: 0.44555E-02 mylbfgs> Energy and RMS force= -1046.323426 0.3900738641E-02 after 1842 steps, step: 0.35053E-02 mylbfgs> Energy and RMS force= -1046.323453 0.3546894920E-02 after 1843 steps, step: 0.21672E-02 mylbfgs> Energy and RMS force= -1046.323478 0.4040392011E-02 after 1844 steps, step: 0.22818E-02 mylbfgs> Energy and RMS force= -1046.323501 0.3892647840E-02 after 1845 steps, step: 0.31254E-02 mylbfgs> Energy and RMS force= -1046.323525 0.3398406585E-02 after 1846 steps, step: 0.30813E-02 mylbfgs> Energy and RMS force= -1046.323548 0.3906464896E-02 after 1847 steps, step: 0.46048E-02 mylbfgs> Energy and RMS force= -1046.323569 0.3615443862E-02 after 1848 steps, step: 0.38365E-02 mylbfgs> Energy and RMS force= -1046.323590 0.3255290598E-02 after 1849 steps, step: 0.24525E-02 mylbfgs> Energy and RMS force= -1046.323614 0.4326031858E-02 after 1850 steps, step: 0.28046E-02 mylbfgs> Energy and RMS force= -1046.323635 0.3838097677E-02 after 1851 steps, step: 0.26891E-02 mylbfgs> Energy and RMS force= -1046.323655 0.3310725727E-02 after 1852 steps, step: 0.15336E-02 mylbfgs> Energy and RMS force= -1046.323684 0.4157612124E-02 after 1853 steps, step: 0.38680E-02 mylbfgs> Energy and RMS force= -1046.323703 0.5399684958E-02 after 1854 steps, step: 0.45066E-02 mylbfgs> Energy and RMS force= -1046.323724 0.3546709053E-02 after 1855 steps, step: 0.22705E-02 mylbfgs> Energy and RMS force= -1046.323755 0.3128729520E-02 after 1856 steps, step: 0.43974E-02 mylbfgs> Energy and RMS force= -1046.323774 0.3692140160E-02 after 1857 steps, step: 0.33530E-02 mylbfgs> Energy and RMS force= -1046.323804 0.4011664075E-02 after 1858 steps, step: 0.72147E-02 mylbfgs> Energy and RMS force= -1046.323824 0.4223113795E-02 after 1859 steps, step: 0.22088E-02 mylbfgs> Energy and RMS force= -1046.323841 0.3169031268E-02 after 1860 steps, step: 0.10593E-02 mylbfgs> Energy and RMS force= -1046.323863 0.3054050213E-02 after 1861 steps, step: 0.23788E-02 mylbfgs> Energy and RMS force= -1046.323881 0.4459871458E-02 after 1862 steps, step: 0.30521E-02 mylbfgs> Energy and RMS force= -1046.323902 0.3196731057E-02 after 1863 steps, step: 0.31716E-02 mylbfgs> Energy and RMS force= -1046.323923 0.3133358708E-02 after 1864 steps, step: 0.42401E-02 mylbfgs> Energy and RMS force= -1046.323937 0.3733366921E-02 after 1865 steps, step: 0.22756E-02 mylbfgs> Energy and RMS force= -1046.323950 0.2782543509E-02 after 1866 steps, step: 0.77976E-03 mylbfgs> Energy and RMS force= -1046.323973 0.2903614585E-02 after 1867 steps, step: 0.20534E-02 mylbfgs> Energy and RMS force= -1046.323985 0.4256359309E-02 after 1868 steps, step: 0.23824E-02 mylbfgs> Energy and RMS force= -1046.324000 0.3067671261E-02 after 1869 steps, step: 0.16203E-02 mylbfgs> Energy and RMS force= -1046.324025 0.2838831342E-02 after 1870 steps, step: 0.53715E-02 mylbfgs> Energy and RMS force= -1046.324038 0.4010628446E-02 after 1871 steps, step: 0.27624E-02 mylbfgs> Energy and RMS force= -1046.324056 0.3251886832E-02 after 1872 steps, step: 0.19265E-02 mylbfgs> Energy and RMS force= -1046.324081 0.4609037618E-02 after 1873 steps, step: 0.55281E-02 mylbfgs> Energy and RMS force= -1046.324096 0.4034407200E-02 after 1874 steps, step: 0.26883E-02 mylbfgs> Energy and RMS force= -1046.324107 0.2482220135E-02 after 1875 steps, step: 0.16431E-02 mylbfgs> Energy and RMS force= -1046.324121 0.2068070994E-02 after 1876 steps, step: 0.16531E-02 mylbfgs> Energy and RMS force= -1046.324132 0.2573367542E-02 after 1877 steps, step: 0.18586E-02 mylbfgs> Energy and RMS force= -1046.324142 0.4923581587E-02 after 1878 steps, step: 0.43996E-02 mylbfgs> Energy and RMS force= -1046.324156 0.2125316275E-02 after 1879 steps, step: 0.28289E-02 mylbfgs> Energy and RMS force= -1046.324163 0.2042964453E-02 after 1880 steps, step: 0.14966E-02 mylbfgs> Energy and RMS force= -1046.324174 0.2466512056E-02 after 1881 steps, step: 0.14300E-02 mylbfgs> Energy and RMS force= -1046.324183 0.5156875377E-02 after 1882 steps, step: 0.25201E-02 mylbfgs> Energy and RMS force= -1046.324197 0.2331019432E-02 after 1883 steps, step: 0.11212E-02 mylbfgs> Energy and RMS force= -1046.324206 0.1899242579E-02 after 1884 steps, step: 0.28669E-02 mylbfgs> Energy and RMS force= -1046.324214 0.2374519245E-02 after 1885 steps, step: 0.14747E-02 mylbfgs> Energy and RMS force= -1046.324226 0.3978524234E-02 after 1886 steps, step: 0.36203E-02 mylbfgs> Energy and RMS force= -1046.324239 0.2439096459E-02 after 1887 steps, step: 0.22797E-02 mylbfgs> Energy and RMS force= -1046.324250 0.1983760791E-02 after 1888 steps, step: 0.17500E-02 mylbfgs> Energy and RMS force= -1046.324261 0.3044532392E-02 after 1889 steps, step: 0.22829E-02 mylbfgs> Energy and RMS force= -1046.324271 0.3030540670E-02 after 1890 steps, step: 0.17262E-02 mylbfgs> Energy and RMS force= -1046.324281 0.2389086813E-02 after 1891 steps, step: 0.11730E-02 mylbfgs> Energy and RMS force= -1046.324296 0.3120978260E-02 after 1892 steps, step: 0.48137E-02 mylbfgs> Energy and RMS force= -1046.324305 0.3169103559E-02 after 1893 steps, step: 0.25245E-02 mylbfgs> Energy and RMS force= -1046.324313 0.2505287330E-02 after 1894 steps, step: 0.11022E-02 mylbfgs> Energy and RMS force= -1046.324330 0.2615082835E-02 after 1895 steps, step: 0.29412E-02 mylbfgs> Energy and RMS force= -1046.324338 0.3399750986E-02 after 1896 steps, step: 0.20807E-02 mylbfgs> Energy and RMS force= -1046.324346 0.2631139767E-02 after 1897 steps, step: 0.79914E-03 mylbfgs> Energy and RMS force= -1046.324363 0.2528738060E-02 after 1898 steps, step: 0.35386E-02 mylbfgs> Energy and RMS force= -1046.324369 0.3637432326E-02 after 1899 steps, step: 0.23601E-02 mylbfgs> Energy and RMS force= -1046.324376 0.2751999366E-02 after 1900 steps, step: 0.79855E-03 mylbfgs> Energy and RMS force= -1046.324391 0.2440914612E-02 after 1901 steps, step: 0.26347E-02 mylbfgs> Energy and RMS force= -1046.324398 0.2642885129E-02 after 1902 steps, step: 0.12624E-02 mylbfgs> Energy and RMS force= -1046.324412 0.2382608065E-02 after 1903 steps, step: 0.30656E-02 mylbfgs> Energy and RMS force= -1046.324420 0.3964523153E-02 after 1904 steps, step: 0.25663E-02 mylbfgs> Energy and RMS force= -1046.324428 0.2315679581E-02 after 1905 steps, step: 0.66283E-03 mylbfgs> Energy and RMS force= -1046.324434 0.2121067799E-02 after 1906 steps, step: 0.76699E-03 mylbfgs> Energy and RMS force= -1046.324438 0.2282661109E-02 after 1907 steps, step: 0.90138E-03 mylbfgs> Energy and RMS force= -1046.324445 0.3410448869E-02 after 1908 steps, step: 0.24412E-02 mylbfgs> Energy and RMS force= -1046.324451 0.2408821825E-02 after 1909 steps, step: 0.10671E-02 mylbfgs> Energy and RMS force= -1046.324452 0.2637555999E-02 after 1910 steps, step: 0.69160E-03 mylbfgs> Energy and RMS force= -1046.324455 0.2727859010E-02 after 1911 steps, step: 0.43003E-03 mylbfgs> Energy and RMS force= -1046.324459 0.2898106843E-02 after 1912 steps, step: 0.11508E-02 mylbfgs> Energy and RMS force= -1046.324462 0.3068028229E-02 after 1913 steps, step: 0.11911E-02 mylbfgs> Energy and RMS force= -1046.324467 0.2885402655E-02 after 1914 steps, step: 0.13050E-02 mylbfgs> Energy and RMS force= -1046.324473 0.2926397698E-02 after 1915 steps, step: 0.18535E-02 mylbfgs> Energy and RMS force= -1046.324479 0.2199000702E-02 after 1916 steps, step: 0.13201E-02 mylbfgs> Energy and RMS force= -1046.324486 0.2103891428E-02 after 1917 steps, step: 0.11132E-02 mylbfgs> Energy and RMS force= -1046.324493 0.2808869820E-02 after 1918 steps, step: 0.16485E-02 mylbfgs> Energy and RMS force= -1046.324501 0.2097102347E-02 after 1919 steps, step: 0.16385E-02 mylbfgs> Energy and RMS force= -1046.324508 0.1933689073E-02 after 1920 steps, step: 0.12607E-02 mylbfgs> Energy and RMS force= -1046.324515 0.2310586460E-02 after 1921 steps, step: 0.16180E-02 mylbfgs> Energy and RMS force= -1046.324520 0.2413187965E-02 after 1922 steps, step: 0.17232E-02 mylbfgs> Energy and RMS force= -1046.324526 0.1815841034E-02 after 1923 steps, step: 0.98149E-03 mylbfgs> Energy and RMS force= -1046.324534 0.1913852994E-02 after 1924 steps, step: 0.17639E-02 mylbfgs> Energy and RMS force= -1046.324539 0.2499274556E-02 after 1925 steps, step: 0.17910E-02 mylbfgs> Energy and RMS force= -1046.324546 0.1933811927E-02 after 1926 steps, step: 0.12298E-02 mylbfgs> Energy and RMS force= -1046.324555 0.2266584064E-02 after 1927 steps, step: 0.28382E-02 mylbfgs> Energy and RMS force= -1046.324560 0.2589280036E-02 after 1928 steps, step: 0.18591E-02 mylbfgs> Energy and RMS force= -1046.324565 0.1809439660E-02 after 1929 steps, step: 0.39082E-03 mylbfgs> Energy and RMS force= -1046.324574 0.1509873105E-02 after 1930 steps, step: 0.18431E-02 mylbfgs> Energy and RMS force= -1046.324578 0.1951575442E-02 after 1931 steps, step: 0.13476E-02 mylbfgs> Energy and RMS force= -1046.324585 0.1655267926E-02 after 1932 steps, step: 0.21479E-02 mylbfgs> Energy and RMS force= -1046.324590 0.3339867598E-02 after 1933 steps, step: 0.35191E-02 mylbfgs> Energy and RMS force= -1046.324597 0.1469230714E-02 after 1934 steps, step: 0.69828E-03 mylbfgs> Energy and RMS force= -1046.324601 0.1288754641E-02 after 1935 steps, step: 0.91274E-03 mylbfgs> Energy and RMS force= -1046.324605 0.1492096508E-02 after 1936 steps, step: 0.94957E-03 mylbfgs> Energy and RMS force= -1046.324609 0.3587162026E-02 after 1937 steps, step: 0.21410E-02 mylbfgs> Energy and RMS force= -1046.324615 0.1544180412E-02 after 1938 steps, step: 0.80856E-03 mylbfgs> Energy and RMS force= -1046.324619 0.1213443794E-02 after 1939 steps, step: 0.10188E-02 mylbfgs> Energy and RMS force= -1046.324623 0.1470944552E-02 after 1940 steps, step: 0.11431E-02 mylbfgs> Energy and RMS force= -1046.324628 0.2230336468E-02 after 1941 steps, step: 0.16594E-02 mylbfgs> Energy and RMS force= -1046.324633 0.1707194774E-02 after 1942 steps, step: 0.21532E-02 mylbfgs> Energy and RMS force= -1046.324637 0.1236432910E-02 after 1943 steps, step: 0.63121E-03 mylbfgs> Energy and RMS force= -1046.324642 0.1535962080E-02 after 1944 steps, step: 0.77275E-03 mylbfgs> Energy and RMS force= -1046.324645 0.1964257788E-02 after 1945 steps, step: 0.97319E-03 mylbfgs> Energy and RMS force= -1046.324650 0.1615263838E-02 after 1946 steps, step: 0.13099E-02 mylbfgs> Energy and RMS force= -1046.324655 0.2804022120E-02 after 1947 steps, step: 0.27394E-02 mylbfgs> Energy and RMS force= -1046.324659 0.1582269458E-02 after 1948 steps, step: 0.92556E-03 mylbfgs> Energy and RMS force= -1046.324661 0.1470333656E-02 after 1949 steps, step: 0.22815E-03 mylbfgs> Energy and RMS force= -1046.324665 0.1835394948E-02 after 1950 steps, step: 0.85278E-03 mylbfgs> Energy and RMS force= -1046.324666 0.2658292269E-02 after 1951 steps, step: 0.12833E-02 mylbfgs> Energy and RMS force= -1046.324668 0.1904331582E-02 after 1952 steps, step: 0.30586E-03 mylbfgs> Energy and RMS force= -1046.324669 0.2065224519E-02 after 1953 steps, step: 0.58931E-03 mylbfgs> Energy and RMS force= -1046.324670 0.1981509473E-02 after 1954 steps, step: 0.22680E-03 mylbfgs> Energy and RMS force= -1046.324673 0.2137864518E-02 after 1955 steps, step: 0.65239E-03 mylbfgs> Energy and RMS force= -1046.324676 0.2283149468E-02 after 1956 steps, step: 0.91163E-03 mylbfgs> Energy and RMS force= -1046.324680 0.3072391305E-02 after 1957 steps, step: 0.22151E-02 mylbfgs> Energy and RMS force= -1046.324685 0.1897017643E-02 after 1958 steps, step: 0.12724E-02 mylbfgs> Energy and RMS force= -1046.324690 0.1597429471E-02 after 1959 steps, step: 0.11781E-02 mylbfgs> Energy and RMS force= -1046.324694 0.1679513045E-02 after 1960 steps, step: 0.15077E-02 mylbfgs> Energy and RMS force= -1046.324698 0.2731537704E-02 after 1961 steps, step: 0.23390E-02 mylbfgs> Energy and RMS force= -1046.324703 0.1368686443E-02 after 1962 steps, step: 0.94785E-03 mylbfgs> Energy and RMS force= -1046.324706 0.1151794631E-02 after 1963 steps, step: 0.62568E-03 mylbfgs> Energy and RMS force= -1046.324709 0.1396923444E-02 after 1964 steps, step: 0.79884E-03 mylbfgs> Energy and RMS force= -1046.324712 0.2481159724E-02 after 1965 steps, step: 0.14366E-02 mylbfgs> Energy and RMS force= -1046.324716 0.1281057984E-02 after 1966 steps, step: 0.79440E-03 mylbfgs> Energy and RMS force= -1046.324719 0.1068585336E-02 after 1967 steps, step: 0.80916E-03 mylbfgs> Energy and RMS force= -1046.324722 0.1338049180E-02 after 1968 steps, step: 0.99351E-03 mylbfgs> Energy and RMS force= -1046.324726 0.2301169987E-02 after 1969 steps, step: 0.15463E-02 mylbfgs> Energy and RMS force= -1046.324730 0.1335251150E-02 after 1970 steps, step: 0.12825E-02 mylbfgs> Energy and RMS force= -1046.324733 0.1098218550E-02 after 1971 steps, step: 0.73866E-03 mylbfgs> Energy and RMS force= -1046.324737 0.1540676000E-02 after 1972 steps, step: 0.11342E-02 mylbfgs> Energy and RMS force= -1046.324740 0.2095188671E-02 after 1973 steps, step: 0.15411E-02 mylbfgs> Energy and RMS force= -1046.324744 0.1352180024E-02 after 1974 steps, step: 0.77997E-03 mylbfgs> Energy and RMS force= -1046.324748 0.1178384730E-02 after 1975 steps, step: 0.15394E-02 mylbfgs> Energy and RMS force= -1046.324751 0.1477839357E-02 after 1976 steps, step: 0.10259E-02 mylbfgs> Energy and RMS force= -1046.324754 0.1270547138E-02 after 1977 steps, step: 0.14416E-02 mylbfgs> Energy and RMS force= -1046.324757 0.2222205890E-02 after 1978 steps, step: 0.20214E-02 mylbfgs> Energy and RMS force= -1046.324761 0.1062490780E-02 after 1979 steps, step: 0.80758E-03 mylbfgs> Energy and RMS force= -1046.324763 0.9928385353E-03 after 1980 steps, step: 0.52253E-03 mylbfgs> Energy and RMS force= -1046.324766 0.1264341343E-02 after 1981 steps, step: 0.97256E-03 mylbfgs> Energy and RMS force= -1046.324767 0.2635272484E-02 after 1982 steps, step: 0.17907E-02 mylbfgs> Energy and RMS force= -1046.324770 0.1044910325E-02 after 1983 steps, step: 0.41627E-03 mylbfgs> Energy and RMS force= -1046.324772 0.8388208282E-03 after 1984 steps, step: 0.70953E-03 mylbfgs> Energy and RMS force= -1046.324774 0.1072025017E-02 after 1985 steps, step: 0.93622E-03 mylbfgs> Energy and RMS force= -1046.324777 0.1253259245E-02 after 1986 steps, step: 0.12970E-02 mylbfgs> Energy and RMS force= -1046.324776 0.3946000245E-02 after 1987 steps, step: 0.25759E-02 mylbfgs> Energy and RMS force= -1046.324782 0.9651297218E-03 after 1988 steps, step: 0.66051E-03 mylbfgs> Energy and RMS force= -1046.324784 0.7988836191E-03 after 1989 steps, step: 0.22911E-03 mylbfgs> Energy and RMS force= -1046.324785 0.1705670428E-02 after 1990 steps, step: 0.73283E-03 mylbfgs> Energy and RMS force= -1046.324787 0.2100468122E-02 after 1991 steps, step: 0.12314E-02 mylbfgs> Energy and RMS force= -1046.324790 0.1207411368E-02 after 1992 steps, step: 0.57534E-03 mylbfgs> Energy and RMS force= -1046.324793 0.9938796819E-03 after 1993 steps, step: 0.14230E-02 mylbfgs> Energy and RMS force= -1046.324796 0.1278235058E-02 after 1994 steps, step: 0.14875E-02 mylbfgs> Energy and RMS force= -1046.324798 0.2767689577E-02 after 1995 steps, step: 0.24113E-02 mylbfgs> Energy and RMS force= -1046.324802 0.1211057900E-02 after 1996 steps, step: 0.70618E-03 mylbfgs> Energy and RMS force= -1046.324805 0.9692610709E-03 after 1997 steps, step: 0.54801E-03 mylbfgs> Energy and RMS force= -1046.324807 0.1182275236E-02 after 1998 steps, step: 0.78332E-03 mylbfgs> Energy and RMS force= -1046.324810 0.1732004746E-02 after 1999 steps, step: 0.13441E-02 mylbfgs> Energy and RMS force= -1046.324814 0.1145848508E-02 after 2000 steps, step: 0.16590E-02 mylbfgs> Energy and RMS force= -1046.324816 0.8553696574E-03 after 2001 steps, step: 0.61687E-03 mylbfgs> Energy and RMS force= -1046.324818 0.1223040094E-02 after 2002 steps, step: 0.11670E-02 mylbfgs> Energy and RMS force= -1046.324820 0.1635298725E-02 after 2003 steps, step: 0.97673E-03 mylbfgs> Energy and RMS force= -1046.324823 0.1187138956E-02 after 2004 steps, step: 0.77485E-03 mylbfgs> Energy and RMS force= -1046.324826 0.1318138654E-02 after 2005 steps, step: 0.14464E-02 mylbfgs> Energy and RMS force= -1046.324828 0.1449800382E-02 after 2006 steps, step: 0.90486E-03 mylbfgs> Energy and RMS force= -1046.324830 0.1281890594E-02 after 2007 steps, step: 0.58862E-03 mylbfgs> Energy and RMS force= -1046.324834 0.2391402689E-02 after 2008 steps, step: 0.27515E-02 mylbfgs> Energy and RMS force= -1046.324837 0.1393744886E-02 after 2009 steps, step: 0.10001E-02 mylbfgs> Energy and RMS force= -1046.324839 0.9923543414E-03 after 2010 steps, step: 0.23558E-03 mylbfgs> Energy and RMS force= -1046.324842 0.7936975073E-03 after 2011 steps, step: 0.97568E-03 mylbfgs> Energy and RMS force= -1046.324845 0.1617385328E-02 after 2012 steps, step: 0.14672E-02 mylbfgs> Energy and RMS force= -1046.324847 0.1131834780E-02 after 2013 steps, step: 0.13186E-02 mylbfgs> Energy and RMS force= -1046.324850 0.9497238935E-03 after 2014 steps, step: 0.13825E-02 mylbfgs> Energy and RMS force= -1046.324852 0.1266866045E-02 after 2015 steps, step: 0.12591E-02 mylbfgs> Energy and RMS force= -1046.324854 0.1007208482E-02 after 2016 steps, step: 0.53736E-03 mylbfgs> Energy and RMS force= -1046.324857 0.9448259567E-03 after 2017 steps, step: 0.55317E-03 mylbfgs> Energy and RMS force= -1046.324858 0.1523508459E-02 after 2018 steps, step: 0.90564E-03 mylbfgs> Energy and RMS force= -1046.324860 0.9229198812E-03 after 2019 steps, step: 0.70501E-03 mylbfgs> Energy and RMS force= -1046.324862 0.9525130182E-03 after 2020 steps, step: 0.92236E-03 mylbfgs> Energy and RMS force= -1046.324863 0.1933159240E-02 after 2021 steps, step: 0.12869E-02 mylbfgs> Energy and RMS force= -1046.324865 0.9291019861E-03 after 2022 steps, step: 0.40922E-03 mylbfgs> Energy and RMS force= -1046.324866 0.8764903141E-03 after 2023 steps, step: 0.31732E-03 mylbfgs> Energy and RMS force= -1046.324868 0.9955564359E-03 after 2024 steps, step: 0.48359E-03 mylbfgs> Energy and RMS force= -1046.324870 0.9968979013E-03 after 2025 steps, step: 0.83277E-03 mylbfgs> Energy and RMS force= -1046.324865 0.5928582232E-02 after 2026 steps, step: 0.20353E-02 mylbfgs> Energy and RMS force= -1046.324872 0.8094740942E-03 after 2027 steps, step: 0.54813E-03 mylbfgs> Energy and RMS force= -1046.324873 0.6554154326E-03 after 2028 steps, step: 0.14329E-03 mylbfgs> Energy and RMS force= -1046.324875 0.8754043573E-03 after 2029 steps, step: 0.65830E-03 mylbfgs> Energy and RMS force= -1046.324875 0.1690876292E-02 after 2030 steps, step: 0.72163E-03 mylbfgs> Energy and RMS force= -1046.324877 0.8704163875E-03 after 2031 steps, step: 0.48269E-03 mylbfgs> Energy and RMS force= -1046.324878 0.7172411832E-03 after 2032 steps, step: 0.61438E-03 mylbfgs> Energy and RMS force= -1046.324879 0.1191440289E-02 after 2033 steps, step: 0.61651E-03 mylbfgs> Energy and RMS force= -1046.324880 0.9263645355E-03 after 2034 steps, step: 0.65366E-03 mylbfgs> Energy and RMS force= -1046.324882 0.8217606767E-03 after 2035 steps, step: 0.58049E-03 mylbfgs> Energy and RMS force= -1046.324883 0.2288828642E-02 after 2036 steps, step: 0.12171E-02 mylbfgs> Energy and RMS force= -1046.324885 0.1042400243E-02 after 2037 steps, step: 0.28320E-03 mylbfgs> Energy and RMS force= -1046.324886 0.9774679593E-03 after 2038 steps, step: 0.20598E-03 mylbfgs> Energy and RMS force= -1046.324888 0.1209905067E-02 after 2039 steps, step: 0.90150E-03 mylbfgs> Energy and RMS force= -1046.324890 0.1844523116E-02 after 2040 steps, step: 0.13404E-02 mylbfgs> Energy and RMS force= -1046.324892 0.1085739782E-02 after 2041 steps, step: 0.14599E-02 mylbfgs> Energy and RMS force= -1046.324894 0.8807022496E-03 after 2042 steps, step: 0.11450E-02 mylbfgs> Energy and RMS force= -1046.324896 0.1492844096E-02 after 2043 steps, step: 0.12641E-02 mylbfgs> Energy and RMS force= -1046.324897 0.1468367303E-02 after 2044 steps, step: 0.10351E-02 mylbfgs> Energy and RMS force= -1046.324898 0.9628059349E-03 after 2045 steps, step: 0.25772E-03 mylbfgs> Energy and RMS force= -1046.324900 0.9924729906E-03 after 2046 steps, step: 0.98134E-03 mylbfgs> Energy and RMS force= -1046.324901 0.1328948865E-02 after 2047 steps, step: 0.76179E-03 mylbfgs> Energy and RMS force= -1046.324903 0.1017887346E-02 after 2048 steps, step: 0.95082E-03 mylbfgs> Energy and RMS force= -1046.324905 0.8476875825E-03 after 2049 steps, step: 0.14802E-02 mylbfgs> Energy and RMS force= -1046.324906 0.1634667494E-02 after 2050 steps, step: 0.15297E-02 mylbfgs> Energy and RMS force= -1046.324908 0.9558584457E-03 after 2051 steps, step: 0.31444E-03 mylbfgs> Energy and RMS force= -1046.324909 0.8548486660E-03 after 2052 steps, step: 0.31407E-03 mylbfgs> Energy and RMS force= -1046.324911 0.1141427563E-02 after 2053 steps, step: 0.72047E-03 mylbfgs> Energy and RMS force= -1046.324912 0.1916062562E-02 after 2054 steps, step: 0.14879E-02 mylbfgs> Energy and RMS force= -1046.324914 0.1073527411E-02 after 2055 steps, step: 0.79227E-03 mylbfgs> Energy and RMS force= -1046.324916 0.1053958992E-02 after 2056 steps, step: 0.10808E-02 mylbfgs> Energy and RMS force= -1046.324918 0.1150333850E-02 after 2057 steps, step: 0.11350E-02 mylbfgs> Energy and RMS force= -1046.324920 0.2584653899E-02 after 2058 steps, step: 0.21469E-02 mylbfgs> Energy and RMS force= -1046.324922 0.1039825411E-02 after 2059 steps, step: 0.89084E-03 mylbfgs> Energy and RMS force= -1046.324924 0.8659661158E-03 after 2060 steps, step: 0.30702E-03 mylbfgs> Energy and RMS force= -1046.324925 0.1060630921E-02 after 2061 steps, step: 0.67435E-03 mylbfgs> Energy and RMS force= -1046.324926 0.2437670890E-02 after 2062 steps, step: 0.13502E-02 mylbfgs> Energy and RMS force= -1046.324928 0.1063217915E-02 after 2063 steps, step: 0.58091E-03 mylbfgs> Energy and RMS force= -1046.324929 0.7867024025E-03 after 2064 steps, step: 0.73727E-03 mylbfgs> Energy and RMS force= -1046.324931 0.9338963375E-03 after 2065 steps, step: 0.84831E-03 mylbfgs> Energy and RMS force= -1046.324932 0.9812874588E-03 after 2066 steps, step: 0.11459E-02 mylbfgs> Energy and RMS force= -1046.324931 0.4367611572E-02 after 2067 steps, step: 0.25796E-02 mylbfgs> Energy and RMS force= -1046.324936 0.9010398075E-03 after 2068 steps, step: 0.56477E-03 mylbfgs> Energy and RMS force= -1046.324936 0.6775975504E-03 after 2069 steps, step: 0.19563E-03 mylbfgs> Energy and RMS force= -1046.324938 0.9444362152E-03 after 2070 steps, step: 0.47503E-03 mylbfgs> Energy and RMS force= -1046.324939 0.2366543377E-02 after 2071 steps, step: 0.11008E-02 mylbfgs> Energy and RMS force= -1046.324941 0.1152124374E-02 after 2072 steps, step: 0.61556E-03 mylbfgs> Energy and RMS force= -1046.324942 0.8411490554E-03 after 2073 steps, step: 0.11074E-02 mylbfgs> Energy and RMS force= -1046.324944 0.9802601714E-03 after 2074 steps, step: 0.93378E-03 mylbfgs> Energy and RMS force= -1046.324946 0.1037797158E-02 after 2075 steps, step: 0.12680E-02 mylbfgs> Energy and RMS force= -1046.324945 0.4096223587E-02 after 2076 steps, step: 0.26653E-02 mylbfgs> Energy and RMS force= -1046.324949 0.9521076984E-03 after 2077 steps, step: 0.59089E-03 mylbfgs> Energy and RMS force= -1046.324950 0.6694747546E-03 after 2078 steps, step: 0.26642E-03 mylbfgs> Energy and RMS force= -1046.324952 0.9775832907E-03 after 2079 steps, step: 0.59230E-03 mylbfgs> Energy and RMS force= -1046.324953 0.2049072986E-02 after 2080 steps, step: 0.11149E-02 mylbfgs> Energy and RMS force= -1046.324954 0.1093364855E-02 after 2081 steps, step: 0.71370E-03 mylbfgs> Energy and RMS force= -1046.324956 0.8146245417E-03 after 2082 steps, step: 0.14171E-02 mylbfgs> Energy and RMS force= -1046.324957 0.1009227311E-02 after 2083 steps, step: 0.10463E-02 mylbfgs> Energy and RMS force= -1046.324958 0.2428582926E-02 after 2084 steps, step: 0.19045E-02 mylbfgs> Energy and RMS force= -1046.324960 0.9472108902E-03 after 2085 steps, step: 0.59562E-03 mylbfgs> Energy and RMS force= -1046.324961 0.7674071338E-03 after 2086 steps, step: 0.42982E-03 mylbfgs> Energy and RMS force= -1046.324963 0.9300900417E-03 after 2087 steps, step: 0.63208E-03 mylbfgs> Energy and RMS force= -1046.324964 0.1667260514E-02 after 2088 steps, step: 0.11515E-02 mylbfgs> Energy and RMS force= -1046.324965 0.8740009488E-03 after 2089 steps, step: 0.11936E-02 mylbfgs> Energy and RMS force= -1046.324966 0.6774438793E-03 after 2090 steps, step: 0.82263E-03 mylbfgs> Energy and RMS force= -1046.324968 0.9954427942E-03 after 2091 steps, step: 0.11912E-02 mylbfgs> Energy and RMS force= -1046.324968 0.1467407385E-02 after 2092 steps, step: 0.11433E-02 mylbfgs> Energy and RMS force= -1046.324969 0.8784102776E-03 after 2093 steps, step: 0.24470E-03 mylbfgs> Energy and RMS force= -1046.324971 0.7753275895E-03 after 2094 steps, step: 0.51855E-03 mylbfgs> Energy and RMS force= -1046.324972 0.9388027073E-03 after 2095 steps, step: 0.45214E-03 mylbfgs> Energy and RMS force= -1046.324973 0.1540224238E-02 after 2096 steps, step: 0.14004E-02 mylbfgs> Energy and RMS force= -1046.324974 0.1057364892E-02 after 2097 steps, step: 0.66602E-03 mylbfgs> Energy and RMS force= -1046.324975 0.8186325328E-03 after 2098 steps, step: 0.31273E-03 mylbfgs> Energy and RMS force= -1046.324976 0.8637896721E-03 after 2099 steps, step: 0.64685E-03 mylbfgs> Energy and RMS force= -1046.324977 0.1532494240E-02 after 2100 steps, step: 0.83093E-03 mylbfgs> Energy and RMS force= -1046.324978 0.9408103107E-03 after 2101 steps, step: 0.51793E-03 mylbfgs> Energy and RMS force= -1046.324979 0.7287153151E-03 after 2102 steps, step: 0.64497E-03 mylbfgs> Energy and RMS force= -1046.324980 0.8404301119E-03 after 2103 steps, step: 0.51610E-03 mylbfgs> Energy and RMS force= -1046.324981 0.1830832503E-02 after 2104 steps, step: 0.13804E-02 mylbfgs> Energy and RMS force= -1046.324983 0.8474893373E-03 after 2105 steps, step: 0.49288E-03 mylbfgs> Energy and RMS force= -1046.324983 0.7252653880E-03 after 2106 steps, step: 0.19613E-03 mylbfgs> Energy and RMS force= -1046.324985 0.8597298652E-03 after 2107 steps, step: 0.59133E-03 mylbfgs> Energy and RMS force= -1046.324985 0.1814948973E-02 after 2108 steps, step: 0.10894E-02 mylbfgs> Energy and RMS force= -1046.324987 0.9384574548E-03 after 2109 steps, step: 0.66413E-03 mylbfgs> Energy and RMS force= -1046.324988 0.7442745059E-03 after 2110 steps, step: 0.90554E-03 mylbfgs> Energy and RMS force= -1046.324989 0.9190940523E-03 after 2111 steps, step: 0.84344E-03 mylbfgs> Energy and RMS force= -1046.324990 0.2013627362E-02 after 2112 steps, step: 0.15914E-02 mylbfgs> Energy and RMS force= -1046.324991 0.9186047543E-03 after 2113 steps, step: 0.31258E-03 mylbfgs> Energy and RMS force= -1046.324992 0.7832430561E-03 after 2114 steps, step: 0.33741E-03 mylbfgs> Energy and RMS force= -1046.324993 0.8978299967E-03 after 2115 steps, step: 0.47105E-03 mylbfgs> Energy and RMS force= -1046.324994 0.9872154720E-03 after 2116 steps, step: 0.88800E-03 mylbfgs> Energy and RMS force= -1046.324992 0.4104810585E-02 after 2117 steps, step: 0.19817E-02 mylbfgs> Energy and RMS force= -1046.324996 0.7017240461E-03 after 2118 steps, step: 0.57041E-03 mylbfgs> Energy and RMS force= -1046.324997 0.5719350412E-03 after 2119 steps, step: 0.12523E-03 mylbfgs> Energy and RMS force= -1046.324998 0.7086309893E-03 after 2120 steps, step: 0.54662E-03 mylbfgs> Energy and RMS force= -1046.324999 0.1214829138E-02 after 2121 steps, step: 0.71360E-03 mylbfgs> Energy and RMS force= -1046.325000 0.8533388943E-03 after 2122 steps, step: 0.10483E-02 mylbfgs> Energy and RMS force= -1046.325000 0.6039678194E-03 after 2123 steps, step: 0.43373E-03 mylbfgs> Energy and RMS force= -1046.325001 0.8316637737E-03 after 2124 steps, step: 0.75059E-03 mylbfgs> Energy and RMS force= -1046.325002 0.1439211845E-02 after 2125 steps, step: 0.65848E-03 mylbfgs> Energy and RMS force= -1046.325003 0.8202203384E-03 after 2126 steps, step: 0.19869E-03 mylbfgs> Energy and RMS force= -1046.325004 0.6532955348E-03 after 2127 steps, step: 0.50885E-03 mylbfgs> Energy and RMS force= -1046.325004 0.7881252685E-03 after 2128 steps, step: 0.41856E-03 mylbfgs> Energy and RMS force= -1046.325005 0.1652923737E-02 after 2129 steps, step: 0.12082E-02 mylbfgs> Energy and RMS force= -1046.325006 0.7468474842E-03 after 2130 steps, step: 0.36763E-03 mylbfgs> Energy and RMS force= -1046.325007 0.7093383010E-03 after 2131 steps, step: 0.20685E-03 mylbfgs> Energy and RMS force= -1046.325008 0.7773688291E-03 after 2132 steps, step: 0.41854E-03 mylbfgs> Energy and RMS force= -1046.325009 0.1081167291E-02 after 2133 steps, step: 0.75053E-03 mylbfgs> Energy and RMS force= -1046.325009 0.1545480989E-02 after 2134 steps, step: 0.13535E-02 mylbfgs> Energy and RMS force= -1046.325010 0.6015120392E-03 after 2135 steps, step: 0.13781E-03 mylbfgs> Energy and RMS force= -1046.325011 0.6591913962E-03 after 2136 steps, step: 0.14522E-03 mylbfgs> Energy and RMS force= -1046.325012 0.8416783843E-03 after 2137 steps, step: 0.38895E-03 mylbfgs> Energy and RMS force= -1046.325013 0.1689762937E-02 after 2138 steps, step: 0.94419E-03 mylbfgs> Energy and RMS force= -1046.325014 0.8636651932E-03 after 2139 steps, step: 0.10777E-02 mylbfgs> Energy and RMS force= -1046.325015 0.6654482180E-03 after 2140 steps, step: 0.49919E-03 mylbfgs> Energy and RMS force= -1046.325016 0.9689633236E-03 after 2141 steps, step: 0.89288E-03 mylbfgs> Energy and RMS force= -1046.325016 0.1642930747E-02 after 2142 steps, step: 0.94262E-03 mylbfgs> Energy and RMS force= -1046.325017 0.8922507133E-03 after 2143 steps, step: 0.18644E-03 mylbfgs> Energy and RMS force= -1046.325018 0.6546632219E-03 after 2144 steps, step: 0.46625E-03 mylbfgs> Energy and RMS force= -1046.325019 0.7013678642E-03 after 2145 steps, step: 0.40300E-03 mylbfgs> Energy and RMS force= -1046.325020 0.7530501714E-03 after 2146 steps, step: 0.84126E-03 mylbfgs> Energy and RMS force= -1046.325018 0.3545324626E-02 after 2147 steps, step: 0.14798E-02 mylbfgs> Energy and RMS force= -1046.325021 0.5553480712E-03 after 2148 steps, step: 0.54383E-03 mylbfgs> Energy and RMS force= -1046.325021 0.4634239744E-03 after 2149 steps, step: 0.99677E-04 mylbfgs> Energy and RMS force= -1046.325022 0.6054417875E-03 after 2150 steps, step: 0.51747E-03 mylbfgs> Energy and RMS force= -1046.325023 0.7921734903E-03 after 2151 steps, step: 0.55143E-03 mylbfgs> Energy and RMS force= -1046.325023 0.1188195657E-02 after 2152 steps, step: 0.12598E-02 mylbfgs> Energy and RMS force= -1046.325024 0.5352295983E-03 after 2153 steps, step: 0.18484E-03 mylbfgs> Energy and RMS force= -1046.325024 0.5748900886E-03 after 2154 steps, step: 0.28217E-03 mylbfgs> Energy and RMS force= -1046.325025 0.8010876860E-03 after 2155 steps, step: 0.40361E-03 mylbfgs> Energy and RMS force= -1046.325025 0.1306020284E-02 after 2156 steps, step: 0.78801E-03 mylbfgs> Energy and RMS force= -1046.325026 0.6141027619E-03 after 2157 steps, step: 0.28578E-03 mylbfgs> Energy and RMS force= -1046.325026 0.6224393802E-03 after 2158 steps, step: 0.49021E-03 mylbfgs> Energy and RMS force= -1046.325027 0.7301614188E-03 after 2159 steps, step: 0.47370E-03 mylbfgs> Energy and RMS force= -1046.325028 0.1054401487E-02 after 2160 steps, step: 0.10694E-02 mylbfgs> Energy and RMS force= -1046.325028 0.1580038106E-02 after 2161 steps, step: 0.13965E-02 mylbfgs> Energy and RMS force= -1046.325029 0.5145469564E-03 after 2162 steps, step: 0.37208E-03 mylbfgs> Energy and RMS force= -1046.325030 0.4982870520E-03 after 2163 steps, step: 0.19209E-03 mylbfgs> Energy and RMS force= -1046.325030 0.6651214693E-03 after 2164 steps, step: 0.30425E-03 mylbfgs> Energy and RMS force= -1046.325031 0.1264633247E-02 after 2165 steps, step: 0.63499E-03 mylbfgs> Energy and RMS force= -1046.325031 0.6214125845E-03 after 2166 steps, step: 0.63521E-03 mylbfgs> Energy and RMS force= -1046.325032 0.4874646955E-03 after 2167 steps, step: 0.44689E-03 mylbfgs> Energy and RMS force= -1046.325032 0.7006587934E-03 after 2168 steps, step: 0.56675E-03 mylbfgs> Energy and RMS force= -1046.325033 0.9924529959E-03 after 2169 steps, step: 0.60781E-03 mylbfgs> Energy and RMS force= -1046.325033 0.6586593782E-03 after 2170 steps, step: 0.23603E-03 mylbfgs> Energy and RMS force= -1046.325034 0.5676605507E-03 after 2171 steps, step: 0.40311E-03 mylbfgs> Energy and RMS force= -1046.325034 0.8871155044E-03 after 2172 steps, step: 0.29605E-03 mylbfgs> Energy and RMS force= -1046.325035 0.6665664803E-03 after 2173 steps, step: 0.23496E-03 mylbfgs> Energy and RMS force= -1046.325035 0.5371120834E-03 after 2174 steps, step: 0.67611E-03 mylbfgs> Energy and RMS force= -1046.325036 0.9688042890E-03 after 2175 steps, step: 0.55738E-03 mylbfgs> Energy and RMS force= -1046.325036 0.6313164149E-03 after 2176 steps, step: 0.32746E-03 mylbfgs> Energy and RMS force= -1046.325037 0.5710556857E-03 after 2177 steps, step: 0.46941E-03 mylbfgs> Energy and RMS force= -1046.325037 0.6503097866E-03 after 2178 steps, step: 0.44706E-03 mylbfgs> Energy and RMS force= -1046.325038 0.1094129870E-02 after 2179 steps, step: 0.82147E-03 mylbfgs> Energy and RMS force= -1046.325039 0.8101821468E-03 after 2180 steps, step: 0.84760E-03 mylbfgs> Energy and RMS force= -1046.325039 0.6058068057E-03 after 2181 steps, step: 0.27863E-03 mylbfgs> Energy and RMS force= -1046.325040 0.7375056468E-03 after 2182 steps, step: 0.52170E-03 mylbfgs> Energy and RMS force= -1046.325041 0.1085678129E-02 after 2183 steps, step: 0.71581E-03 mylbfgs> Energy and RMS force= -1046.325042 0.7966511971E-03 after 2184 steps, step: 0.98651E-03 mylbfgs> Energy and RMS force= -1046.325043 0.8376096721E-03 after 2185 steps, step: 0.10851E-02 mylbfgs> Energy and RMS force= -1046.325043 0.8641610162E-03 after 2186 steps, step: 0.67422E-03 mylbfgs> Energy and RMS force= -1046.325044 0.6879646084E-03 after 2187 steps, step: 0.29496E-03 mylbfgs> Energy and RMS force= -1046.325045 0.6332755115E-03 after 2188 steps, step: 0.60100E-03 mylbfgs> Energy and RMS force= -1046.325045 0.1553743532E-02 after 2189 steps, step: 0.64480E-03 mylbfgs> Energy and RMS force= -1046.325046 0.6490804809E-03 after 2190 steps, step: 0.13787E-03 mylbfgs> Energy and RMS force= -1046.325046 0.4812989943E-03 after 2191 steps, step: 0.32348E-03 mylbfgs> Energy and RMS force= -1046.325046 0.5873509126E-03 after 2192 steps, step: 0.52419E-03 mylbfgs> Energy and RMS force= -1046.325047 0.5716097194E-03 after 2193 steps, step: 0.59644E-03 mylbfgs> Energy and RMS force= -1046.325047 0.1748199095E-02 after 2194 steps, step: 0.10979E-02 mylbfgs> Energy and RMS force= -1046.325048 0.4688836133E-03 after 2195 steps, step: 0.13378E-03 mylbfgs> Energy and RMS force= -1046.325048 0.3628252204E-03 after 2196 steps, step: 0.11928E-03 mylbfgs> Energy and RMS force= -1046.325049 0.4532026539E-03 after 2197 steps, step: 0.21431E-03 mylbfgs> Energy and RMS force= -1046.325049 0.5370988598E-03 after 2198 steps, step: 0.40056E-03 mylbfgs> Energy and RMS force= -1046.325049 0.2132252502E-02 after 2199 steps, step: 0.12453E-02 mylbfgs> Energy and RMS force= -1046.325050 0.3995036280E-03 after 2200 steps, step: 0.26205E-03 mylbfgs> Energy and RMS force= -1046.325050 0.3439982386E-03 after 2201 steps, step: 0.57719E-04 mylbfgs> Energy and RMS force= -1046.325050 0.5693116400E-03 after 2202 steps, step: 0.37883E-03 mylbfgs> Energy and RMS force= -1046.325051 0.1020763612E-02 after 2203 steps, step: 0.51964E-03 mylbfgs> Energy and RMS force= -1046.325051 0.4704642977E-03 after 2204 steps, step: 0.16180E-03 mylbfgs> Energy and RMS force= -1046.325051 0.4136940206E-03 after 2205 steps, step: 0.26884E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4898924819E-03 after 2206 steps, step: 0.30728E-03 mylbfgs> Energy and RMS force= -1046.325052 0.1151927654E-02 after 2207 steps, step: 0.68689E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4806353199E-03 after 2208 steps, step: 0.45977E-03 mylbfgs> Energy and RMS force= -1046.325053 0.3810760477E-03 after 2209 steps, step: 0.12394E-03 mylbfgs> Energy and RMS force= -1046.325053 0.4781558812E-03 after 2210 steps, step: 0.32770E-03 mylbfgs> Energy and RMS force= -1046.325053 0.1068256176E-02 after 2211 steps, step: 0.46664E-03 mylbfgs> Energy and RMS force= -1046.325054 0.5309440343E-03 after 2212 steps, step: 0.20749E-03 mylbfgs> Energy and RMS force= -1046.325054 0.4050873700E-03 after 2213 steps, step: 0.33009E-03 mylbfgs> Energy and RMS force= -1046.325054 0.4460575888E-03 after 2214 steps, step: 0.33861E-03 mylbfgs> Energy and RMS force= -1046.325054 0.4744733423E-03 after 2215 steps, step: 0.51546E-03 mylbfgs> Energy and RMS force= -1046.325055 0.1365868235E-02 after 2216 steps, step: 0.94489E-03 mylbfgs> Energy and RMS force= -1046.325055 0.4532229281E-03 after 2217 steps, step: 0.28725E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3277520973E-03 after 2218 steps, step: 0.19042E-03 mylbfgs> Energy and RMS force= -1046.325056 0.4513248394E-03 after 2219 steps, step: 0.22480E-03 mylbfgs> Energy and RMS force= -1046.325056 0.1093190195E-02 after 2220 steps, step: 0.44995E-03 mylbfgs> Energy and RMS force= -1046.325056 0.4716828826E-03 after 2221 steps, step: 0.78767E-04 mylbfgs> Energy and RMS force= -1046.325057 0.3330662394E-03 after 2222 steps, step: 0.25816E-03 mylbfgs> Energy and RMS force= -1046.325057 0.4298046978E-03 after 2223 steps, step: 0.32997E-03 mylbfgs> Energy and RMS force= -1046.325057 0.4667839426E-03 after 2224 steps, step: 0.47071E-03 mylbfgs> Energy and RMS force= -1046.325057 0.1712091926E-02 after 2225 steps, step: 0.11156E-02 mylbfgs> Energy and RMS force= -1046.325058 0.4017742899E-03 after 2226 steps, step: 0.13434E-03 mylbfgs> Energy and RMS force= -1046.325058 0.3069362138E-03 after 2227 steps, step: 0.94590E-04 mylbfgs> Energy and RMS force= -1046.325058 0.3965743287E-03 after 2228 steps, step: 0.21918E-03 mylbfgs> Energy and RMS force= -1046.325059 0.7078800345E-03 after 2229 steps, step: 0.39491E-03 mylbfgs> Energy and RMS force= -1046.325059 0.4078369217E-03 after 2230 steps, step: 0.46179E-03 mylbfgs> Energy and RMS force= -1046.325059 0.3451586324E-03 after 2231 steps, step: 0.37717E-03 mylbfgs> Energy and RMS force= -1046.325059 0.6378773514E-03 after 2232 steps, step: 0.45545E-03 mylbfgs> Energy and RMS force= -1046.325060 0.4294856165E-03 after 2233 steps, step: 0.13335E-03 mylbfgs> Energy and RMS force= -1046.325060 0.3988950878E-03 after 2234 steps, step: 0.12918E-03 mylbfgs> Energy and RMS force= -1046.325060 0.5101693088E-03 after 2235 steps, step: 0.23346E-03 mylbfgs> Energy and RMS force= -1046.325060 0.7641061180E-03 after 2236 steps, step: 0.36969E-03 mylbfgs> Energy and RMS force= -1046.325060 0.3795498396E-03 after 2237 steps, step: 0.78553E-04 mylbfgs> Energy and RMS force= -1046.325061 0.3459410407E-03 after 2238 steps, step: 0.21022E-03 mylbfgs> Energy and RMS force= -1046.325061 0.3925688878E-03 after 2239 steps, step: 0.24327E-03 mylbfgs> Energy and RMS force= -1046.325061 0.4374133065E-03 after 2240 steps, step: 0.41752E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2120910579E-02 after 2241 steps, step: 0.85252E-03 mylbfgs> Energy and RMS force= -1046.325061 0.3096898442E-03 after 2242 steps, step: 0.33031E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2551266463E-03 after 2243 steps, step: 0.27590E-04 mylbfgs> Energy and RMS force= -1046.325062 0.3362343488E-03 after 2244 steps, step: 0.16177E-03 mylbfgs> Energy and RMS force= -1046.325062 0.4726446547E-03 after 2245 steps, step: 0.27940E-03 mylbfgs> Energy and RMS force= -1046.325062 0.7330765924E-03 after 2246 steps, step: 0.67792E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3310975251E-03 after 2247 steps, step: 0.13365E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3575079108E-03 after 2248 steps, step: 0.15041E-03 mylbfgs> Energy and RMS force= -1046.325063 0.4285680522E-03 after 2249 steps, step: 0.21441E-03 mylbfgs> Energy and RMS force= -1046.325063 0.1027976187E-02 after 2250 steps, step: 0.54415E-03 mylbfgs> Energy and RMS force= -1046.325063 0.4040311225E-03 after 2251 steps, step: 0.19164E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3109105272E-03 after 2252 steps, step: 0.11162E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3814267744E-03 after 2253 steps, step: 0.20997E-03 mylbfgs> Energy and RMS force= -1046.325064 0.8278117785E-03 after 2254 steps, step: 0.36449E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3972930426E-03 after 2255 steps, step: 0.12609E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2891515057E-03 after 2256 steps, step: 0.20770E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3277775222E-03 after 2257 steps, step: 0.17959E-03 mylbfgs> Energy and RMS force= -1046.325065 0.3271733865E-03 after 2258 steps, step: 0.27418E-03 mylbfgs> Energy and RMS force= -1046.325065 0.9370675073E-03 after 2259 steps, step: 0.48304E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2764063589E-03 after 2260 steps, step: 0.12500E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2200796668E-03 after 2261 steps, step: 0.53225E-04 mylbfgs> Energy and RMS force= -1046.325065 0.2841032432E-03 after 2262 steps, step: 0.14097E-03 mylbfgs> Energy and RMS force= -1046.325065 0.4800365716E-03 after 2263 steps, step: 0.26362E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3850781933E-03 after 2264 steps, step: 0.44907E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3379877747E-03 after 2265 steps, step: 0.25787E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2903351746E-03 after 2266 steps, step: 0.24006E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3229094375E-03 after 2267 steps, step: 0.16883E-03 mylbfgs> Energy and RMS force= -1046.325066 0.6352894502E-03 after 2268 steps, step: 0.37972E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2583734549E-03 after 2269 steps, step: 0.11632E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2456582323E-03 after 2270 steps, step: 0.70156E-04 mylbfgs> Energy and RMS force= -1046.325067 0.2980501770E-03 after 2271 steps, step: 0.17946E-03 mylbfgs> Energy and RMS force= -1046.325067 0.8296812863E-03 after 2272 steps, step: 0.39060E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2717402055E-03 after 2273 steps, step: 0.50407E-04 mylbfgs> Energy and RMS force= -1046.325067 0.2140107072E-03 after 2274 steps, step: 0.89825E-04 mylbfgs> Energy and RMS force= -1046.325067 0.2795160022E-03 after 2275 steps, step: 0.17139E-03 mylbfgs> Energy and RMS force= -1046.325067 0.3506145308E-03 after 2276 steps, step: 0.23637E-03 mylbfgs> Energy and RMS force= -1046.325067 0.9355169182E-03 after 2277 steps, step: 0.50954E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2397717107E-03 after 2278 steps, step: 0.10939E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2102743330E-03 after 2279 steps, step: 0.52424E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2765131284E-03 after 2280 steps, step: 0.10917E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3378169656E-03 after 2281 steps, step: 0.22626E-03 mylbfgs> Energy and RMS force= -1046.325068 0.1256271345E-02 after 2282 steps, step: 0.55046E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2705955789E-03 after 2283 steps, step: 0.99445E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2008743777E-03 after 2284 steps, step: 0.60898E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2652855654E-03 after 2285 steps, step: 0.20660E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3464644809E-03 after 2286 steps, step: 0.22062E-03 mylbfgs> Energy and RMS force= -1046.325068 0.4962216928E-03 after 2287 steps, step: 0.41294E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2004950090E-03 after 2288 steps, step: 0.47305E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2137286259E-03 after 2289 steps, step: 0.55011E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2528191876E-03 after 2290 steps, step: 0.72763E-04 mylbfgs> Energy and RMS force= -1046.325069 0.6082932854E-03 after 2291 steps, step: 0.23739E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2302448321E-03 after 2292 steps, step: 0.13891E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1783073659E-03 after 2293 steps, step: 0.13165E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2326529203E-03 after 2294 steps, step: 0.18211E-03 mylbfgs> Energy and RMS force= -1046.325069 0.3068166834E-03 after 2295 steps, step: 0.21484E-03 mylbfgs> Energy and RMS force= -1046.325069 0.4060331451E-03 after 2296 steps, step: 0.36152E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2347724041E-03 after 2297 steps, step: 0.81750E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2360659970E-03 after 2298 steps, step: 0.76562E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2683589807E-03 after 2299 steps, step: 0.95564E-04 mylbfgs> Energy and RMS force= -1046.325069 0.4579805032E-03 after 2300 steps, step: 0.24832E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2181860147E-03 after 2301 steps, step: 0.17060E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1951631261E-03 after 2302 steps, step: 0.15408E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2447251305E-03 after 2303 steps, step: 0.17122E-03 mylbfgs> Energy and RMS force= -1046.325070 0.4108832410E-03 after 2304 steps, step: 0.24105E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2547469351E-03 after 2305 steps, step: 0.16408E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1950329165E-03 after 2306 steps, step: 0.72536E-04 mylbfgs> Energy and RMS force= -1046.325070 0.2902361805E-03 after 2307 steps, step: 0.12650E-03 mylbfgs> Energy and RMS force= -1046.325070 0.3937996031E-03 after 2308 steps, step: 0.14283E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2566244441E-03 after 2309 steps, step: 0.11272E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2007199658E-03 after 2310 steps, step: 0.28666E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2413107494E-03 after 2311 steps, step: 0.14595E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2825873526E-03 after 2312 steps, step: 0.31906E-03 mylbfgs> Energy and RMS force= -1046.325071 0.4336547774E-03 after 2313 steps, step: 0.19462E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2163671403E-03 after 2314 steps, step: 0.81458E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1840296049E-03 after 2315 steps, step: 0.94490E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2178143929E-03 after 2316 steps, step: 0.85223E-04 mylbfgs> Energy and RMS force= -1046.325071 0.4765316667E-03 after 2317 steps, step: 0.25625E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1803968698E-03 after 2318 steps, step: 0.13632E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1467731676E-03 after 2319 steps, step: 0.78570E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1792263161E-03 after 2320 steps, step: 0.11534E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2756919700E-03 after 2321 steps, step: 0.11464E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1795115338E-03 after 2322 steps, step: 0.11510E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1474207743E-03 after 2323 steps, step: 0.71393E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2465232751E-03 after 2324 steps, step: 0.13288E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2090973870E-03 after 2325 steps, step: 0.84746E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1776848240E-03 after 2326 steps, step: 0.88798E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2633522516E-03 after 2327 steps, step: 0.21344E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2536250791E-03 after 2328 steps, step: 0.11891E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2046963370E-03 after 2329 steps, step: 0.54771E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2195239439E-03 after 2330 steps, step: 0.16735E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3406551478E-03 after 2331 steps, step: 0.12143E-03 mylbfgs> Energy and RMS force= -1046.325072 0.2162236483E-03 after 2332 steps, step: 0.59781E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1710997720E-03 after 2333 steps, step: 0.19228E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1783350154E-03 after 2334 steps, step: 0.11501E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3294122571E-03 after 2335 steps, step: 0.21831E-03 mylbfgs> Energy and RMS force= -1046.325072 0.2222225021E-03 after 2336 steps, step: 0.19216E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1401101415E-03 after 2337 steps, step: 0.74496E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1515006242E-03 after 2338 steps, step: 0.11438E-03 mylbfgs> Energy and RMS force= -1046.325072 0.2209814300E-03 after 2339 steps, step: 0.11053E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1707365458E-03 after 2340 steps, step: 0.17041E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1823739592E-03 after 2341 steps, step: 0.16048E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1502792920E-03 after 2342 steps, step: 0.13384E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1605842871E-03 after 2343 steps, step: 0.89112E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2053395790E-03 after 2344 steps, step: 0.84655E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1268606011E-03 after 2345 steps, step: 0.48238E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1360164617E-03 after 2346 steps, step: 0.99152E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1688369692E-03 after 2347 steps, step: 0.11599E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1710662128E-03 after 2348 steps, step: 0.16535E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1205814208E-03 after 2349 steps, step: 0.90588E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1282714053E-03 after 2350 steps, step: 0.89360E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1533908224E-03 after 2351 steps, step: 0.70667E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2064851717E-03 after 2352 steps, step: 0.11663E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1119353433E-03 after 2353 steps, step: 0.41895E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1154106872E-03 after 2354 steps, step: 0.36721E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1346191462E-03 after 2355 steps, step: 0.60678E-04 mylbfgs> Energy and RMS force= -1046.325072 0.3075705517E-03 after 2356 steps, step: 0.15267E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1002895102E-03 after 2357 steps, step: 0.25129E-04 mylbfgs> Energy and RMS force= -1046.325072 0.8030244251E-04 after 2358 steps, step: 0.29665E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1022347215E-03 after 2359 steps, step: 0.54702E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1150574161E-03 after 2360 steps, step: 0.64736E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3438964430E-03 after 2361 steps, step: 0.13278E-03 mylbfgs> Energy and RMS force= -1046.325073 0.7834334459E-04 after 2362 steps, step: 0.46877E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6464190178E-04 after 2363 steps, step: 0.27608E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8563081936E-04 after 2364 steps, step: 0.63924E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1288202585E-03 after 2365 steps, step: 0.69407E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9123672136E-04 after 2366 steps, step: 0.91366E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7681960395E-04 after 2367 steps, step: 0.56194E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1254120769E-03 after 2368 steps, step: 0.89028E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1245490763E-03 after 2369 steps, step: 0.45635E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9799696918E-04 after 2370 steps, step: 0.26143E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1297327886E-03 after 2371 steps, step: 0.95905E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1245207697E-03 after 2372 steps, step: 0.57034E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1003712995E-03 after 2373 steps, step: 0.33721E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1083619319E-03 after 2374 steps, step: 0.13361E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1475580180E-03 after 2375 steps, step: 0.56532E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9911583913E-04 after 2376 steps, step: 0.32407E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7470097588E-04 after 2377 steps, step: 0.89078E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8132057902E-04 after 2378 steps, step: 0.41715E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2242336075E-03 after 2379 steps, step: 0.12547E-03 mylbfgs> Energy and RMS force= -1046.325073 0.6961940526E-04 after 2380 steps, step: 0.49593E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6537973571E-04 after 2381 steps, step: 0.18342E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8377296234E-04 after 2382 steps, step: 0.45430E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1845075217E-03 after 2383 steps, step: 0.75357E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8450970718E-04 after 2384 steps, step: 0.54766E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6454426179E-04 after 2385 steps, step: 0.47455E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8314634396E-04 after 2386 steps, step: 0.65308E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1568234859E-03 after 2387 steps, step: 0.80409E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8474958355E-04 after 2388 steps, step: 0.40908E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6745961830E-04 after 2389 steps, step: 0.36738E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8588510835E-04 after 2390 steps, step: 0.45922E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1529369685E-03 after 2391 steps, step: 0.76293E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9045559456E-04 after 2392 steps, step: 0.47027E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7498249878E-04 after 2393 steps, step: 0.48041E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1018027615E-03 after 2394 steps, step: 0.55855E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1102511767E-03 after 2395 steps, step: 0.67305E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7658815886E-04 after 2396 steps, step: 0.32943E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8085435288E-04 after 2397 steps, step: 0.53058E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9560095022E-04 after 2398 steps, step: 0.32962E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7659360970E-04 after 2399 steps, step: 0.32968E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1052636336E-03 after 2400 steps, step: 0.87566E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1027391665E-03 after 2401 steps, step: 0.45475E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6784124441E-04 after 2402 steps, step: 0.14018E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5824726720E-04 after 2403 steps, step: 0.40745E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6719853084E-04 after 2404 steps, step: 0.42021E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2039944387E-03 after 2405 steps, step: 0.96833E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6431598154E-04 after 2406 steps, step: 0.29380E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5099301347E-04 after 2407 steps, step: 0.17872E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6741049559E-04 after 2408 steps, step: 0.35482E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1000267328E-03 after 2409 steps, step: 0.50472E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7659812314E-04 after 2410 steps, step: 0.79008E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6060881626E-04 after 2411 steps, step: 0.47876E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8073140602E-04 after 2412 steps, step: 0.52138E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9790824147E-04 after 2413 steps, step: 0.40446E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7400089063E-04 after 2414 steps, step: 0.45859E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1012119092E-03 after 2415 steps, step: 0.75187E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8138341404E-04 after 2416 steps, step: 0.35272E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7460630040E-04 after 2417 steps, step: 0.32807E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8966906156E-04 after 2418 steps, step: 0.76016E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1494994389E-03 after 2419 steps, step: 0.70482E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5954787911E-04 after 2420 steps, step: 0.14812E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4455482865E-04 after 2421 steps, step: 0.21820E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5357119940E-04 after 2422 steps, step: 0.34222E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6397206471E-04 after 2423 steps, step: 0.43256E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1236711798E-03 after 2424 steps, step: 0.84546E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4264223020E-04 after 2425 steps, step: 0.24240E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4475362740E-04 after 2426 steps, step: 0.15233E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5825652376E-04 after 2427 steps, step: 0.31198E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1160433300E-03 after 2428 steps, step: 0.55929E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6017258788E-04 after 2429 steps, step: 0.49842E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4757581371E-04 after 2430 steps, step: 0.43166E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6703038606E-04 after 2431 steps, step: 0.50707E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9658539105E-04 after 2432 steps, step: 0.60028E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5673110315E-04 after 2433 steps, step: 0.14034E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5188679530E-04 after 2434 steps, step: 0.26202E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5972682766E-04 after 2435 steps, step: 0.23726E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1153663414E-03 after 2436 steps, step: 0.71777E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4780838778E-04 after 2437 steps, step: 0.21743E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4399886636E-04 after 2438 steps, step: 0.14771E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5357218464E-04 after 2439 steps, step: 0.32681E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1248453013E-03 after 2440 steps, step: 0.52589E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4612984593E-04 after 2441 steps, step: 0.97735E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3289986515E-04 after 2442 steps, step: 0.11192E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4173754234E-04 after 2443 steps, step: 0.17542E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4717583332E-04 after 2444 steps, step: 0.29324E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1528294148E-03 after 2445 steps, step: 0.68760E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3906071566E-04 after 2446 steps, step: 0.87112E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2963322191E-04 after 2447 steps, step: 0.73987E-05 mylbfgs> Energy and RMS force= -1046.325073 0.4070738762E-04 after 2448 steps, step: 0.22184E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4764674984E-04 after 2449 steps, step: 0.30800E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1819800925E-03 after 2450 steps, step: 0.87604E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3934739284E-04 after 2451 steps, step: 0.20031E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2946778245E-04 after 2452 steps, step: 0.85179E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3986469015E-04 after 2453 steps, step: 0.26495E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5789095885E-04 after 2454 steps, step: 0.30358E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5077381971E-04 after 2455 steps, step: 0.55068E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3911205455E-04 after 2456 steps, step: 0.24762E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4325991247E-04 after 2457 steps, step: 0.23832E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4945420335E-04 after 2458 steps, step: 0.23798E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3885014022E-04 after 2459 steps, step: 0.24227E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4723086505E-04 after 2460 steps, step: 0.31570E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3669240736E-04 after 2461 steps, step: 0.14722E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3436310582E-04 after 2462 steps, step: 0.15323E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4446036895E-04 after 2463 steps, step: 0.24660E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4934225382E-04 after 2464 steps, step: 0.28929E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3436362779E-04 after 2465 steps, step: 0.14068E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3188078841E-04 after 2466 steps, step: 0.22705E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4257821037E-04 after 2467 steps, step: 0.18821E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3216570011E-04 after 2468 steps, step: 0.23310E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3818160672E-04 after 2469 steps, step: 0.24846E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3560264264E-04 after 2470 steps, step: 0.20426E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3127869185E-04 after 2471 steps, step: 0.12159E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4502905949E-04 after 2472 steps, step: 0.24838E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4583183451E-04 after 2473 steps, step: 0.22835E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3696942113E-04 after 2474 steps, step: 0.11674E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4198984592E-04 after 2475 steps, step: 0.38917E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6417344835E-04 after 2476 steps, step: 0.32210E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4696420957E-04 after 2477 steps, step: 0.20624E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4445321525E-04 after 2478 steps, step: 0.50778E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5507629399E-04 after 2479 steps, step: 0.23107E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4718091673E-04 after 2480 steps, step: 0.16350E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7161834365E-04 after 2481 steps, step: 0.67190E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7347725787E-04 after 2482 steps, step: 0.36707E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3870312666E-04 after 2483 steps, step: 0.69111E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3248910865E-04 after 2484 steps, step: 0.17382E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4159282491E-04 after 2485 steps, step: 0.30085E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4629999969E-04 after 2486 steps, step: 0.48513E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1630527365E-03 after 2487 steps, step: 0.10178E-03 mylbfgs> Energy and RMS force= -1046.325073 0.2908916512E-04 after 2488 steps, step: 0.34744E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2462063317E-04 after 2489 steps, step: 0.52524E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3455125703E-04 after 2490 steps, step: 0.20437E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7306847025E-04 after 2491 steps, step: 0.30129E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3849536914E-04 after 2492 steps, step: 0.22691E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2944004083E-04 after 2493 steps, step: 0.31581E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3547771875E-04 after 2494 steps, step: 0.25940E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7208788429E-04 after 2495 steps, step: 0.48201E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3758214256E-04 after 2496 steps, step: 0.28415E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3062309508E-04 after 2497 steps, step: 0.10910E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4086868611E-04 after 2498 steps, step: 0.23135E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6947969627E-04 after 2499 steps, step: 0.34446E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3988403854E-04 after 2500 steps, step: 0.16617E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3155538288E-04 after 2501 steps, step: 0.37322E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3480569826E-04 after 2502 steps, step: 0.24800E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8677217754E-04 after 2503 steps, step: 0.55165E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3043583379E-04 after 2504 steps, step: 0.13782E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2517375770E-04 after 2505 steps, step: 0.61558E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3135658908E-04 after 2506 steps, step: 0.12693E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5770597883E-04 after 2507 steps, step: 0.28613E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3315021575E-04 after 2508 steps, step: 0.24883E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2616674274E-04 after 2509 steps, step: 0.30386E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3616226160E-04 after 2510 steps, step: 0.29372E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5548887017E-04 after 2511 steps, step: 0.42684E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3337949216E-04 after 2512 steps, step: 0.13819E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3044526477E-04 after 2513 steps, step: 0.15305E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3849238001E-04 after 2514 steps, step: 0.16833E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4490526176E-04 after 2515 steps, step: 0.35992E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2894352163E-04 after 2516 steps, step: 0.24036E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2809713040E-04 after 2517 steps, step: 0.23053E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3750499410E-04 after 2518 steps, step: 0.20867E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3189335281E-04 after 2519 steps, step: 0.23039E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3433478839E-04 after 2520 steps, step: 0.33385E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3407120496E-04 after 2521 steps, step: 0.22742E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2922777549E-04 after 2522 steps, step: 0.10483E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3396267155E-04 after 2523 steps, step: 0.24619E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4649389314E-04 after 2524 steps, step: 0.28088E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2966852358E-04 after 2525 steps, step: 0.15209E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2641228014E-04 after 2526 steps, step: 0.25021E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3090227647E-04 after 2527 steps, step: 0.18488E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4752314544E-04 after 2528 steps, step: 0.43857E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3129987327E-04 after 2529 steps, step: 0.16584E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2822908736E-04 after 2530 steps, step: 0.84681E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3670930212E-04 after 2531 steps, step: 0.23055E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5364848436E-04 after 2532 steps, step: 0.34015E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2946611755E-04 after 2533 steps, step: 0.13662E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2624024916E-04 after 2534 steps, step: 0.28218E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2905287283E-04 after 2535 steps, step: 0.18388E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7275080239E-04 after 2536 steps, step: 0.46270E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2712430677E-04 after 2537 steps, step: 0.18315E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2277262225E-04 after 2538 steps, step: 0.76585E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2827208508E-04 after 2539 steps, step: 0.16367E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5891473340E-04 after 2540 steps, step: 0.30316E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2750096026E-04 after 2541 steps, step: 0.14593E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1924783104E-04 after 2542 steps, step: 0.19588E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2228264411E-04 after 2543 steps, step: 0.16251E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3773355501E-04 after 2544 steps, step: 0.23641E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2215247390E-04 after 2545 steps, step: 0.24845E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1658996247E-04 after 2546 steps, step: 0.58670E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2456692998E-04 after 2547 steps, step: 0.13274E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3582889435E-04 after 2548 steps, step: 0.16625E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2412744860E-04 after 2549 steps, step: 0.11282E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2012768925E-04 after 2550 steps, step: 0.32838E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2327395997E-04 after 2551 steps, step: 0.13639E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2052138775E-04 after 2552 steps, step: 0.19997E-04 mylbfgs> Energy and RMS force= -1046.325074 0.6471529854E-04 after 2553 steps, step: 0.28409E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1996442805E-04 after 2554 steps, step: 0.64529E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1403942117E-04 after 2555 steps, step: 0.53809E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1854245368E-04 after 2556 steps, step: 0.11444E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2195046828E-04 after 2557 steps, step: 0.16788E-04 mylbfgs> Energy and RMS force= -1046.325074 0.6531663252E-04 after 2558 steps, step: 0.43519E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1809790034E-04 after 2559 steps, step: 0.74354E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1555895327E-04 after 2560 steps, step: 0.46464E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2059595065E-04 after 2561 steps, step: 0.12045E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4265030625E-04 after 2562 steps, step: 0.18993E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2034351754E-04 after 2563 steps, step: 0.12905E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1540851402E-04 after 2564 steps, step: 0.12466E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1837393530E-04 after 2565 steps, step: 0.11687E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3966287883E-04 after 2566 steps, step: 0.21878E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1699806754E-04 after 2567 steps, step: 0.10325E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1382546986E-04 after 2568 steps, step: 0.82316E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1630861755E-04 after 2569 steps, step: 0.93284E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2315193637E-04 after 2570 steps, step: 0.14240E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2723461899E-04 after 2571 steps, step: 0.24792E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1371758169E-04 after 2572 steps, step: 0.39048E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1650152816E-04 after 2573 steps, step: 0.62092E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1961311180E-04 after 2574 steps, step: 0.87114E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5421745178E-04 after 2575 steps, step: 0.27066E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1758339529E-04 after 2576 steps, step: 0.83071E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1343711630E-04 after 2577 steps, step: 0.51726E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1784989340E-04 after 2578 steps, step: 0.12164E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2573895274E-04 after 2579 steps, step: 0.16476E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2067859669E-04 after 2580 steps, step: 0.23692E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1426257984E-04 after 2581 steps, step: 0.88050E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1844159471E-04 after 2582 steps, step: 0.11435E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2144874253E-04 after 2583 steps, step: 0.76185E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1741852578E-04 after 2584 steps, step: 0.12421E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3935115105E-04 after 2585 steps, step: 0.24135E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1476905556E-04 after 2586 steps, step: 0.32000E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1296950555E-04 after 2587 steps, step: 0.16864E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1484018551E-04 after 2588 steps, step: 0.79211E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2109414240E-04 after 2589 steps, step: 0.10990E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1421456789E-04 after 2590 steps, step: 0.14557E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1139228779E-04 after 2591 steps, step: 0.63416E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1505925703E-04 after 2592 steps, step: 0.10022E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1772826577E-04 after 2593 steps, step: 0.80212E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1491263404E-04 after 2594 steps, step: 0.95023E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2283065379E-04 after 2595 steps, step: 0.17497E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1398130027E-04 after 2596 steps, step: 0.48202E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1363007563E-04 after 2597 steps, step: 0.38356E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1611625422E-04 after 2598 steps, step: 0.10975E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2879789261E-04 after 2599 steps, step: 0.16203E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1586495285E-04 after 2600 steps, step: 0.89477E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1308103514E-04 after 2601 steps, step: 0.10413E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1631812331E-04 after 2602 steps, step: 0.97777E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2791736335E-04 after 2603 steps, step: 0.17417E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1536504286E-04 after 2604 steps, step: 0.10507E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1222632479E-04 after 2605 steps, step: 0.72853E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1583785398E-04 after 2606 steps, step: 0.10123E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2193342582E-04 after 2607 steps, step: 0.12971E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1364680458E-04 after 2608 steps, step: 0.66697E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1218312660E-04 after 2609 steps, step: 0.12384E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1500899722E-04 after 2610 steps, step: 0.76819E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1648315689E-04 after 2611 steps, step: 0.15613E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1722466243E-04 after 2612 steps, step: 0.10041E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1264275703E-04 after 2613 steps, step: 0.59740E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1284866603E-04 after 2614 steps, step: 0.64408E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1764874298E-04 after 2615 steps, step: 0.90763E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1202658843E-04 after 2616 steps, step: 0.10136E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1119536955E-04 after 2617 steps, step: 0.11293E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1665005659E-04 after 2618 steps, step: 0.10411E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1231464675E-04 after 2619 steps, step: 0.58196E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1123720829E-04 after 2620 steps, step: 0.82389E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1774717153E-04 after 2621 steps, step: 0.95637E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1228055867E-04 after 2622 steps, step: 0.67418E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1108478283E-04 after 2623 steps, step: 0.77621E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1441672450E-04 after 2624 steps, step: 0.10567E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1598808867E-04 after 2625 steps, step: 0.11963E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1182411317E-04 after 2626 steps, step: 0.51465E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1194934584E-04 after 2627 steps, step: 0.87012E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1538189947E-04 after 2628 steps, step: 0.82169E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1178197017E-04 after 2629 steps, step: 0.97003E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1446543206E-04 after 2630 steps, step: 0.14553E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1313070344E-04 after 2631 steps, step: 0.83310E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1105299446E-04 after 2632 steps, step: 0.52215E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1383764040E-04 after 2633 steps, step: 0.13384E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1816421911E-04 after 2634 steps, step: 0.88375E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1064704515E-04 after 2635 steps, step: 0.29212E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8983776063E-05 after 2636 steps, step: 0.79018E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1026933388E-04 after 2637 steps, step: 0.70427E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2106302202E-04 after 2638 steps, step: 0.16477E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9101640008E-05 after 2639 steps, step: 0.11948E-04 mylbfgs> Energy and RMS force= -1046.325074 0.6923500192E-05 after 2640 steps, step: 0.25792E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9193550102E-05 after 2641 steps, step: 0.48410E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1555611328E-04 after 2642 steps, step: 0.74807E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9281418733E-05 after 2643 steps, step: 0.36682E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7428254270E-05 after 2644 steps, step: 0.95873E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8503540233E-05 after 2645 steps, step: 0.51962E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2134052804E-04 after 2646 steps, step: 0.12875E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7193050300E-05 after 2647 steps, step: 0.33531E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6020006040E-05 after 2648 steps, step: 0.36475E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7539740143E-05 after 2649 steps, step: 0.61139E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1380750461E-04 after 2650 steps, step: 0.72192E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6957410690E-05 after 2651 steps, step: 0.51208E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5294410541E-05 after 2652 steps, step: 0.54118E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6771278551E-05 after 2653 steps, step: 0.47769E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1184272315E-04 after 2654 steps, step: 0.67983E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6619717820E-05 after 2655 steps, step: 0.35443E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5626003604E-05 after 2656 steps, step: 0.40578E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7324498530E-05 after 2657 steps, step: 0.43199E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1191086521E-04 after 2658 steps, step: 0.57640E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6802495958E-05 after 2659 steps, step: 0.27377E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5988515610E-05 after 2660 steps, step: 0.50157E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6938498932E-05 after 2661 steps, step: 0.41099E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1445777607E-04 after 2662 steps, step: 0.73418E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6331727474E-05 after 2663 steps, step: 0.23270E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5572137724E-05 after 2664 steps, step: 0.27097E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6802382846E-05 after 2665 steps, step: 0.41195E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9214935174E-05 after 2666 steps, step: 0.69643E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9768919737E-05 after 2667 steps, step: 0.10651E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5388749817E-05 after 2668 steps, step: 0.25125E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5970545425E-05 after 2669 steps, step: 0.32675E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6825547549E-05 after 2670 steps, step: 0.32747E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1324325917E-04 after 2671 steps, step: 0.72522E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5042039555E-05 after 2672 steps, step: 0.22410E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4660165266E-05 after 2673 steps, step: 0.16149E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5890461502E-05 after 2674 steps, step: 0.28063E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1194953758E-04 after 2675 steps, step: 0.54295E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5422355482E-05 after 2676 steps, step: 0.31294E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4052211616E-05 after 2677 steps, step: 0.34868E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5015638992E-05 after 2678 steps, step: 0.32109E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7502549356E-05 after 2679 steps, step: 0.39177E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5748809795E-05 after 2680 steps, step: 0.44469E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3800664126E-05 after 2681 steps, step: 0.17821E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5046885092E-05 after 2682 steps, step: 0.33746E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6383957531E-05 after 2683 steps, step: 0.21838E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5076182462E-05 after 2684 steps, step: 0.26643E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8107206120E-05 after 2685 steps, step: 0.55875E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5022396662E-05 after 2686 steps, step: 0.28022E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4389213876E-05 after 2687 steps, step: 0.15921E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6449064749E-05 after 2688 steps, step: 0.59117E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8048660376E-05 after 2689 steps, step: 0.39761E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3897740088E-05 after 2690 steps, step: 0.16007E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3033520366E-05 after 2691 steps, step: 0.21426E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4064733985E-05 after 2692 steps, step: 0.28918E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4407010712E-05 after 2693 steps, step: 0.35865E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1893797643E-04 after 2694 steps, step: 0.84266E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3507890716E-05 after 2695 steps, step: 0.23504E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2672193509E-05 after 2696 steps, step: 0.95976E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3591942703E-05 after 2697 steps, step: 0.30770E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4731345437E-05 after 2698 steps, step: 0.34192E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9787913517E-05 after 2699 steps, step: 0.88050E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3520508391E-05 after 2700 steps, step: 0.12631E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3512748218E-05 after 2701 steps, step: 0.11076E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4595866569E-05 after 2702 steps, step: 0.21636E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1051630366E-04 after 2703 steps, step: 0.47910E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4713147144E-05 after 2704 steps, step: 0.26488E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3646898919E-05 after 2705 steps, step: 0.29524E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4424601971E-05 after 2706 steps, step: 0.31441E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5902856277E-05 after 2707 steps, step: 0.45277E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9716881052E-05 after 2708 steps, step: 0.72245E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3934998687E-05 after 2709 steps, step: 0.17150E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3929835773E-05 after 2710 steps, step: 0.22968E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4796927155E-05 after 2711 steps, step: 0.28457E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9766404031E-05 after 2712 steps, step: 0.60101E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4702196868E-05 after 2713 steps, step: 0.46967E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3815951095E-05 after 2714 steps, step: 0.31425E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4886209374E-05 after 2715 steps, step: 0.43340E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8441325601E-05 after 2716 steps, step: 0.51860E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4982794873E-05 after 2717 steps, step: 0.30040E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3834341960E-05 after 2718 steps, step: 0.29051E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4637636324E-05 after 2719 steps, step: 0.25721E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8132398297E-05 after 2720 steps, step: 0.50596E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4251167096E-05 after 2721 steps, step: 0.25887E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3520178567E-05 after 2722 steps, step: 0.27906E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4251482608E-05 after 2723 steps, step: 0.32792E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6919623684E-05 after 2724 steps, step: 0.48677E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3721661399E-05 after 2725 steps, step: 0.19608E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3104669076E-05 after 2726 steps, step: 0.20619E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3825946430E-05 after 2727 steps, step: 0.18742E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6523103432E-05 after 2728 steps, step: 0.41477E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4176351473E-05 after 2729 steps, step: 0.26338E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3631949159E-05 after 2730 steps, step: 0.26607E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4626957090E-05 after 2731 steps, step: 0.32771E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6303950441E-05 after 2732 steps, step: 0.43590E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3979803537E-05 after 2733 steps, step: 0.16298E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3493606397E-05 after 2734 steps, step: 0.26303E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4266340674E-05 after 2735 steps, step: 0.19798E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3604674871E-05 after 2736 steps, step: 0.34236E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4340616420E-05 after 2737 steps, step: 0.31762E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3238874217E-05 after 2738 steps, step: 0.25397E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3118261196E-05 after 2739 steps, step: 0.14631E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4925718660E-05 after 2740 steps, step: 0.30306E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3799475281E-05 after 2741 steps, step: 0.23461E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3023394151E-05 after 2742 steps, step: 0.11886E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3643444262E-05 after 2743 steps, step: 0.31702E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4847867166E-05 after 2744 steps, step: 0.28527E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3349061084E-05 after 2745 steps, step: 0.17053E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3182690455E-05 after 2746 steps, step: 0.33504E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3647617684E-05 after 2747 steps, step: 0.16669E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3541524808E-05 after 2748 steps, step: 0.21081E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7867178158E-05 after 2749 steps, step: 0.46930E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2907320744E-05 after 2750 steps, step: 0.13117E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2575143381E-05 after 2751 steps, step: 0.11340E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3250030976E-05 after 2752 steps, step: 0.27607E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6628458194E-05 after 2753 steps, step: 0.37592E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3288247658E-05 after 2754 steps, step: 0.18636E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2225562706E-05 after 2755 steps, step: 0.21473E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2563774758E-05 after 2756 steps, step: 0.16233E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5051664868E-05 after 2757 steps, step: 0.28157E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2461547618E-05 after 2758 steps, step: 0.15237E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2003569605E-05 after 2759 steps, step: 0.13246E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2484239672E-05 after 2760 steps, step: 0.19273E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5129255739E-05 after 2761 steps, step: 0.29066E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2476504922E-05 after 2762 steps, step: 0.90182E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1998616873E-05 after 2763 steps, step: 0.13513E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2314218555E-05 after 2764 steps, step: 0.14128E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3350089843E-05 after 2765 steps, step: 0.24790E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3877958927E-05 after 2766 steps, step: 0.38533E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1846528637E-05 after 2767 steps, step: 0.50625E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2084826252E-05 after 2768 steps, step: 0.49847E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2579513057E-05 after 2769 steps, step: 0.95520E-06 mylbfgs> Energy and RMS force= -1046.325074 0.5959218163E-05 after 2770 steps, step: 0.30685E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2086717590E-05 after 2771 steps, step: 0.11938E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1821953825E-05 after 2772 steps, step: 0.95445E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2245587761E-05 after 2773 steps, step: 0.15598E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3070062730E-05 after 2774 steps, step: 0.21644E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3735520249E-05 after 2775 steps, step: 0.30867E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1701223945E-05 after 2776 steps, step: 0.61628E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1898104406E-05 after 2777 steps, step: 0.61410E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2363678340E-05 after 2778 steps, step: 0.90293E-06 mylbfgs> Energy and RMS force= -1046.325074 0.5259779305E-05 after 2779 steps, step: 0.28707E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2081706134E-05 after 2780 steps, step: 0.14509E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1688444445E-05 after 2781 steps, step: 0.12061E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2094741485E-05 after 2782 steps, step: 0.16716E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2765057761E-05 after 2783 steps, step: 0.18653E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2947374383E-05 after 2784 steps, step: 0.24636E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1476983320E-05 after 2785 steps, step: 0.60901E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1671525541E-05 after 2786 steps, step: 0.75253E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1982919374E-05 after 2787 steps, step: 0.61196E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3832256408E-05 after 2788 steps, step: 0.20869E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1457752690E-05 after 2789 steps, step: 0.97060E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1331311145E-05 after 2790 steps, step: 0.81380E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1661956397E-05 after 2791 steps, step: 0.11226E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2709308744E-05 after 2792 steps, step: 0.14633E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1569279714E-05 after 2793 steps, step: 0.11310E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1223424756E-05 after 2794 steps, step: 0.65192E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1814224739E-05 after 2795 steps, step: 0.82586E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1982441826E-05 after 2796 steps, step: 0.75558E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1536941161E-05 after 2797 steps, step: 0.90100E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2260973656E-05 after 2798 steps, step: 0.20974E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1626866786E-05 after 2799 steps, step: 0.68799E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1461148031E-05 after 2800 steps, step: 0.29299E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1854136256E-05 after 2801 steps, step: 0.12219E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2524083382E-05 after 2802 steps, step: 0.99398E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1316084891E-05 after 2803 steps, step: 0.14316E-06 mylbfgs> Energy and RMS force= -1046.325074 0.9980028719E-06 after 2804 steps, step: 0.51436E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0005879095 mylbfgs> Final energy is -1046.3250735724521 Plus side of path: 2805 steps. Energy= -1046.325074 time= 156.12 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40084921899 -1034.40521279952 -0.837546112825294E-02 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40521279953 -1034.40758698623 -0.107496478333360E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40758698624 -1034.40852333174 -0.116859933414162E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40852333175 -1034.40877348627 -0.119361478728024E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40877348627 -1034.40876977114 -0.119361478737119E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40871284419 -1034.40877348626 -0.119361478614337E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40877348626 -1034.40878757552 -0.119502371298950E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878757552 -1034.40878682709 -0.119502371242106E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878434251 -1034.40878757553 -0.119502371362614E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878757555 -1034.40878815447 -0.119508160737496E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878815448 -1034.40878797969 -0.119508160894384E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878805864 -1034.40878815449 -0.119508160935311E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878815447 -1034.40878813594 -0.119508160760233E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878813620 -1034.40878815448 -0.119508160871646E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878815448 -1034.40878815442 -0.119508160821624E-01 golden> energy at ts, C and D and diff= -1034.39683733839 -1034.40878815019 -1034.40878815448 -0.119508160839814E-01 path> golden section - pushoff, energy, delta, step: -1034.40878815448 -0.119508160839814E-01 -1.85228955091218 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1034.408788 0.9492909627E-01 after 0 steps energy increase: -1034.40878815515 to -1027.60033144061 decreasing step to 0.10000000E-01 energy increase: -1034.40878815515 to -1034.37186058294 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1034.411544 0.6300713781E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1034.415313 0.4318946205E-01 after 2 steps, step: 0.25719E-02 mylbfgs> Energy and RMS force= -1034.416929 0.3142448848E-01 after 3 steps, step: 0.22134E-02 mylbfgs> Energy and RMS force= -1034.417093 0.4989310978E-01 after 4 steps, step: 0.19117E-02 mylbfgs> Energy and RMS force= -1034.417641 0.1756215155E-01 after 5 steps, step: 0.57903E-03 mylbfgs> Energy and RMS force= -1034.417841 0.1396484300E-01 after 6 steps, step: 0.41686E-03 mylbfgs> Energy and RMS force= -1034.418284 0.1843055954E-01 after 7 steps, step: 0.15434E-02 mylbfgs> Energy and RMS force= -1034.418635 0.1822615966E-01 after 8 steps, step: 0.17311E-02 energy increase: -1034.41863491039 to -1034.41824205183 decreasing step to 0.32437702E-03 mylbfgs> Energy and RMS force= -1034.418703 0.1563660841E-01 after 9 steps, step: 0.32438E-03 mylbfgs> Energy and RMS force= -1034.418928 0.9303543099E-02 after 10 steps, step: 0.17188E-02 mylbfgs> Energy and RMS force= -1034.419051 0.8568634010E-02 after 11 steps, step: 0.77976E-03 mylbfgs> Energy and RMS force= -1034.419287 0.1413939812E-01 after 12 steps, step: 0.21723E-02 mylbfgs> Energy and RMS force= -1034.419212 0.3367105630E-01 after 13 steps, step: 0.23731E-02 mylbfgs> Energy and RMS force= -1034.419460 0.9072568105E-02 after 14 steps, step: 0.87037E-03 mylbfgs> Energy and RMS force= -1034.419517 0.6852313447E-02 after 15 steps, step: 0.26397E-03 mylbfgs> Energy and RMS force= -1034.419645 0.1011375019E-01 after 16 steps, step: 0.12507E-02 mylbfgs> Energy and RMS force= -1034.419759 0.1025212957E-01 after 17 steps, step: 0.14611E-02 energy increase: -1034.41975862412 to -1034.41965161355 decreasing step to 0.33857704E-03 mylbfgs> Energy and RMS force= -1034.419790 0.1049336840E-01 after 18 steps, step: 0.33858E-03 mylbfgs> Energy and RMS force= -1034.419952 0.6658315086E-02 after 19 steps, step: 0.29979E-02 mylbfgs> Energy and RMS force= -1034.420008 0.1158068486E-01 after 20 steps, step: 0.11589E-02 mylbfgs> Energy and RMS force= -1034.420065 0.5768957849E-02 after 21 steps, step: 0.65909E-03 mylbfgs> Energy and RMS force= -1034.420094 0.4663882420E-02 after 22 steps, step: 0.39831E-03 mylbfgs> Energy and RMS force= -1034.420138 0.6681305899E-02 after 23 steps, step: 0.92848E-03 mylbfgs> Energy and RMS force= -1034.420178 0.8714542176E-02 after 24 steps, step: 0.14935E-02 mylbfgs> Energy and RMS force= -1034.420215 0.5097650328E-02 after 25 steps, step: 0.50790E-03 mylbfgs> Energy and RMS force= -1034.420256 0.4897346331E-02 after 26 steps, step: 0.90812E-03 mylbfgs> Energy and RMS force= -1034.420289 0.6958410024E-02 after 27 steps, step: 0.85485E-03 mylbfgs> Energy and RMS force= -1034.420336 0.6874159044E-02 after 28 steps, step: 0.16790E-02 mylbfgs> Energy and RMS force= -1034.420376 0.5813996900E-02 after 29 steps, step: 0.90467E-03 mylbfgs> Energy and RMS force= -1034.420417 0.5776678596E-02 after 30 steps, step: 0.95775E-03 mylbfgs> Energy and RMS force= -1034.420461 0.7218186070E-02 after 31 steps, step: 0.11080E-02 mylbfgs> Energy and RMS force= -1034.420520 0.7447343640E-02 after 32 steps, step: 0.18403E-02 mylbfgs> Energy and RMS force= -1034.420565 0.1031556140E-01 after 33 steps, step: 0.24861E-02 mylbfgs> Energy and RMS force= -1034.420610 0.5099267017E-02 after 34 steps, step: 0.63512E-03 mylbfgs> Energy and RMS force= -1034.420641 0.5193155415E-02 after 35 steps, step: 0.53195E-03 mylbfgs> Energy and RMS force= -1034.420681 0.6214998608E-02 after 36 steps, step: 0.11242E-02 mylbfgs> Energy and RMS force= -1034.420693 0.1526355803E-01 after 37 steps, step: 0.26458E-02 mylbfgs> Energy and RMS force= -1034.420752 0.4773592485E-02 after 38 steps, step: 0.25862E-03 mylbfgs> Energy and RMS force= -1034.420770 0.3682213653E-02 after 39 steps, step: 0.35259E-03 mylbfgs> Energy and RMS force= -1034.420795 0.4639508153E-02 after 40 steps, step: 0.90238E-03 mylbfgs> Energy and RMS force= -1034.420831 0.5617037746E-02 after 41 steps, step: 0.13565E-02 mylbfgs> Energy and RMS force= -1034.420828 0.1647129215E-01 after 42 steps, step: 0.34387E-02 mylbfgs> Energy and RMS force= -1034.420897 0.4503076902E-02 after 43 steps, step: 0.45691E-03 mylbfgs> Energy and RMS force= -1034.420916 0.3994799768E-02 after 44 steps, step: 0.18670E-03 mylbfgs> Energy and RMS force= -1034.420951 0.5273954905E-02 after 45 steps, step: 0.97738E-03 mylbfgs> Energy and RMS force= -1034.420997 0.6181691880E-02 after 46 steps, step: 0.18464E-02 mylbfgs> Energy and RMS force= -1034.420974 0.1794931020E-01 after 47 steps, step: 0.45662E-02 mylbfgs> Energy and RMS force= -1034.421059 0.3893230492E-02 after 48 steps, step: 0.10276E-02 mylbfgs> Energy and RMS force= -1034.421072 0.3377442065E-02 after 49 steps, step: 0.14800E-03 mylbfgs> Energy and RMS force= -1034.421102 0.4874608415E-02 after 50 steps, step: 0.10248E-02 mylbfgs> Energy and RMS force= -1034.421122 0.1057028134E-01 after 51 steps, step: 0.17437E-02 mylbfgs> Energy and RMS force= -1034.421155 0.5153146786E-02 after 52 steps, step: 0.88327E-03 mylbfgs> Energy and RMS force= -1034.421182 0.4043493142E-02 after 53 steps, step: 0.12084E-02 mylbfgs> Energy and RMS force= -1034.421205 0.5034576202E-02 after 54 steps, step: 0.11931E-02 mylbfgs> Energy and RMS force= -1034.421253 0.5962791520E-02 after 55 steps, step: 0.22870E-02 mylbfgs> Energy and RMS force= -1034.421180 0.2634724366E-01 after 56 steps, step: 0.47928E-02 mylbfgs> Energy and RMS force= -1034.421319 0.5050010068E-02 after 57 steps, step: 0.10595E-02 mylbfgs> Energy and RMS force= -1034.421335 0.3486048253E-02 after 58 steps, step: 0.16308E-03 mylbfgs> Energy and RMS force= -1034.421366 0.4345064784E-02 after 59 steps, step: 0.10247E-02 mylbfgs> Energy and RMS force= -1034.421398 0.4998073777E-02 after 60 steps, step: 0.15168E-02 mylbfgs> Energy and RMS force= -1034.421377 0.2061065947E-01 after 61 steps, step: 0.47629E-02 mylbfgs> Energy and RMS force= -1034.421473 0.4496592971E-02 after 62 steps, step: 0.28517E-03 mylbfgs> Energy and RMS force= -1034.421489 0.3187304287E-02 after 63 steps, step: 0.29058E-03 mylbfgs> Energy and RMS force= -1034.421516 0.4265193529E-02 after 64 steps, step: 0.13861E-02 mylbfgs> Energy and RMS force= -1034.421542 0.8191402535E-02 after 65 steps, step: 0.18774E-02 mylbfgs> Energy and RMS force= -1034.421578 0.5251100971E-02 after 66 steps, step: 0.18948E-02 mylbfgs> Energy and RMS force= -1034.421620 0.3978378620E-02 after 67 steps, step: 0.21447E-02 mylbfgs> Energy and RMS force= -1034.421660 0.5343823421E-02 after 68 steps, step: 0.22294E-02 mylbfgs> Energy and RMS force= -1034.421679 0.1262044718E-01 after 69 steps, step: 0.39095E-02 mylbfgs> Energy and RMS force= -1034.421727 0.5138126960E-02 after 70 steps, step: 0.25136E-03 mylbfgs> Energy and RMS force= -1034.421755 0.4470400453E-02 after 71 steps, step: 0.54398E-03 mylbfgs> Energy and RMS force= -1034.421789 0.5788222244E-02 after 72 steps, step: 0.16409E-02 mylbfgs> Energy and RMS force= -1034.421842 0.7857204599E-02 after 73 steps, step: 0.31649E-02 mylbfgs> Energy and RMS force= -1034.421897 0.1012277166E-01 after 74 steps, step: 0.68026E-02 mylbfgs> Energy and RMS force= -1034.421958 0.5464424675E-02 after 75 steps, step: 0.14294E-02 mylbfgs> Energy and RMS force= -1034.422012 0.6709244739E-02 after 76 steps, step: 0.19024E-02 mylbfgs> Energy and RMS force= -1034.422061 0.8010413885E-02 after 77 steps, step: 0.25597E-02 mylbfgs> Energy and RMS force= -1034.422111 0.1360914441E-01 after 78 steps, step: 0.68700E-02 mylbfgs> Energy and RMS force= -1034.422180 0.5396867211E-02 after 79 steps, step: 0.13450E-02 mylbfgs> Energy and RMS force= -1034.422217 0.5764698047E-02 after 80 steps, step: 0.12716E-02 mylbfgs> Energy and RMS force= -1034.422260 0.6618644942E-02 after 81 steps, step: 0.23745E-02 mylbfgs> Energy and RMS force= -1034.422336 0.1030181665E-01 after 82 steps, step: 0.53481E-02 mylbfgs> Energy and RMS force= -1034.422394 0.1016780712E-01 after 83 steps, step: 0.77364E-02 mylbfgs> Energy and RMS force= -1034.422450 0.5522097303E-02 after 84 steps, step: 0.27286E-03 mylbfgs> Energy and RMS force= -1034.422507 0.7135541031E-02 after 85 steps, step: 0.11935E-02 mylbfgs> Energy and RMS force= -1034.422572 0.9111681519E-02 after 86 steps, step: 0.32228E-02 mylbfgs> Energy and RMS force= -1034.422644 0.1798992950E-01 after 87 steps, step: 0.97880E-02 mylbfgs> Energy and RMS force= -1034.422756 0.6716830278E-02 after 88 steps, step: 0.42977E-02 mylbfgs> Energy and RMS force= -1034.422799 0.5676457979E-02 after 89 steps, step: 0.20319E-02 mylbfgs> Energy and RMS force= -1034.422854 0.7339260889E-02 after 90 steps, step: 0.36066E-02 mylbfgs> Energy and RMS force= -1034.422912 0.1357126461E-01 after 91 steps, step: 0.63115E-02 mylbfgs> Energy and RMS force= -1034.422991 0.8361714149E-02 after 92 steps, step: 0.37267E-02 mylbfgs> Energy and RMS force= -1034.423077 0.6800960567E-02 after 93 steps, step: 0.42091E-02 mylbfgs> Energy and RMS force= -1034.423148 0.8124122754E-02 after 94 steps, step: 0.39654E-02 mylbfgs> Energy and RMS force= -1034.423233 0.1444481059E-01 after 95 steps, step: 0.80036E-02 mylbfgs> Energy and RMS force= -1034.423337 0.9015694487E-02 after 96 steps, step: 0.55304E-02 mylbfgs> Energy and RMS force= -1034.423433 0.7987988798E-02 after 97 steps, step: 0.47537E-02 mylbfgs> Energy and RMS force= -1034.423535 0.1202872358E-01 after 98 steps, step: 0.72800E-02 mylbfgs> Energy and RMS force= -1034.423627 0.1162086520E-01 after 99 steps, step: 0.73255E-02 mylbfgs> Energy and RMS force= -1034.423710 0.8268376648E-02 after 100 steps, step: 0.38388E-02 mylbfgs> Energy and RMS force= -1034.423814 0.8817881378E-02 after 101 steps, step: 0.68650E-02 mylbfgs> Energy and RMS force= -1034.423858 0.1244316382E-01 after 102 steps, step: 0.48499E-02 mylbfgs> Energy and RMS force= -1034.423911 0.8495230425E-02 after 103 steps, step: 0.10453E-02 mylbfgs> Energy and RMS force= -1034.424040 0.8287857384E-02 after 104 steps, step: 0.60086E-02 mylbfgs> Energy and RMS force= -1034.424116 0.9072465410E-02 after 105 steps, step: 0.54178E-02 mylbfgs> Energy and RMS force= -1034.424289 0.1583272129E-01 after 106 steps, step: 0.14014E-01 mylbfgs> Energy and RMS force= -1034.424441 0.1231302831E-01 after 107 steps, step: 0.19047E-01 mylbfgs> Energy and RMS force= -1034.424553 0.7225195439E-02 after 108 steps, step: 0.53723E-03 mylbfgs> Energy and RMS force= -1034.424669 0.9069461056E-02 after 109 steps, step: 0.21781E-02 mylbfgs> Energy and RMS force= -1034.424742 0.1678530855E-01 after 110 steps, step: 0.66211E-02 mylbfgs> Energy and RMS force= -1034.424852 0.1079989722E-01 after 111 steps, step: 0.49555E-02 mylbfgs> Energy and RMS force= -1034.425040 0.8530968811E-02 after 112 steps, step: 0.15113E-01 mylbfgs> Energy and RMS force= -1034.425136 0.9445182448E-02 after 113 steps, step: 0.81068E-02 mylbfgs> Energy and RMS force= -1034.425158 0.3050702078E-01 after 114 steps, step: 0.22540E-01 mylbfgs> Energy and RMS force= -1034.425401 0.8242718363E-02 after 115 steps, step: 0.61171E-03 mylbfgs> Energy and RMS force= -1034.425463 0.7001556593E-02 after 116 steps, step: 0.16946E-02 mylbfgs> Energy and RMS force= -1034.425589 0.1009386617E-01 after 117 steps, step: 0.28561E-02 mylbfgs> Energy and RMS force= -1034.425710 0.2070087823E-01 after 118 steps, step: 0.10580E-01 mylbfgs> Energy and RMS force= -1034.425879 0.1166970832E-01 after 119 steps, step: 0.97178E-02 mylbfgs> Energy and RMS force= -1034.426040 0.8519339771E-02 after 120 steps, step: 0.14609E-01 mylbfgs> Energy and RMS force= -1034.426166 0.9885167194E-02 after 121 steps, step: 0.12148E-01 mylbfgs> Energy and RMS force= -1034.426319 0.1912312521E-01 after 122 steps, step: 0.18159E-01 mylbfgs> Energy and RMS force= -1034.426510 0.1140185649E-01 after 123 steps, step: 0.12981E-01 mylbfgs> Energy and RMS force= -1034.426671 0.1003741943E-01 after 124 steps, step: 0.40268E-02 mylbfgs> Energy and RMS force= -1034.426882 0.1747854221E-01 after 125 steps, step: 0.85630E-02 mylbfgs> Energy and RMS force= -1034.427072 0.1665185336E-01 after 126 steps, step: 0.11346E-01 mylbfgs> Energy and RMS force= -1034.427262 0.1382833702E-01 after 127 steps, step: 0.10495E-01 mylbfgs> Energy and RMS force= -1034.427661 0.1909071934E-01 after 128 steps, step: 0.36350E-01 mylbfgs> Energy and RMS force= -1034.427855 0.2559728771E-01 after 129 steps, step: 0.26662E-01 mylbfgs> Energy and RMS force= -1034.428077 0.1604569966E-01 after 130 steps, step: 0.30295E-02 mylbfgs> Energy and RMS force= -1034.428481 0.1473620396E-01 after 131 steps, step: 0.15874E-01 mylbfgs> Energy and RMS force= -1034.428756 0.1748786805E-01 after 132 steps, step: 0.17465E-01 mylbfgs> Energy and RMS force= -1034.429438 0.2816527197E-01 after 133 steps, step: 0.52811E-01 mylbfgs> Energy and RMS force= -1034.429776 0.3728583740E-01 after 134 steps, step: 0.81406E-01 mylbfgs> Energy and RMS force= -1034.430327 0.1455434042E-01 after 135 steps, step: 0.13361E-01 mylbfgs> Energy and RMS force= -1034.430618 0.1510011110E-01 after 136 steps, step: 0.15325E-02 mylbfgs> Energy and RMS force= -1034.431010 0.2121543281E-01 after 137 steps, step: 0.17938E-01 mylbfgs> Energy and RMS force= -1034.431514 0.4374738883E-01 after 138 steps, step: 0.53720E-01 mylbfgs> Energy and RMS force= -1034.432231 0.2241424817E-01 after 139 steps, step: 0.39627E-01 mylbfgs> Energy and RMS force= -1034.432793 0.1929841356E-01 after 140 steps, step: 0.40263E-01 mylbfgs> Energy and RMS force= -1034.433336 0.2183189654E-01 after 141 steps, step: 0.44548E-01 mylbfgs> Energy and RMS force= -1034.434145 0.2769383580E-01 after 142 steps, step: 0.65318E-01 mylbfgs> Energy and RMS force= -1034.434476 0.5224003162E-01 after 143 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.435337 0.1839709923E-01 after 144 steps, step: 0.16992E-01 mylbfgs> Energy and RMS force= -1034.435696 0.1795265393E-01 after 145 steps, step: 0.55780E-02 mylbfgs> Energy and RMS force= -1034.436233 0.2383707839E-01 after 146 steps, step: 0.13156E-01 mylbfgs> Energy and RMS force= -1034.437084 0.3832991074E-01 after 147 steps, step: 0.54019E-01 mylbfgs> Energy and RMS force= -1034.438069 0.2843547217E-01 after 148 steps, step: 0.84625E-01 mylbfgs> Energy and RMS force= -1034.438961 0.2220878847E-01 after 149 steps, step: 0.51292E-01 mylbfgs> Energy and RMS force= -1034.440221 0.3186020002E-01 after 150 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.441221 0.4534495673E-01 after 151 steps, step: 0.90877E-01 mylbfgs> Energy and RMS force= -1034.442200 0.3324861277E-01 after 152 steps, step: 0.37718E-01 mylbfgs> Energy and RMS force= -1034.443638 0.2773734227E-01 after 153 steps, step: 0.89851E-01 mylbfgs> Energy and RMS force= -1034.444637 0.3550179987E-01 after 154 steps, step: 0.16219E-01 mylbfgs> Energy and RMS force= -1034.446313 0.4100917300E-01 after 155 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.447909 0.4493486867E-01 after 156 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.449716 0.3229753231E-01 after 157 steps, step: 0.76721E-01 mylbfgs> Energy and RMS force= -1034.450956 0.3565892396E-01 after 158 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.452828 0.4091645469E-01 after 159 steps, step: 0.60877E-01 mylbfgs> Energy and RMS force= -1034.454485 0.4364624129E-01 after 160 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.456825 0.4182989384E-01 after 161 steps, step: 0.98581E-01 mylbfgs> Energy and RMS force= -1034.458426 0.4127693889E-01 after 162 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.460400 0.5232290914E-01 after 163 steps, step: 0.13170E-01 mylbfgs> Energy and RMS force= -1034.461976 0.4785767780E-01 after 164 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.464527 0.4310416285E-01 after 165 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.466520 0.3943066508E-01 after 166 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.469123 0.4281556969E-01 after 167 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.471630 0.5422991422E-01 after 168 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.474619 0.4886835805E-01 after 169 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.478200 0.5130585189E-01 after 170 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.481409 0.4470869793E-01 after 171 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.484344 0.4719147817E-01 after 172 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.487665 0.6758330638E-01 after 173 steps, step: 0.93991E-01 mylbfgs> Energy and RMS force= -1034.491184 0.5631330789E-01 after 174 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.494787 0.4627170867E-01 after 175 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.498476 0.5709974112E-01 after 176 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.502054 0.5198273597E-01 after 177 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.505470 0.5279743547E-01 after 178 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.509543 0.5790288611E-01 after 179 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.513967 0.5298216161E-01 after 180 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.517387 0.5026714264E-01 after 181 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.523660 0.5658535661E-01 after 182 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.525815 0.5473403300E-01 after 183 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.529261 0.5335913495E-01 after 184 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.532623 0.5521955920E-01 after 185 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.537138 0.5036974152E-01 after 186 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.541155 0.5410862017E-01 after 187 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.545882 0.4705788704E-01 after 188 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.549937 0.5430969951E-01 after 189 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.554554 0.4625136742E-01 after 190 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.558240 0.5196515186E-01 after 191 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.563360 0.4795411411E-01 after 192 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.566006 0.4699473905E-01 after 193 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.571595 0.5332242996E-01 after 194 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.573654 0.5591428649E-01 after 195 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.579158 0.6117824056E-01 after 196 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.582207 0.7569582340E-01 after 197 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.591426 0.7941059043E-01 after 198 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.595984 0.7695555505E-01 after 199 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.605917 0.7486673547E-01 after 200 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.612852 0.7478188709E-01 after 201 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.623932 0.6410736548E-01 after 202 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.633580 0.1033393431 after 203 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.642312 0.8539681495E-01 after 204 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.651787 0.8599586778E-01 after 205 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.660465 0.6158273360E-01 after 206 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.667503 0.5807810901E-01 after 207 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.675526 0.7994050504E-01 after 208 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.682830 0.6512737957E-01 after 209 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.689556 0.7617487748E-01 after 210 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.698806 0.6496435996E-01 after 211 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.706175 0.7228265068E-01 after 212 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.714849 0.6951441686E-01 after 213 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.724791 0.9910882222E-01 after 214 steps, step: 0.90541E-01 mylbfgs> Energy and RMS force= -1034.730571 0.6956382247E-01 after 215 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.737999 0.7088381509E-01 after 216 steps, step: 0.75819E-01 mylbfgs> Energy and RMS force= -1034.743967 0.6640540477E-01 after 217 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.752571 0.1023403776 after 218 steps, step: 0.34811E-01 mylbfgs> Energy and RMS force= -1034.759564 0.1079341515 after 219 steps, step: 0.86825E-01 mylbfgs> Energy and RMS force= -1034.765048 0.8136353315E-01 after 220 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.772356 0.6021714822E-01 after 221 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.777124 0.5489266965E-01 after 222 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.783530 0.6373894337E-01 after 223 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.789128 0.8082275450E-01 after 224 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.798284 0.7669333940E-01 after 225 steps, step: 0.94585E-01 mylbfgs> Energy and RMS force= -1034.801809 0.1640336840 after 226 steps, step: 0.63138E-01 mylbfgs> Energy and RMS force= -1034.810067 0.6499478743E-01 after 227 steps, step: 0.32137E-01 mylbfgs> Energy and RMS force= -1034.814816 0.5621577498E-01 after 228 steps, step: 0.28755E-01 mylbfgs> Energy and RMS force= -1034.820978 0.7209256964E-01 after 229 steps, step: 0.22842E-01 mylbfgs> Energy and RMS force= -1034.830894 0.1037782434 after 230 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.838904 0.7933434154E-01 after 231 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.845289 0.6620625295E-01 after 232 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.852692 0.7556084218E-01 after 233 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.859743 0.5754239303E-01 after 234 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.866743 0.6610571326E-01 after 235 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.873618 0.7378819503E-01 after 236 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.881043 0.7694203799E-01 after 237 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.886798 0.1010351119 after 238 steps, step: 0.86927E-01 mylbfgs> Energy and RMS force= -1034.893958 0.6258468211E-01 after 239 steps, step: 0.19940E-01 mylbfgs> Energy and RMS force= -1034.902899 0.7065347293E-01 after 240 steps, step: 0.37354E-01 mylbfgs> Energy and RMS force= -1034.909478 0.9810381953E-01 after 241 steps, step: 0.37138E-01 mylbfgs> Energy and RMS force= -1034.918612 0.8075978318E-01 after 242 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.925903 0.8124819073E-01 after 243 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.932022 0.6238854790E-01 after 244 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.939196 0.5905640099E-01 after 245 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.945129 0.6009015494E-01 after 246 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.952341 0.6151337365E-01 after 247 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.958432 0.8088954868E-01 after 248 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.966731 0.7086239149E-01 after 249 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.974947 0.9082853322E-01 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.985036 0.6577865282E-01 after 251 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.996608 0.1042035753 after 252 steps, step: 0.79164E-01 mylbfgs> Energy and RMS force= -1035.004508 0.1241559452 after 253 steps, step: 0.89522E-01 mylbfgs> Energy and RMS force= -1035.012523 0.7070476156E-01 after 254 steps, step: 0.47051E-01 mylbfgs> Energy and RMS force= -1035.020736 0.6005902867E-01 after 255 steps, step: 0.28646E-01 mylbfgs> Energy and RMS force= -1035.028028 0.8573012046E-01 after 256 steps, step: 0.33782E-01 mylbfgs> Energy and RMS force= -1035.033279 0.7658881326E-01 after 257 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.040330 0.6917997391E-01 after 258 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.046299 0.5432278378E-01 after 259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.052033 0.4916010460E-01 after 260 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.057633 0.6256693935E-01 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.062769 0.5756818957E-01 after 262 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.067449 0.6946406332E-01 after 263 steps, step: 0.63852E-01 mylbfgs> Energy and RMS force= -1035.074207 0.5864251690E-01 after 264 steps, step: 0.27722E-01 mylbfgs> Energy and RMS force= -1035.079355 0.1104090823 after 265 steps, step: 0.89279E-01 mylbfgs> Energy and RMS force= -1035.085586 0.5503152813E-01 after 266 steps, step: 0.97221E-01 mylbfgs> Energy and RMS force= -1035.089575 0.5447332187E-01 after 267 steps, step: 0.59584E-01 mylbfgs> Energy and RMS force= -1035.096505 0.7115180452E-01 after 268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.100195 0.6684913602E-01 after 269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.104599 0.5829412943E-01 after 270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.111361 0.8694220268E-01 after 271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.117024 0.5881848006E-01 after 272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.123939 0.6576990687E-01 after 273 steps, step: 0.63545E-01 mylbfgs> Energy and RMS force= -1035.129472 0.1032609339 after 274 steps, step: 0.83036E-01 mylbfgs> Energy and RMS force= -1035.136569 0.7061895167E-01 after 275 steps, step: 0.45275E-01 mylbfgs> Energy and RMS force= -1035.145887 0.6229889554E-01 after 276 steps, step: 0.59223E-01 mylbfgs> Energy and RMS force= -1035.150934 0.1086811755 after 277 steps, step: 0.65684E-01 mylbfgs> Energy and RMS force= -1035.157422 0.7435933224E-01 after 278 steps, step: 0.67726E-01 mylbfgs> Energy and RMS force= -1035.163237 0.5793638857E-01 after 279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.169805 0.5748903631E-01 after 280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.175822 0.5917145927E-01 after 281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.182150 0.6118280898E-01 after 282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.188097 0.7758307908E-01 after 283 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.195136 0.6565052295E-01 after 284 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.201641 0.7690094114E-01 after 285 steps, step: 0.92292E-01 mylbfgs> Energy and RMS force= -1035.208862 0.5834126360E-01 after 286 steps, step: 0.26536E-01 mylbfgs> Energy and RMS force= -1035.215023 0.5904185000E-01 after 287 steps, step: 0.30841E-01 mylbfgs> Energy and RMS force= -1035.220463 0.8967160767E-01 after 288 steps, step: 0.18076E-01 mylbfgs> Energy and RMS force= -1035.226545 0.6335058858E-01 after 289 steps, step: 0.51499E-01 mylbfgs> Energy and RMS force= -1035.233090 0.6154366201E-01 after 290 steps, step: 0.99916E-01 mylbfgs> Energy and RMS force= -1035.237578 0.6368807552E-01 after 291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.243220 0.6339415870E-01 after 292 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.249502 0.6144612876E-01 after 293 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.256765 0.7138923108E-01 after 294 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.264705 0.7853959156E-01 after 295 steps, step: 0.92128E-01 mylbfgs> Energy and RMS force= -1035.271551 0.8283532194E-01 after 296 steps, step: 0.31277E-01 mylbfgs> Energy and RMS force= -1035.278616 0.6477258662E-01 after 297 steps, step: 0.84678E-01 mylbfgs> Energy and RMS force= -1035.285001 0.7050201373E-01 after 298 steps, step: 0.42638E-01 mylbfgs> Energy and RMS force= -1035.292943 0.8161499388E-01 after 299 steps, step: 0.29538E-01 mylbfgs> Energy and RMS force= -1035.300801 0.7008497141E-01 after 300 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.307480 0.6206848273E-01 after 301 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.313557 0.6154342931E-01 after 302 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.320715 0.5638830530E-01 after 303 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.327700 0.6511252660E-01 after 304 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.334618 0.5987906124E-01 after 305 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.343589 0.8760769143E-01 after 306 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.352117 0.9112326688E-01 after 307 steps, step: 0.84889E-01 mylbfgs> Energy and RMS force= -1035.360776 0.6897640733E-01 after 308 steps, step: 0.22332E-01 mylbfgs> Energy and RMS force= -1035.371392 0.8415861710E-01 after 309 steps, step: 0.27621E-01 mylbfgs> Energy and RMS force= -1035.377320 0.1196510944 after 310 steps, step: 0.42579E-01 mylbfgs> Energy and RMS force= -1035.384660 0.7829843969E-01 after 311 steps, step: 0.68350E-01 mylbfgs> Energy and RMS force= -1035.391424 0.5422566032E-01 after 312 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.400238 0.6929150206E-01 after 313 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.404731 0.6240332476E-01 after 314 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.413567 0.8077574003E-01 after 315 steps, step: 0.90166E-01 mylbfgs> Energy and RMS force= -1035.418844 0.7975269376E-01 after 316 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.429638 0.7710599180E-01 after 317 steps, step: 0.45387E-01 mylbfgs> Energy and RMS force= -1035.435254 0.1024357370 after 318 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.442370 0.6168842513E-01 after 319 steps, step: 0.63890E-01 mylbfgs> Energy and RMS force= -1035.448828 0.5692712520E-01 after 320 steps, step: 0.41909E-01 mylbfgs> Energy and RMS force= -1035.455438 0.1018978744 after 321 steps, step: 0.83307E-01 mylbfgs> Energy and RMS force= -1035.462643 0.6062954406E-01 after 322 steps, step: 0.75280E-01 mylbfgs> Energy and RMS force= -1035.467810 0.5063696198E-01 after 323 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.472548 0.7115948914E-01 after 324 steps, step: 0.92671E-01 mylbfgs> Energy and RMS force= -1035.477451 0.5978585308E-01 after 325 steps, step: 0.53938E-01 mylbfgs> Energy and RMS force= -1035.483104 0.5681531885E-01 after 326 steps, step: 0.29573E-01 mylbfgs> Energy and RMS force= -1035.488729 0.8715643716E-01 after 327 steps, step: 0.57914E-01 mylbfgs> Energy and RMS force= -1035.494267 0.6063399741E-01 after 328 steps, step: 0.28392E-01 mylbfgs> Energy and RMS force= -1035.500712 0.6024630095E-01 after 329 steps, step: 0.46824E-01 mylbfgs> Energy and RMS force= -1035.507430 0.7110882378E-01 after 330 steps, step: 0.77098E-01 mylbfgs> Energy and RMS force= -1035.512631 0.6708590071E-01 after 331 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.518609 0.5371376725E-01 after 332 steps, step: 0.71533E-01 mylbfgs> Energy and RMS force= -1035.523593 0.7443619194E-01 after 333 steps, step: 0.40178E-01 mylbfgs> Energy and RMS force= -1035.527832 0.5544432060E-01 after 334 steps, step: 0.16205E-01 mylbfgs> Energy and RMS force= -1035.531710 0.5184654397E-01 after 335 steps, step: 0.21188E-01 mylbfgs> Energy and RMS force= -1035.537787 0.7542147930E-01 after 336 steps, step: 0.50850E-01 mylbfgs> Energy and RMS force= -1035.542971 0.8143955231E-01 after 337 steps, step: 0.51790E-01 mylbfgs> Energy and RMS force= -1035.548129 0.5833660569E-01 after 338 steps, step: 0.69853E-01 mylbfgs> Energy and RMS force= -1035.555206 0.5318738815E-01 after 339 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.561677 0.7567625344E-01 after 340 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.567701 0.9017152693E-01 after 341 steps, step: 0.70200E-01 mylbfgs> Energy and RMS force= -1035.573570 0.5298786074E-01 after 342 steps, step: 0.16061E-01 mylbfgs> Energy and RMS force= -1035.578682 0.4970480076E-01 after 343 steps, step: 0.19367E-01 mylbfgs> Energy and RMS force= -1035.582363 0.5839259036E-01 after 344 steps, step: 0.31181E-01 mylbfgs> Energy and RMS force= -1035.587683 0.5996828483E-01 after 345 steps, step: 0.80290E-01 mylbfgs> Energy and RMS force= -1035.592068 0.5806654874E-01 after 346 steps, step: 0.74941E-01 mylbfgs> Energy and RMS force= -1035.596313 0.5294535941E-01 after 347 steps, step: 0.47849E-01 mylbfgs> Energy and RMS force= -1035.601668 0.6281062984E-01 after 348 steps, step: 0.62920E-01 mylbfgs> Energy and RMS force= -1035.605925 0.7956116169E-01 after 349 steps, step: 0.35287E-01 mylbfgs> Energy and RMS force= -1035.609939 0.4613788867E-01 after 350 steps, step: 0.12911E-01 mylbfgs> Energy and RMS force= -1035.613622 0.4481744430E-01 after 351 steps, step: 0.17991E-01 mylbfgs> Energy and RMS force= -1035.616732 0.5296737825E-01 after 352 steps, step: 0.27618E-01 mylbfgs> Energy and RMS force= -1035.621872 0.7857817566E-01 after 353 steps, step: 0.89764E-01 mylbfgs> Energy and RMS force= -1035.626557 0.5895309017E-01 after 354 steps, step: 0.53725E-01 mylbfgs> Energy and RMS force= -1035.629840 0.4630441291E-01 after 355 steps, step: 0.13662E-01 mylbfgs> Energy and RMS force= -1035.634299 0.5254865921E-01 after 356 steps, step: 0.36410E-01 mylbfgs> Energy and RMS force= -1035.638608 0.8071023850E-01 after 357 steps, step: 0.46261E-01 mylbfgs> Energy and RMS force= -1035.644067 0.6189223602E-01 after 358 steps, step: 0.41085E-01 mylbfgs> Energy and RMS force= -1035.652012 0.6388433607E-01 after 359 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.657065 0.8537843349E-01 after 360 steps, step: 0.76904E-01 mylbfgs> Energy and RMS force= -1035.662355 0.6188887794E-01 after 361 steps, step: 0.27658E-01 mylbfgs> Energy and RMS force= -1035.670701 0.5485752642E-01 after 362 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.676169 0.8422699659E-01 after 363 steps, step: 0.45481E-01 mylbfgs> Energy and RMS force= -1035.682515 0.6342646009E-01 after 364 steps, step: 0.87416E-01 mylbfgs> Energy and RMS force= -1035.689847 0.6070408550E-01 after 365 steps, step: 0.91673E-01 mylbfgs> Energy and RMS force= -1035.695224 0.7608354433E-01 after 366 steps, step: 0.95657E-01 mylbfgs> Energy and RMS force= -1035.700712 0.6229900281E-01 after 367 steps, step: 0.17173E-01 mylbfgs> Energy and RMS force= -1035.708796 0.6253038860E-01 after 368 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.715846 0.8667016347E-01 after 369 steps, step: 0.72049E-01 mylbfgs> Energy and RMS force= -1035.722289 0.6784141900E-01 after 370 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.729453 0.5680510899E-01 after 371 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.736165 0.6291658137E-01 after 372 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.743467 0.6453441590E-01 after 373 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.750740 0.6476600823E-01 after 374 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.757211 0.6457744205E-01 after 375 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.765329 0.5971445911E-01 after 376 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.772798 0.6587772744E-01 after 377 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.780223 0.5794179621E-01 after 378 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.788281 0.6721874119E-01 after 379 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.796242 0.5869310248E-01 after 380 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.803698 0.6083858890E-01 after 381 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.811537 0.5953797677E-01 after 382 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.819913 0.6020650853E-01 after 383 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.827212 0.5960516470E-01 after 384 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.835276 0.5841420509E-01 after 385 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.842992 0.6173949392E-01 after 386 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.851522 0.5857548624E-01 after 387 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.858469 0.6291101106E-01 after 388 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.867682 0.5950845000E-01 after 389 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.874670 0.7066042049E-01 after 390 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.883892 0.6482718875E-01 after 391 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.890377 0.7875851957E-01 after 392 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.901984 0.7126430222E-01 after 393 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.907057 0.7538848060E-01 after 394 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.918500 0.6842049751E-01 after 395 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.924307 0.7935394968E-01 after 396 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.939017 0.7582852193E-01 after 397 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.944529 0.8116172213E-01 after 398 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.959677 0.7631546193E-01 after 399 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.965469 0.9143621480E-01 after 400 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.980119 0.7942026598E-01 after 401 steps, step: 0.68612E-01 mylbfgs> Energy and RMS force= -1035.985799 0.9019117243E-01 after 402 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.997405 0.7297498337E-01 after 403 steps, step: 0.81738E-01 mylbfgs> Energy and RMS force= -1036.004183 0.8456711588E-01 after 404 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.013572 0.6170707257E-01 after 405 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.019203 0.6821237360E-01 after 406 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.026554 0.5710493124E-01 after 407 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.031368 0.6026903283E-01 after 408 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.039135 0.6043180892E-01 after 409 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.044270 0.6786343085E-01 after 410 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.051668 0.5786691853E-01 after 411 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.056560 0.8648227185E-01 after 412 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.062183 0.4876570979E-01 after 413 steps, step: 0.31704E-01 mylbfgs> Energy and RMS force= -1036.066485 0.4571868346E-01 after 414 steps, step: 0.20684E-01 mylbfgs> Energy and RMS force= -1036.070779 0.6541804085E-01 after 415 steps, step: 0.35802E-01 mylbfgs> Energy and RMS force= -1036.075859 0.5862830913E-01 after 416 steps, step: 0.37590E-01 mylbfgs> Energy and RMS force= -1036.081439 0.5279280146E-01 after 417 steps, step: 0.34664E-01 mylbfgs> Energy and RMS force= -1036.086880 0.6373811603E-01 after 418 steps, step: 0.64459E-01 mylbfgs> Energy and RMS force= -1036.091173 0.6186366072E-01 after 419 steps, step: 0.20008E-01 mylbfgs> Energy and RMS force= -1036.095736 0.4871708537E-01 after 420 steps, step: 0.26448E-01 mylbfgs> Energy and RMS force= -1036.101328 0.5793769458E-01 after 421 steps, step: 0.82837E-01 mylbfgs> Energy and RMS force= -1036.105032 0.7741166691E-01 after 422 steps, step: 0.62038E-01 mylbfgs> Energy and RMS force= -1036.109041 0.4928630025E-01 after 423 steps, step: 0.34176E-01 mylbfgs> Energy and RMS force= -1036.113997 0.4557235558E-01 after 424 steps, step: 0.62475E-01 mylbfgs> Energy and RMS force= -1036.117396 0.5499648825E-01 after 425 steps, step: 0.40658E-01 mylbfgs> Energy and RMS force= -1036.123323 0.6175027170E-01 after 426 steps, step: 0.65930E-01 mylbfgs> Energy and RMS force= -1036.128244 0.8630884413E-01 after 427 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.133390 0.4956671539E-01 after 428 steps, step: 0.23281E-01 mylbfgs> Energy and RMS force= -1036.138358 0.4778738050E-01 after 429 steps, step: 0.32516E-01 mylbfgs> Energy and RMS force= -1036.142504 0.5790646254E-01 after 430 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.148113 0.6244811349E-01 after 431 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152528 0.5487307191E-01 after 432 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.156575 0.4623436009E-01 after 433 steps, step: 0.74389E-01 mylbfgs> Energy and RMS force= -1036.161080 0.5258429673E-01 after 434 steps, step: 0.22636E-01 mylbfgs> Energy and RMS force= -1036.165591 0.8771560214E-01 after 435 steps, step: 0.76100E-01 mylbfgs> Energy and RMS force= -1036.171139 0.5022856612E-01 after 436 steps, step: 0.25894E-01 mylbfgs> Energy and RMS force= -1036.176722 0.5054592088E-01 after 437 steps, step: 0.44567E-01 mylbfgs> Energy and RMS force= -1036.180835 0.6169003487E-01 after 438 steps, step: 0.71113E-01 mylbfgs> Energy and RMS force= -1036.185988 0.6430228184E-01 after 439 steps, step: 0.87501E-01 mylbfgs> Energy and RMS force= -1036.190698 0.4950106794E-01 after 440 steps, step: 0.50479E-01 mylbfgs> Energy and RMS force= -1036.195207 0.5239892240E-01 after 441 steps, step: 0.20078E-01 mylbfgs> Energy and RMS force= -1036.199896 0.6959472982E-01 after 442 steps, step: 0.88557E-01 mylbfgs> Energy and RMS force= -1036.205796 0.5946149159E-01 after 443 steps, step: 0.47230E-01 mylbfgs> Energy and RMS force= -1036.210162 0.5088297101E-01 after 444 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.216362 0.5679289706E-01 after 445 steps, step: 0.83426E-01 mylbfgs> Energy and RMS force= -1036.219841 0.6197295599E-01 after 446 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.225692 0.5330462673E-01 after 447 steps, step: 0.59164E-01 mylbfgs> Energy and RMS force= -1036.230810 0.1048368723 after 448 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.236739 0.5431836328E-01 after 449 steps, step: 0.23034E-01 mylbfgs> Energy and RMS force= -1036.239778 0.4640776238E-01 after 450 steps, step: 0.19872E-01 mylbfgs> Energy and RMS force= -1036.245799 0.5780185381E-01 after 451 steps, step: 0.38145E-01 mylbfgs> Energy and RMS force= -1036.248878 0.1086461080 after 452 steps, step: 0.66658E-01 mylbfgs> Energy and RMS force= -1036.253968 0.5499993498E-01 after 453 steps, step: 0.45529E-01 mylbfgs> Energy and RMS force= -1036.258542 0.4276187102E-01 after 454 steps, step: 0.76782E-01 mylbfgs> Energy and RMS force= -1036.262224 0.4875520471E-01 after 455 steps, step: 0.66629E-01 mylbfgs> Energy and RMS force= -1036.265972 0.1147986097 after 456 steps, step: 0.67007E-01 mylbfgs> Energy and RMS force= -1036.272074 0.4873013388E-01 after 457 steps, step: 0.73304E-01 mylbfgs> Energy and RMS force= -1036.275385 0.3983965898E-01 after 458 steps, step: 0.37778E-01 mylbfgs> Energy and RMS force= -1036.278917 0.5446439729E-01 after 459 steps, step: 0.47297E-01 mylbfgs> Energy and RMS force= -1036.282592 0.6708678972E-01 after 460 steps, step: 0.33612E-01 mylbfgs> Energy and RMS force= -1036.287084 0.4690772520E-01 after 461 steps, step: 0.71393E-01 mylbfgs> Energy and RMS force= -1036.291341 0.4063895738E-01 after 462 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.295464 0.5052867016E-01 after 463 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.299725 0.5270164541E-01 after 464 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.303480 0.4758828858E-01 after 465 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.307767 0.4698214405E-01 after 466 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.312129 0.5093614740E-01 after 467 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.316294 0.5103944299E-01 after 468 steps, step: 0.91055E-01 mylbfgs> Energy and RMS force= -1036.320447 0.5209793149E-01 after 469 steps, step: 0.41567E-01 mylbfgs> Energy and RMS force= -1036.325104 0.5495920049E-01 after 470 steps, step: 0.77847E-01 mylbfgs> Energy and RMS force= -1036.329503 0.5191577347E-01 after 471 steps, step: 0.84318E-01 mylbfgs> Energy and RMS force= -1036.334117 0.4996665503E-01 after 472 steps, step: 0.83619E-01 mylbfgs> Energy and RMS force= -1036.338041 0.4957628636E-01 after 473 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.343328 0.5005869703E-01 after 474 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.348269 0.5467598767E-01 after 475 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.353370 0.5272832261E-01 after 476 steps, step: 0.73768E-01 mylbfgs> Energy and RMS force= -1036.357869 0.5922688874E-01 after 477 steps, step: 0.24047E-01 mylbfgs> Energy and RMS force= -1036.362843 0.4953086743E-01 after 478 steps, step: 0.27835E-01 mylbfgs> Energy and RMS force= -1036.367861 0.5582998570E-01 after 479 steps, step: 0.30482E-01 mylbfgs> Energy and RMS force= -1036.372453 0.5983373600E-01 after 480 steps, step: 0.34275E-01 mylbfgs> Energy and RMS force= -1036.376679 0.4563778194E-01 after 481 steps, step: 0.55159E-01 mylbfgs> Energy and RMS force= -1036.381075 0.4621760563E-01 after 482 steps, step: 0.75728E-01 mylbfgs> Energy and RMS force= -1036.384361 0.7107161318E-01 after 483 steps, step: 0.40230E-01 mylbfgs> Energy and RMS force= -1036.388026 0.4458722138E-01 after 484 steps, step: 0.19389E-01 mylbfgs> Energy and RMS force= -1036.392172 0.4147082590E-01 after 485 steps, step: 0.48480E-01 mylbfgs> Energy and RMS force= -1036.395594 0.5722692561E-01 after 486 steps, step: 0.22246E-01 mylbfgs> Energy and RMS force= -1036.400725 0.4942490885E-01 after 487 steps, step: 0.43858E-01 mylbfgs> Energy and RMS force= -1036.405321 0.6625403252E-01 after 488 steps, step: 0.70303E-01 mylbfgs> Energy and RMS force= -1036.410054 0.4926468661E-01 after 489 steps, step: 0.78892E-01 mylbfgs> Energy and RMS force= -1036.414148 0.4682583367E-01 after 490 steps, step: 0.67593E-01 mylbfgs> Energy and RMS force= -1036.418809 0.5967252952E-01 after 491 steps, step: 0.42465E-01 mylbfgs> Energy and RMS force= -1036.423012 0.5668993810E-01 after 492 steps, step: 0.60605E-01 mylbfgs> Energy and RMS force= -1036.427082 0.4736379769E-01 after 493 steps, step: 0.25351E-01 mylbfgs> Energy and RMS force= -1036.431694 0.5519684964E-01 after 494 steps, step: 0.46711E-01 mylbfgs> Energy and RMS force= -1036.435214 0.6786281757E-01 after 495 steps, step: 0.54071E-01 mylbfgs> Energy and RMS force= -1036.438685 0.4513667816E-01 after 496 steps, step: 0.33813E-01 mylbfgs> Energy and RMS force= -1036.443055 0.4364865421E-01 after 497 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.446855 0.6230527588E-01 after 498 steps, step: 0.38653E-01 mylbfgs> Energy and RMS force= -1036.452142 0.5501809350E-01 after 499 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.457561 0.8937180430E-01 after 500 steps, step: 0.96399E-01 mylbfgs> Energy and RMS force= -1036.462871 0.5093408981E-01 after 501 steps, step: 0.74131E-01 mylbfgs> Energy and RMS force= -1036.466353 0.4689174324E-01 after 502 steps, step: 0.23951E-01 mylbfgs> Energy and RMS force= -1036.470899 0.5397731573E-01 after 503 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.474983 0.8544836831E-01 after 504 steps, step: 0.46129E-01 mylbfgs> Energy and RMS force= -1036.479966 0.5042009146E-01 after 505 steps, step: 0.80890E-01 mylbfgs> Energy and RMS force= -1036.484009 0.4488402465E-01 after 506 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.488848 0.6018360080E-01 after 507 steps, step: 0.71332E-01 mylbfgs> Energy and RMS force= -1036.492728 0.5975668538E-01 after 508 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.498031 0.4728169364E-01 after 509 steps, step: 0.99407E-01 mylbfgs> Energy and RMS force= -1036.502471 0.7695828662E-01 after 510 steps, step: 0.72783E-01 mylbfgs> Energy and RMS force= -1036.507062 0.4890624961E-01 after 511 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.510784 0.4488893248E-01 after 512 steps, step: 0.34061E-01 mylbfgs> Energy and RMS force= -1036.515131 0.5984445108E-01 after 513 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.519517 0.6921112987E-01 after 514 steps, step: 0.45190E-01 mylbfgs> Energy and RMS force= -1036.523701 0.4956005674E-01 after 515 steps, step: 0.83614E-01 mylbfgs> Energy and RMS force= -1036.528855 0.5172390436E-01 after 516 steps, step: 0.47594E-01 mylbfgs> Energy and RMS force= -1036.532711 0.6252246139E-01 after 517 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.538292 0.5421498175E-01 after 518 steps, step: 0.47694E-01 mylbfgs> Energy and RMS force= -1036.543576 0.7218596496E-01 after 519 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.548789 0.5228779915E-01 after 520 steps, step: 0.53769E-01 mylbfgs> Energy and RMS force= -1036.553425 0.5077093308E-01 after 521 steps, step: 0.75644E-01 mylbfgs> Energy and RMS force= -1036.559038 0.8017857018E-01 after 522 steps, step: 0.82507E-01 mylbfgs> Energy and RMS force= -1036.564285 0.5556830624E-01 after 523 steps, step: 0.69518E-01 mylbfgs> Energy and RMS force= -1036.568393 0.4802230562E-01 after 524 steps, step: 0.28588E-01 mylbfgs> Energy and RMS force= -1036.573052 0.6016351233E-01 after 525 steps, step: 0.45471E-01 mylbfgs> Energy and RMS force= -1036.576491 0.7023297273E-01 after 526 steps, step: 0.44566E-01 mylbfgs> Energy and RMS force= -1036.579805 0.4511196950E-01 after 527 steps, step: 0.35031E-01 mylbfgs> Energy and RMS force= -1036.584148 0.4391088589E-01 after 528 steps, step: 0.49979E-01 mylbfgs> Energy and RMS force= -1036.587334 0.5297812086E-01 after 529 steps, step: 0.77757E-01 mylbfgs> Energy and RMS force= -1036.592774 0.6458083550E-01 after 530 steps, step: 0.90497E-01 mylbfgs> Energy and RMS force= -1036.596739 0.6687455721E-01 after 531 steps, step: 0.57117E-01 mylbfgs> Energy and RMS force= -1036.600259 0.4584413861E-01 after 532 steps, step: 0.15371E-01 mylbfgs> Energy and RMS force= -1036.604479 0.4533894814E-01 after 533 steps, step: 0.28617E-01 mylbfgs> Energy and RMS force= -1036.608374 0.6923916119E-01 after 534 steps, step: 0.38882E-01 mylbfgs> Energy and RMS force= -1036.613140 0.5074136629E-01 after 535 steps, step: 0.47623E-01 mylbfgs> Energy and RMS force= -1036.617760 0.4928936260E-01 after 536 steps, step: 0.61030E-01 mylbfgs> Energy and RMS force= -1036.621674 0.6121441978E-01 after 537 steps, step: 0.50403E-01 mylbfgs> Energy and RMS force= -1036.625349 0.4964923929E-01 after 538 steps, step: 0.47163E-01 mylbfgs> Energy and RMS force= -1036.630224 0.4948323202E-01 after 539 steps, step: 0.38433E-01 mylbfgs> Energy and RMS force= -1036.633820 0.6149278980E-01 after 540 steps, step: 0.62930E-01 mylbfgs> Energy and RMS force= -1036.637579 0.4972137441E-01 after 541 steps, step: 0.36967E-01 mylbfgs> Energy and RMS force= -1036.642044 0.5351446532E-01 after 542 steps, step: 0.54939E-01 mylbfgs> Energy and RMS force= -1036.645302 0.5081829930E-01 after 543 steps, step: 0.30649E-01 mylbfgs> Energy and RMS force= -1036.649130 0.4949072641E-01 after 544 steps, step: 0.47934E-01 mylbfgs> Energy and RMS force= -1036.654130 0.5610475381E-01 after 545 steps, step: 0.59493E-01 mylbfgs> Energy and RMS force= -1036.657896 0.6252696719E-01 after 546 steps, step: 0.40741E-01 mylbfgs> Energy and RMS force= -1036.661663 0.4548496215E-01 after 547 steps, step: 0.18623E-01 mylbfgs> Energy and RMS force= -1036.665734 0.4545481292E-01 after 548 steps, step: 0.47861E-01 mylbfgs> Energy and RMS force= -1036.668816 0.5586109934E-01 after 549 steps, step: 0.22742E-01 mylbfgs> Energy and RMS force= -1036.672500 0.4532793691E-01 after 550 steps, step: 0.63765E-01 mylbfgs> Energy and RMS force= -1036.676061 0.4730769991E-01 after 551 steps, step: 0.68457E-01 mylbfgs> Energy and RMS force= -1036.679013 0.4545933142E-01 after 552 steps, step: 0.35420E-01 mylbfgs> Energy and RMS force= -1036.682115 0.4260446377E-01 after 553 steps, step: 0.22136E-01 mylbfgs> Energy and RMS force= -1036.685688 0.5646692035E-01 after 554 steps, step: 0.49461E-01 mylbfgs> Energy and RMS force= -1036.688763 0.4804989697E-01 after 555 steps, step: 0.33217E-01 mylbfgs> Energy and RMS force= -1036.691328 0.3925970234E-01 after 556 steps, step: 0.19353E-01 mylbfgs> Energy and RMS force= -1036.694893 0.4619170168E-01 after 557 steps, step: 0.75483E-01 mylbfgs> Energy and RMS force= -1036.697370 0.6943565368E-01 after 558 steps, step: 0.52344E-01 mylbfgs> Energy and RMS force= -1036.700219 0.4272325966E-01 after 559 steps, step: 0.19326E-01 mylbfgs> Energy and RMS force= -1036.703708 0.3706668284E-01 after 560 steps, step: 0.75865E-01 mylbfgs> Energy and RMS force= -1036.706003 0.4623931149E-01 after 561 steps, step: 0.26258E-01 mylbfgs> Energy and RMS force= -1036.709829 0.4702131012E-01 after 562 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.713941 0.6059645067E-01 after 563 steps, step: 0.78393E-01 mylbfgs> Energy and RMS force= -1036.717608 0.4575180153E-01 after 564 steps, step: 0.34804E-01 mylbfgs> Energy and RMS force= -1036.720446 0.3905029719E-01 after 565 steps, step: 0.27437E-01 mylbfgs> Energy and RMS force= -1036.723595 0.4882013463E-01 after 566 steps, step: 0.33975E-01 mylbfgs> Energy and RMS force= -1036.726058 0.4893958354E-01 after 567 steps, step: 0.34884E-01 mylbfgs> Energy and RMS force= -1036.728102 0.3429035676E-01 after 568 steps, step: 0.25783E-01 mylbfgs> Energy and RMS force= -1036.730502 0.3497810410E-01 after 569 steps, step: 0.38998E-01 mylbfgs> Energy and RMS force= -1036.732270 0.4585279715E-01 after 570 steps, step: 0.23695E-01 mylbfgs> Energy and RMS force= -1036.734467 0.3564951840E-01 after 571 steps, step: 0.25741E-01 mylbfgs> Energy and RMS force= -1036.737735 0.4343615019E-01 after 572 steps, step: 0.65210E-01 mylbfgs> Energy and RMS force= -1036.739862 0.5626454359E-01 after 573 steps, step: 0.45551E-01 mylbfgs> Energy and RMS force= -1036.742186 0.3968362443E-01 after 574 steps, step: 0.91553E-02 mylbfgs> Energy and RMS force= -1036.746073 0.3843669608E-01 after 575 steps, step: 0.36468E-01 mylbfgs> Energy and RMS force= -1036.748363 0.5251922676E-01 after 576 steps, step: 0.23031E-01 mylbfgs> Energy and RMS force= -1036.751741 0.4223355782E-01 after 577 steps, step: 0.50507E-01 mylbfgs> Energy and RMS force= -1036.755317 0.6526514174E-01 after 578 steps, step: 0.89969E-01 mylbfgs> Energy and RMS force= -1036.758391 0.4482371790E-01 after 579 steps, step: 0.56655E-01 mylbfgs> Energy and RMS force= -1036.760526 0.3728962022E-01 after 580 steps, step: 0.19446E-01 mylbfgs> Energy and RMS force= -1036.764572 0.4531532142E-01 after 581 steps, step: 0.77006E-01 mylbfgs> Energy and RMS force= -1036.765601 0.8814413820E-01 after 582 steps, step: 0.59220E-01 mylbfgs> Energy and RMS force= -1036.768356 0.3769674757E-01 after 583 steps, step: 0.95829E-02 mylbfgs> Energy and RMS force= -1036.770189 0.2723544977E-01 after 584 steps, step: 0.14232E-01 mylbfgs> Energy and RMS force= -1036.772403 0.3783213698E-01 after 585 steps, step: 0.41145E-01 mylbfgs> Energy and RMS force= -1036.775519 0.5178552151E-01 after 586 steps, step: 0.28223E-01 mylbfgs> Energy and RMS force= -1036.778456 0.5771541756E-01 after 587 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.781582 0.3440415738E-01 after 588 steps, step: 0.17478E-01 mylbfgs> Energy and RMS force= -1036.784706 0.4049255039E-01 after 589 steps, step: 0.28321E-01 mylbfgs> Energy and RMS force= -1036.787261 0.5407042991E-01 after 590 steps, step: 0.34115E-01 mylbfgs> Energy and RMS force= -1036.790648 0.4410453557E-01 after 591 steps, step: 0.44931E-01 mylbfgs> Energy and RMS force= -1036.793564 0.4670612999E-01 after 592 steps, step: 0.44993E-01 mylbfgs> Energy and RMS force= -1036.795980 0.3782106168E-01 after 593 steps, step: 0.39691E-01 mylbfgs> Energy and RMS force= -1036.798180 0.3762055869E-01 after 594 steps, step: 0.29042E-01 mylbfgs> Energy and RMS force= -1036.800960 0.5792686472E-01 after 595 steps, step: 0.43017E-01 mylbfgs> Energy and RMS force= -1036.803734 0.4122925187E-01 after 596 steps, step: 0.29188E-01 mylbfgs> Energy and RMS force= -1036.806058 0.3787527878E-01 after 597 steps, step: 0.23432E-01 mylbfgs> Energy and RMS force= -1036.809223 0.4531602628E-01 after 598 steps, step: 0.49326E-01 mylbfgs> Energy and RMS force= -1036.811000 0.8124114874E-01 after 599 steps, step: 0.57708E-01 mylbfgs> Energy and RMS force= -1036.813989 0.3845439299E-01 after 600 steps, step: 0.25306E-01 mylbfgs> Energy and RMS force= -1036.816406 0.3327588430E-01 after 601 steps, step: 0.35040E-01 mylbfgs> Energy and RMS force= -1036.818538 0.4017591985E-01 after 602 steps, step: 0.40968E-01 mylbfgs> Energy and RMS force= -1036.821835 0.6623813281E-01 after 603 steps, step: 0.72729E-01 mylbfgs> Energy and RMS force= -1036.824883 0.4725915978E-01 after 604 steps, step: 0.86239E-01 mylbfgs> Energy and RMS force= -1036.826888 0.2947346523E-01 after 605 steps, step: 0.96965E-02 mylbfgs> Energy and RMS force= -1036.829271 0.3736703374E-01 after 606 steps, step: 0.15707E-01 mylbfgs> Energy and RMS force= -1036.831452 0.4558404759E-01 after 607 steps, step: 0.33503E-01 mylbfgs> Energy and RMS force= -1036.834843 0.4624617827E-01 after 608 steps, step: 0.90031E-01 mylbfgs> Energy and RMS force= -1036.836958 0.5210429913E-01 after 609 steps, step: 0.54781E-01 mylbfgs> Energy and RMS force= -1036.838778 0.3376960829E-01 after 610 steps, step: 0.27147E-01 mylbfgs> Energy and RMS force= -1036.840927 0.3220758116E-01 after 611 steps, step: 0.38108E-01 mylbfgs> Energy and RMS force= -1036.842906 0.4107093005E-01 after 612 steps, step: 0.38409E-01 mylbfgs> Energy and RMS force= -1036.844948 0.4436798171E-01 after 613 steps, step: 0.74816E-01 mylbfgs> Energy and RMS force= -1036.846603 0.2976849362E-01 after 614 steps, step: 0.11069E-01 mylbfgs> Energy and RMS force= -1036.848046 0.3020449865E-01 after 615 steps, step: 0.10647E-01 mylbfgs> Energy and RMS force= -1036.849931 0.3676447346E-01 after 616 steps, step: 0.17558E-01 mylbfgs> Energy and RMS force= -1036.851623 0.6103237399E-01 after 617 steps, step: 0.87152E-01 mylbfgs> Energy and RMS force= -1036.853841 0.2983601899E-01 after 618 steps, step: 0.24460E-01 mylbfgs> Energy and RMS force= -1036.855412 0.2935315071E-01 after 619 steps, step: 0.42067E-01 mylbfgs> Energy and RMS force= -1036.856890 0.3694536096E-01 after 620 steps, step: 0.28982E-01 mylbfgs> Energy and RMS force= -1036.858826 0.5182447477E-01 after 621 steps, step: 0.88827E-01 mylbfgs> Energy and RMS force= -1036.860968 0.3340066763E-01 after 622 steps, step: 0.27477E-01 mylbfgs> Energy and RMS force= -1036.862538 0.2729826682E-01 after 623 steps, step: 0.28831E-01 mylbfgs> Energy and RMS force= -1036.863939 0.3176434312E-01 after 624 steps, step: 0.15968E-01 mylbfgs> Energy and RMS force= -1036.865629 0.4456186307E-01 after 625 steps, step: 0.51369E-01 mylbfgs> Energy and RMS force= -1036.867377 0.2992222332E-01 after 626 steps, step: 0.25366E-01 mylbfgs> Energy and RMS force= -1036.869085 0.3024177559E-01 after 627 steps, step: 0.35010E-01 mylbfgs> Energy and RMS force= -1036.870779 0.3817399811E-01 after 628 steps, step: 0.48555E-01 mylbfgs> Energy and RMS force= -1036.872827 0.4306864515E-01 after 629 steps, step: 0.61749E-01 mylbfgs> Energy and RMS force= -1036.874728 0.2963881514E-01 after 630 steps, step: 0.21070E-01 mylbfgs> Energy and RMS force= -1036.876475 0.2902378456E-01 after 631 steps, step: 0.18944E-01 mylbfgs> Energy and RMS force= -1036.877854 0.3631760561E-01 after 632 steps, step: 0.18414E-01 mylbfgs> Energy and RMS force= -1036.879419 0.2815665046E-01 after 633 steps, step: 0.24127E-01 mylbfgs> Energy and RMS force= -1036.880783 0.2548320164E-01 after 634 steps, step: 0.25080E-01 mylbfgs> Energy and RMS force= -1036.882209 0.3277074658E-01 after 635 steps, step: 0.37960E-01 mylbfgs> Energy and RMS force= -1036.883591 0.3324029324E-01 after 636 steps, step: 0.18655E-01 mylbfgs> Energy and RMS force= -1036.885255 0.2803101812E-01 after 637 steps, step: 0.19652E-01 mylbfgs> Energy and RMS force= -1036.887113 0.3946309429E-01 after 638 steps, step: 0.27300E-01 mylbfgs> Energy and RMS force= -1036.888740 0.3579733495E-01 after 639 steps, step: 0.19310E-01 mylbfgs> Energy and RMS force= -1036.890375 0.3126830683E-01 after 640 steps, step: 0.17564E-01 mylbfgs> Energy and RMS force= -1036.892764 0.3997626318E-01 after 641 steps, step: 0.39118E-01 mylbfgs> Energy and RMS force= -1036.894396 0.4842057168E-01 after 642 steps, step: 0.53976E-01 mylbfgs> Energy and RMS force= -1036.896035 0.3351526547E-01 after 643 steps, step: 0.10602E-01 mylbfgs> Energy and RMS force= -1036.898703 0.3013567681E-01 after 644 steps, step: 0.37754E-01 mylbfgs> Energy and RMS force= -1036.900326 0.4049864059E-01 after 645 steps, step: 0.29715E-01 mylbfgs> Energy and RMS force= -1036.902817 0.3378920662E-01 after 646 steps, step: 0.47226E-01 mylbfgs> Energy and RMS force= -1036.905195 0.5157434756E-01 after 647 steps, step: 0.59802E-01 mylbfgs> Energy and RMS force= -1036.907528 0.3272140192E-01 after 648 steps, step: 0.49776E-01 mylbfgs> Energy and RMS force= -1036.909103 0.2798526816E-01 after 649 steps, step: 0.13310E-01 mylbfgs> Energy and RMS force= -1036.911031 0.3434585675E-01 after 650 steps, step: 0.42602E-01 mylbfgs> Energy and RMS force= -1036.912416 0.4370921608E-01 after 651 steps, step: 0.52119E-01 mylbfgs> Energy and RMS force= -1036.913782 0.2747742814E-01 after 652 steps, step: 0.11216E-01 mylbfgs> Energy and RMS force= -1036.915385 0.2495216168E-01 after 653 steps, step: 0.40664E-01 mylbfgs> Energy and RMS force= -1036.916573 0.3193222553E-01 after 654 steps, step: 0.15111E-01 mylbfgs> Energy and RMS force= -1036.918540 0.3142301890E-01 after 655 steps, step: 0.51357E-01 mylbfgs> Energy and RMS force= -1036.920207 0.4196262989E-01 after 656 steps, step: 0.38815E-01 mylbfgs> Energy and RMS force= -1036.921925 0.2854604972E-01 after 657 steps, step: 0.22830E-01 mylbfgs> Energy and RMS force= -1036.923559 0.2772544232E-01 after 658 steps, step: 0.21316E-01 mylbfgs> Energy and RMS force= -1036.925193 0.3981648780E-01 after 659 steps, step: 0.51122E-01 mylbfgs> Energy and RMS force= -1036.926969 0.3120479096E-01 after 660 steps, step: 0.32440E-01 mylbfgs> Energy and RMS force= -1036.928624 0.2767700927E-01 after 661 steps, step: 0.26408E-01 mylbfgs> Energy and RMS force= -1036.930240 0.3279224902E-01 after 662 steps, step: 0.41813E-01 mylbfgs> Energy and RMS force= -1036.931691 0.3258106158E-01 after 663 steps, step: 0.31210E-01 mylbfgs> Energy and RMS force= -1036.933127 0.2604529276E-01 after 664 steps, step: 0.15803E-01 mylbfgs> Energy and RMS force= -1036.934554 0.2850909150E-01 after 665 steps, step: 0.33578E-01 mylbfgs> Energy and RMS force= -1036.935740 0.3422165616E-01 after 666 steps, step: 0.38233E-01 mylbfgs> Energy and RMS force= -1036.936953 0.2459788391E-01 after 667 steps, step: 0.17255E-01 mylbfgs> Energy and RMS force= -1036.938368 0.2436263713E-01 after 668 steps, step: 0.27835E-01 mylbfgs> Energy and RMS force= -1036.939329 0.3613556357E-01 after 669 steps, step: 0.34500E-01 mylbfgs> Energy and RMS force= -1036.940488 0.2574128751E-01 after 670 steps, step: 0.11271E-01 mylbfgs> Energy and RMS force= -1036.942154 0.2595749604E-01 after 671 steps, step: 0.23582E-01 mylbfgs> Energy and RMS force= -1036.943347 0.3678816934E-01 after 672 steps, step: 0.19662E-01 mylbfgs> Energy and RMS force= -1036.944821 0.2922185396E-01 after 673 steps, step: 0.23786E-01 mylbfgs> Energy and RMS force= -1036.946704 0.3140933191E-01 after 674 steps, step: 0.43509E-01 mylbfgs> Energy and RMS force= -1036.948002 0.3650424220E-01 after 675 steps, step: 0.36802E-01 mylbfgs> Energy and RMS force= -1036.949162 0.2718518130E-01 after 676 steps, step: 0.78530E-02 mylbfgs> Energy and RMS force= -1036.950975 0.2597495615E-01 after 677 steps, step: 0.21887E-01 mylbfgs> Energy and RMS force= -1036.952075 0.3717667390E-01 after 678 steps, step: 0.25511E-01 mylbfgs> Energy and RMS force= -1036.953356 0.2679916860E-01 after 679 steps, step: 0.21186E-01 mylbfgs> Energy and RMS force= -1036.954970 0.2714525103E-01 after 680 steps, step: 0.40333E-01 mylbfgs> Energy and RMS force= -1036.955969 0.3391668865E-01 after 681 steps, step: 0.30803E-01 mylbfgs> Energy and RMS force= -1036.957019 0.2566583382E-01 after 682 steps, step: 0.13406E-01 mylbfgs> Energy and RMS force= -1036.958707 0.2637129113E-01 after 683 steps, step: 0.29196E-01 mylbfgs> Energy and RMS force= -1036.959675 0.3604858692E-01 after 684 steps, step: 0.23928E-01 mylbfgs> Energy and RMS force= -1036.960784 0.2731228373E-01 after 685 steps, step: 0.14210E-01 mylbfgs> Energy and RMS force= -1036.962647 0.2839158666E-01 after 686 steps, step: 0.39912E-01 mylbfgs> Energy and RMS force= -1036.963595 0.3808519433E-01 after 687 steps, step: 0.24145E-01 mylbfgs> Energy and RMS force= -1036.964639 0.2772832248E-01 after 688 steps, step: 0.15736E-01 mylbfgs> Energy and RMS force= -1036.966550 0.2527422714E-01 after 689 steps, step: 0.26027E-01 mylbfgs> Energy and RMS force= -1036.967509 0.3187598156E-01 after 690 steps, step: 0.41539E-01 mylbfgs> Energy and RMS force= -1036.968824 0.2618178565E-01 after 691 steps, step: 0.23250E-01 mylbfgs> Energy and RMS force= -1036.970132 0.3916427731E-01 after 692 steps, step: 0.47722E-01 mylbfgs> Energy and RMS force= -1036.971345 0.2549029675E-01 after 693 steps, step: 0.20829E-01 mylbfgs> Energy and RMS force= -1036.972338 0.2443148288E-01 after 694 steps, step: 0.16081E-01 mylbfgs> Energy and RMS force= -1036.973903 0.3103006311E-01 after 695 steps, step: 0.24997E-01 mylbfgs> Energy and RMS force= -1036.974740 0.4797400009E-01 after 696 steps, step: 0.73518E-01 mylbfgs> Energy and RMS force= -1036.975897 0.2381541978E-01 after 697 steps, step: 0.59062E-02 mylbfgs> Energy and RMS force= -1036.976939 0.2097477094E-01 after 698 steps, step: 0.11369E-01 mylbfgs> Energy and RMS force= -1036.977883 0.2519759655E-01 after 699 steps, step: 0.25285E-01 mylbfgs> Energy and RMS force= -1036.979365 0.4164039036E-01 after 700 steps, step: 0.34662E-01 mylbfgs> Energy and RMS force= -1036.980772 0.3067151534E-01 after 701 steps, step: 0.72448E-01 mylbfgs> Energy and RMS force= -1036.981775 0.1954134350E-01 after 702 steps, step: 0.43682E-02 mylbfgs> Energy and RMS force= -1036.983024 0.2509375530E-01 after 703 steps, step: 0.10152E-01 mylbfgs> Energy and RMS force= -1036.984066 0.3344637564E-01 after 704 steps, step: 0.18779E-01 mylbfgs> Energy and RMS force= -1036.985795 0.2793751008E-01 after 705 steps, step: 0.47587E-01 mylbfgs> Energy and RMS force= -1036.987040 0.4754436876E-01 after 706 steps, step: 0.43478E-01 mylbfgs> Energy and RMS force= -1036.988481 0.2521471068E-01 after 707 steps, step: 0.23123E-01 mylbfgs> Energy and RMS force= -1036.989559 0.2437052479E-01 after 708 steps, step: 0.19366E-01 mylbfgs> Energy and RMS force= -1036.990952 0.2842351859E-01 after 709 steps, step: 0.31593E-01 mylbfgs> Energy and RMS force= -1036.991745 0.6121946468E-01 after 710 steps, step: 0.48054E-01 mylbfgs> Energy and RMS force= -1036.993407 0.2379854243E-01 after 711 steps, step: 0.16064E-01 mylbfgs> Energy and RMS force= -1036.994213 0.1889400784E-01 after 712 steps, step: 0.94562E-02 mylbfgs> Energy and RMS force= -1036.995123 0.2314197336E-01 after 713 steps, step: 0.19146E-01 mylbfgs> Energy and RMS force= -1036.996220 0.3581376144E-01 after 714 steps, step: 0.25539E-01 mylbfgs> Energy and RMS force= -1036.997378 0.2293773981E-01 after 715 steps, step: 0.36586E-01 mylbfgs> Energy and RMS force= -1036.998170 0.1706196538E-01 after 716 steps, step: 0.10387E-01 mylbfgs> Energy and RMS force= -1036.999113 0.2417279794E-01 after 717 steps, step: 0.18988E-01 mylbfgs> Energy and RMS force= -1036.999833 0.3023545235E-01 after 718 steps, step: 0.15788E-01 mylbfgs> Energy and RMS force= -1037.000699 0.2265865645E-01 after 719 steps, step: 0.16509E-01 mylbfgs> Energy and RMS force= -1037.001921 0.2589823731E-01 after 720 steps, step: 0.38130E-01 mylbfgs> Energy and RMS force= -1037.002531 0.2968456917E-01 after 721 steps, step: 0.16188E-01 mylbfgs> Energy and RMS force= -1037.003135 0.2165440014E-01 after 722 steps, step: 0.52037E-02 mylbfgs> Energy and RMS force= -1037.004370 0.1904777372E-01 after 723 steps, step: 0.26461E-01 mylbfgs> Energy and RMS force= -1037.004996 0.2508304634E-01 after 724 steps, step: 0.14169E-01 mylbfgs> Energy and RMS force= -1037.005993 0.2228907969E-01 after 725 steps, step: 0.22410E-01 mylbfgs> Energy and RMS force= -1037.006637 0.5127599138E-01 after 726 steps, step: 0.42219E-01 mylbfgs> Energy and RMS force= -1037.007850 0.1903917693E-01 after 727 steps, step: 0.13230E-01 mylbfgs> Energy and RMS force= -1037.008367 0.1695571190E-01 after 728 steps, step: 0.38960E-02 mylbfgs> Energy and RMS force= -1037.009271 0.2149753447E-01 after 729 steps, step: 0.24247E-01 mylbfgs> Energy and RMS force= -1037.010139 0.4021744004E-01 after 730 steps, step: 0.23347E-01 mylbfgs> Energy and RMS force= -1037.011208 0.2124222378E-01 after 731 steps, step: 0.38555E-01 mylbfgs> Energy and RMS force= -1037.011917 0.1582523683E-01 after 732 steps, step: 0.20321E-01 mylbfgs> Energy and RMS force= -1037.012542 0.2117912776E-01 after 733 steps, step: 0.18994E-01 mylbfgs> Energy and RMS force= -1037.013219 0.2538379963E-01 after 734 steps, step: 0.14899E-01 mylbfgs> Energy and RMS force= -1037.013994 0.1928593757E-01 after 735 steps, step: 0.19108E-01 mylbfgs> Energy and RMS force= -1037.014819 0.2386761669E-01 after 736 steps, step: 0.15134E-01 mylbfgs> Energy and RMS force= -1037.015408 0.2192123954E-01 after 737 steps, step: 0.12846E-01 mylbfgs> Energy and RMS force= -1037.015953 0.1875699416E-01 after 738 steps, step: 0.88491E-02 mylbfgs> Energy and RMS force= -1037.016964 0.2633505698E-01 after 739 steps, step: 0.28828E-01 mylbfgs> Energy and RMS force= -1037.017532 0.2971239563E-01 after 740 steps, step: 0.30712E-01 mylbfgs> Energy and RMS force= -1037.018108 0.1943702328E-01 after 741 steps, step: 0.14571E-01 mylbfgs> Energy and RMS force= -1037.019072 0.1704900002E-01 after 742 steps, step: 0.12196E-01 mylbfgs> Energy and RMS force= -1037.019734 0.2144024161E-01 after 743 steps, step: 0.21508E-01 mylbfgs> Energy and RMS force= -1037.020549 0.3342510852E-01 after 744 steps, step: 0.30865E-01 mylbfgs> Energy and RMS force= -1037.021412 0.1908325324E-01 after 745 steps, step: 0.84933E-02 mylbfgs> Energy and RMS force= -1037.022025 0.1793386668E-01 after 746 steps, step: 0.23651E-01 mylbfgs> Energy and RMS force= -1037.022737 0.2115360345E-01 after 747 steps, step: 0.13090E-01 mylbfgs> Energy and RMS force= -1037.023316 0.3934175613E-01 after 748 steps, step: 0.38943E-01 mylbfgs> Energy and RMS force= -1037.024142 0.1808903775E-01 after 749 steps, step: 0.12827E-01 mylbfgs> Energy and RMS force= -1037.024712 0.1631557071E-01 after 750 steps, step: 0.12272E-01 mylbfgs> Energy and RMS force= -1037.025290 0.1987116060E-01 after 751 steps, step: 0.17937E-01 mylbfgs> Energy and RMS force= -1037.026003 0.3539654014E-01 after 752 steps, step: 0.25411E-01 mylbfgs> Energy and RMS force= -1037.026835 0.1871800586E-01 after 753 steps, step: 0.31565E-01 mylbfgs> Energy and RMS force= -1037.027358 0.1526416735E-01 after 754 steps, step: 0.13838E-01 mylbfgs> Energy and RMS force= -1037.028000 0.2056662598E-01 after 755 steps, step: 0.13589E-01 mylbfgs> Energy and RMS force= -1037.028591 0.2885210348E-01 after 756 steps, step: 0.22317E-01 mylbfgs> Energy and RMS force= -1037.029259 0.1887192012E-01 after 757 steps, step: 0.15806E-01 mylbfgs> Energy and RMS force= -1037.029996 0.1621707523E-01 after 758 steps, step: 0.22614E-01 mylbfgs> Energy and RMS force= -1037.030485 0.2141560336E-01 after 759 steps, step: 0.17222E-01 mylbfgs> Energy and RMS force= -1037.031192 0.2036172161E-01 after 760 steps, step: 0.27244E-01 mylbfgs> Energy and RMS force= -1037.032020 0.3472942983E-01 after 761 steps, step: 0.39644E-01 mylbfgs> Energy and RMS force= -1037.032884 0.1920739217E-01 after 762 steps, step: 0.18935E-01 mylbfgs> Energy and RMS force= -1037.033440 0.1780839387E-01 after 763 steps, step: 0.49193E-02 mylbfgs> Energy and RMS force= -1037.034301 0.2120178373E-01 after 764 steps, step: 0.12339E-01 mylbfgs> Energy and RMS force= -1037.034750 0.4639828642E-01 after 765 steps, step: 0.41902E-01 mylbfgs> Energy and RMS force= -1037.035702 0.1969867968E-01 after 766 steps, step: 0.70277E-02 mylbfgs> Energy and RMS force= -1037.036294 0.1500877273E-01 after 767 steps, step: 0.17549E-01 mylbfgs> Energy and RMS force= -1037.036843 0.1821099115E-01 after 768 steps, step: 0.21072E-01 mylbfgs> Energy and RMS force= -1037.037702 0.2639110787E-01 after 769 steps, step: 0.36258E-01 mylbfgs> Energy and RMS force= -1037.038371 0.2995343676E-01 after 770 steps, step: 0.40925E-01 mylbfgs> Energy and RMS force= -1037.039036 0.1443070602E-01 after 771 steps, step: 0.70153E-02 mylbfgs> Energy and RMS force= -1037.039508 0.1559659029E-01 after 772 steps, step: 0.69063E-02 mylbfgs> Energy and RMS force= -1037.040014 0.1950021386E-01 after 773 steps, step: 0.10685E-01 mylbfgs> Energy and RMS force= -1037.040581 0.3615442938E-01 after 774 steps, step: 0.27594E-01 mylbfgs> Energy and RMS force= -1037.041303 0.1531775439E-01 after 775 steps, step: 0.13714E-01 mylbfgs> Energy and RMS force= -1037.041666 0.1426571798E-01 after 776 steps, step: 0.11873E-01 mylbfgs> Energy and RMS force= -1037.042164 0.1759183337E-01 after 777 steps, step: 0.20172E-01 mylbfgs> Energy and RMS force= -1037.042820 0.3249806574E-01 after 778 steps, step: 0.29968E-01 mylbfgs> Energy and RMS force= -1037.043620 0.1920951718E-01 after 779 steps, step: 0.20670E-01 mylbfgs> Energy and RMS force= -1037.044288 0.1562729608E-01 after 780 steps, step: 0.10114E-01 mylbfgs> Energy and RMS force= -1037.044965 0.2089571043E-01 after 781 steps, step: 0.12270E-01 mylbfgs> Energy and RMS force= -1037.045616 0.3059880800E-01 after 782 steps, step: 0.24803E-01 mylbfgs> Energy and RMS force= -1037.046331 0.1858142754E-01 after 783 steps, step: 0.12584E-01 mylbfgs> Energy and RMS force= -1037.047034 0.1522706766E-01 after 784 steps, step: 0.20695E-01 mylbfgs> Energy and RMS force= -1037.047482 0.1807199204E-01 after 785 steps, step: 0.14394E-01 mylbfgs> Energy and RMS force= -1037.048196 0.1982422168E-01 after 786 steps, step: 0.26127E-01 mylbfgs> Energy and RMS force= -1037.048814 0.2254072492E-01 after 787 steps, step: 0.18898E-01 mylbfgs> Energy and RMS force= -1037.049436 0.1717485991E-01 after 788 steps, step: 0.98100E-02 mylbfgs> Energy and RMS force= -1037.050160 0.1876332327E-01 after 789 steps, step: 0.12231E-01 mylbfgs> Energy and RMS force= -1037.050899 0.2785734669E-01 after 790 steps, step: 0.22726E-01 mylbfgs> Energy and RMS force= -1037.051761 0.1968654810E-01 after 791 steps, step: 0.24704E-01 mylbfgs> Energy and RMS force= -1037.052563 0.1786606464E-01 after 792 steps, step: 0.25100E-01 mylbfgs> Energy and RMS force= -1037.053130 0.2350583680E-01 after 793 steps, step: 0.29667E-01 mylbfgs> Energy and RMS force= -1037.053706 0.1736143704E-01 after 794 steps, step: 0.17894E-01 mylbfgs> Energy and RMS force= -1037.054438 0.1667391966E-01 after 795 steps, step: 0.13961E-01 mylbfgs> Energy and RMS force= -1037.055012 0.2347121648E-01 after 796 steps, step: 0.22355E-01 mylbfgs> Energy and RMS force= -1037.055672 0.1871287013E-01 after 797 steps, step: 0.18792E-01 mylbfgs> Energy and RMS force= -1037.056410 0.1728681376E-01 after 798 steps, step: 0.20339E-01 mylbfgs> Energy and RMS force= -1037.057107 0.2312260491E-01 after 799 steps, step: 0.24871E-01 mylbfgs> Energy and RMS force= -1037.057804 0.2016115199E-01 after 800 steps, step: 0.22284E-01 mylbfgs> Energy and RMS force= -1037.058610 0.1902856126E-01 after 801 steps, step: 0.18758E-01 mylbfgs> Energy and RMS force= -1037.059347 0.2697166217E-01 after 802 steps, step: 0.24659E-01 mylbfgs> Energy and RMS force= -1037.060046 0.1831746783E-01 after 803 steps, step: 0.15017E-01 mylbfgs> Energy and RMS force= -1037.060686 0.1760715778E-01 after 804 steps, step: 0.11085E-01 mylbfgs> Energy and RMS force= -1037.061434 0.2238410450E-01 after 805 steps, step: 0.21649E-01 mylbfgs> Energy and RMS force= -1037.062107 0.2843748722E-01 after 806 steps, step: 0.28795E-01 mylbfgs> Energy and RMS force= -1037.062776 0.1753458369E-01 after 807 steps, step: 0.13419E-01 mylbfgs> Energy and RMS force= -1037.063501 0.1738046066E-01 after 808 steps, step: 0.19664E-01 mylbfgs> Energy and RMS force= -1037.064077 0.2095136491E-01 after 809 steps, step: 0.16729E-01 mylbfgs> Energy and RMS force= -1037.064859 0.2772927165E-01 after 810 steps, step: 0.36130E-01 mylbfgs> Energy and RMS force= -1037.065569 0.1914103127E-01 after 811 steps, step: 0.13897E-01 mylbfgs> Energy and RMS force= -1037.066136 0.1818585909E-01 after 812 steps, step: 0.82175E-02 mylbfgs> Energy and RMS force= -1037.066904 0.2125556856E-01 after 813 steps, step: 0.18156E-01 mylbfgs> Energy and RMS force= -1037.067386 0.3893033297E-01 after 814 steps, step: 0.31716E-01 mylbfgs> Energy and RMS force= -1037.068161 0.1707549917E-01 after 815 steps, step: 0.74026E-02 mylbfgs> Energy and RMS force= -1037.068682 0.1507039778E-01 after 816 steps, step: 0.15863E-01 mylbfgs> Energy and RMS force= -1037.069172 0.1806451773E-01 after 817 steps, step: 0.13806E-01 mylbfgs> Energy and RMS force= -1037.070009 0.2737863427E-01 after 818 steps, step: 0.38012E-01 mylbfgs> Energy and RMS force= -1037.070761 0.2536206619E-01 after 819 steps, step: 0.35328E-01 mylbfgs> Energy and RMS force= -1037.071380 0.1452871879E-01 after 820 steps, step: 0.29325E-02 mylbfgs> Energy and RMS force= -1037.071990 0.1691229625E-01 after 821 steps, step: 0.15564E-01 mylbfgs> Energy and RMS force= -1037.072492 0.1957138147E-01 after 822 steps, step: 0.11421E-01 mylbfgs> Energy and RMS force= -1037.073312 0.2292820900E-01 after 823 steps, step: 0.39180E-01 mylbfgs> Energy and RMS force= -1037.073887 0.2145479261E-01 after 824 steps, step: 0.36816E-01 mylbfgs> Energy and RMS force= -1037.074356 0.1682099638E-01 after 825 steps, step: 0.59948E-02 mylbfgs> Energy and RMS force= -1037.075062 0.1700526873E-01 after 826 steps, step: 0.19066E-01 mylbfgs> Energy and RMS force= -1037.075678 0.2894486401E-01 after 827 steps, step: 0.30447E-01 mylbfgs> Energy and RMS force= -1037.076443 0.1926705710E-01 after 828 steps, step: 0.24624E-01 mylbfgs> Energy and RMS force= -1037.077272 0.1772387583E-01 after 829 steps, step: 0.31378E-01 mylbfgs> Energy and RMS force= -1037.077932 0.2516329826E-01 after 830 steps, step: 0.32961E-01 mylbfgs> Energy and RMS force= -1037.078705 0.2077217854E-01 after 831 steps, step: 0.21140E-01 mylbfgs> Energy and RMS force= -1037.079625 0.1958542968E-01 after 832 steps, step: 0.26413E-01 mylbfgs> Energy and RMS force= -1037.080447 0.2802191952E-01 after 833 steps, step: 0.29435E-01 mylbfgs> Energy and RMS force= -1037.081240 0.2097703552E-01 after 834 steps, step: 0.13746E-01 mylbfgs> Energy and RMS force= -1037.082218 0.1973254827E-01 after 835 steps, step: 0.23485E-01 mylbfgs> Energy and RMS force= -1037.083115 0.2617990574E-01 after 836 steps, step: 0.32624E-01 mylbfgs> Energy and RMS force= -1037.083970 0.2399227234E-01 after 837 steps, step: 0.45018E-01 mylbfgs> Energy and RMS force= -1037.084640 0.1744326641E-01 after 838 steps, step: 0.18377E-01 mylbfgs> Energy and RMS force= -1037.085361 0.1821027050E-01 after 839 steps, step: 0.25015E-01 mylbfgs> Energy and RMS force= -1037.086015 0.2359669463E-01 after 840 steps, step: 0.17224E-01 mylbfgs> Energy and RMS force= -1037.086913 0.2006935108E-01 after 841 steps, step: 0.28155E-01 mylbfgs> Energy and RMS force= -1037.087749 0.2700804947E-01 after 842 steps, step: 0.32058E-01 mylbfgs> Energy and RMS force= -1037.088459 0.1886791662E-01 after 843 steps, step: 0.16157E-01 mylbfgs> Energy and RMS force= -1037.088976 0.1644920880E-01 after 844 steps, step: 0.75755E-02 mylbfgs> Energy and RMS force= -1037.089775 0.2130588474E-01 after 845 steps, step: 0.26333E-01 mylbfgs> Energy and RMS force= -1037.090298 0.2832317901E-01 after 846 steps, step: 0.25666E-01 mylbfgs> Energy and RMS force= -1037.090826 0.1641624092E-01 after 847 steps, step: 0.97999E-02 mylbfgs> Energy and RMS force= -1037.091397 0.1440465902E-01 after 848 steps, step: 0.28278E-01 mylbfgs> Energy and RMS force= -1037.091816 0.1729414048E-01 after 849 steps, step: 0.18090E-01 mylbfgs> Energy and RMS force= -1037.092491 0.2618545121E-01 after 850 steps, step: 0.40958E-01 mylbfgs> Energy and RMS force= -1037.093097 0.1968159503E-01 after 851 steps, step: 0.14903E-01 mylbfgs> Energy and RMS force= -1037.093511 0.1452659497E-01 after 852 steps, step: 0.25704E-01 mylbfgs> Energy and RMS force= -1037.094031 0.1611773325E-01 after 853 steps, step: 0.18704E-01 mylbfgs> Energy and RMS force= -1037.094502 0.2256508805E-01 after 854 steps, step: 0.19836E-01 mylbfgs> Energy and RMS force= -1037.095034 0.1573144112E-01 after 855 steps, step: 0.20527E-01 mylbfgs> Energy and RMS force= -1037.095564 0.1436353044E-01 after 856 steps, step: 0.28541E-01 mylbfgs> Energy and RMS force= -1037.096043 0.1982353543E-01 after 857 steps, step: 0.23872E-01 mylbfgs> Energy and RMS force= -1037.096613 0.1853559431E-01 after 858 steps, step: 0.15110E-01 mylbfgs> Energy and RMS force= -1037.097355 0.1819177506E-01 after 859 steps, step: 0.17621E-01 mylbfgs> Energy and RMS force= -1037.098003 0.2393438283E-01 after 860 steps, step: 0.17538E-01 mylbfgs> Energy and RMS force= -1037.098594 0.1742571242E-01 after 861 steps, step: 0.10729E-01 mylbfgs> Energy and RMS force= -1037.099246 0.1640927498E-01 after 862 steps, step: 0.29045E-01 mylbfgs> Energy and RMS force= -1037.099889 0.2075015269E-01 after 863 steps, step: 0.33310E-01 mylbfgs> Energy and RMS force= -1037.100529 0.2235104774E-01 after 864 steps, step: 0.41691E-01 mylbfgs> Energy and RMS force= -1037.101079 0.1580458880E-01 after 865 steps, step: 0.14399E-01 mylbfgs> Energy and RMS force= -1037.101651 0.1581490215E-01 after 866 steps, step: 0.13985E-01 mylbfgs> Energy and RMS force= -1037.102225 0.2054409171E-01 after 867 steps, step: 0.15128E-01 mylbfgs> Energy and RMS force= -1037.102879 0.2066796011E-01 after 868 steps, step: 0.25394E-01 mylbfgs> Energy and RMS force= -1037.103397 0.1539000112E-01 after 869 steps, step: 0.17802E-01 mylbfgs> Energy and RMS force= -1037.103845 0.1452937407E-01 after 870 steps, step: 0.20190E-01 mylbfgs> Energy and RMS force= -1037.104314 0.1765976383E-01 after 871 steps, step: 0.19293E-01 mylbfgs> Energy and RMS force= -1037.104872 0.1887673498E-01 after 872 steps, step: 0.34961E-01 mylbfgs> Energy and RMS force= -1037.105356 0.1523093129E-01 after 873 steps, step: 0.13377E-01 mylbfgs> Energy and RMS force= -1037.105835 0.1507106972E-01 after 874 steps, step: 0.12403E-01 mylbfgs> Energy and RMS force= -1037.106340 0.1842376683E-01 after 875 steps, step: 0.12145E-01 mylbfgs> Energy and RMS force= -1037.106978 0.1832106669E-01 after 876 steps, step: 0.17571E-01 mylbfgs> Energy and RMS force= -1037.107556 0.1871610495E-01 after 877 steps, step: 0.24795E-01 mylbfgs> Energy and RMS force= -1037.108103 0.1622834706E-01 after 878 steps, step: 0.16426E-01 mylbfgs> Energy and RMS force= -1037.108707 0.1720926577E-01 after 879 steps, step: 0.23575E-01 mylbfgs> Energy and RMS force= -1037.109330 0.2503368206E-01 after 880 steps, step: 0.36782E-01 mylbfgs> Energy and RMS force= -1037.109930 0.1615292512E-01 after 881 steps, step: 0.15255E-01 mylbfgs> Energy and RMS force= -1037.110405 0.1465066833E-01 after 882 steps, step: 0.11063E-01 mylbfgs> Energy and RMS force= -1037.110906 0.1798930063E-01 after 883 steps, step: 0.15863E-01 mylbfgs> Energy and RMS force= -1037.111419 0.2135484720E-01 after 884 steps, step: 0.19824E-01 mylbfgs> Energy and RMS force= -1037.111884 0.1426089304E-01 after 885 steps, step: 0.13922E-01 mylbfgs> Energy and RMS force= -1037.112356 0.1425960296E-01 after 886 steps, step: 0.11505E-01 mylbfgs> Energy and RMS force= -1037.112764 0.1786393117E-01 after 887 steps, step: 0.17320E-01 mylbfgs> Energy and RMS force= -1037.113301 0.1624017870E-01 after 888 steps, step: 0.20516E-01 mylbfgs> Energy and RMS force= -1037.113742 0.1593236548E-01 after 889 steps, step: 0.17505E-01 mylbfgs> Energy and RMS force= -1037.114149 0.1414464972E-01 after 890 steps, step: 0.10727E-01 mylbfgs> Energy and RMS force= -1037.114584 0.1578715611E-01 after 891 steps, step: 0.15276E-01 mylbfgs> Energy and RMS force= -1037.115054 0.1766424995E-01 after 892 steps, step: 0.15509E-01 mylbfgs> Energy and RMS force= -1037.115486 0.1400891456E-01 after 893 steps, step: 0.14595E-01 mylbfgs> Energy and RMS force= -1037.115888 0.1389031746E-01 after 894 steps, step: 0.13632E-01 mylbfgs> Energy and RMS force= -1037.116248 0.1559770181E-01 after 895 steps, step: 0.16651E-01 mylbfgs> Energy and RMS force= -1037.116664 0.1320461864E-01 after 896 steps, step: 0.14579E-01 mylbfgs> Energy and RMS force= -1037.117070 0.1536993272E-01 after 897 steps, step: 0.18242E-01 mylbfgs> Energy and RMS force= -1037.117413 0.1539917170E-01 after 898 steps, step: 0.12879E-01 mylbfgs> Energy and RMS force= -1037.117740 0.1247178295E-01 after 899 steps, step: 0.84392E-02 mylbfgs> Energy and RMS force= -1037.118198 0.1403226971E-01 after 900 steps, step: 0.14438E-01 mylbfgs> Energy and RMS force= -1037.118512 0.2129498548E-01 after 901 steps, step: 0.15095E-01 mylbfgs> Energy and RMS force= -1037.118868 0.1416579517E-01 after 902 steps, step: 0.10386E-01 mylbfgs> Energy and RMS force= -1037.119407 0.1310854004E-01 after 903 steps, step: 0.19483E-01 mylbfgs> Energy and RMS force= -1037.119795 0.1664197920E-01 after 904 steps, step: 0.18081E-01 mylbfgs> Energy and RMS force= -1037.120402 0.1969259161E-01 after 905 steps, step: 0.38011E-01 mylbfgs> Energy and RMS force= -1037.120932 0.1771726301E-01 after 906 steps, step: 0.19403E-01 mylbfgs> Energy and RMS force= -1037.121406 0.1461766426E-01 after 907 steps, step: 0.99844E-02 mylbfgs> Energy and RMS force= -1037.121884 0.1709708037E-01 after 908 steps, step: 0.15647E-01 mylbfgs> Energy and RMS force= -1037.122311 0.1865930517E-01 after 909 steps, step: 0.18868E-01 mylbfgs> Energy and RMS force= -1037.122750 0.1378292378E-01 after 910 steps, step: 0.17259E-01 mylbfgs> Energy and RMS force= -1037.123264 0.1547427543E-01 after 911 steps, step: 0.30772E-01 mylbfgs> Energy and RMS force= -1037.123557 0.2064931736E-01 after 912 steps, step: 0.21001E-01 mylbfgs> Energy and RMS force= -1037.123874 0.1333950806E-01 after 913 steps, step: 0.54625E-02 mylbfgs> Energy and RMS force= -1037.124333 0.1165121816E-01 after 914 steps, step: 0.18364E-01 mylbfgs> Energy and RMS force= -1037.124595 0.1418688310E-01 after 915 steps, step: 0.15634E-01 mylbfgs> Energy and RMS force= -1037.125036 0.1452253653E-01 after 916 steps, step: 0.25107E-01 mylbfgs> Energy and RMS force= -1037.125394 0.1648547773E-01 after 917 steps, step: 0.18225E-01 mylbfgs> Energy and RMS force= -1037.125735 0.1263622439E-01 after 918 steps, step: 0.81464E-02 mylbfgs> Energy and RMS force= -1037.126111 0.1378112169E-01 after 919 steps, step: 0.90911E-02 mylbfgs> Energy and RMS force= -1037.126450 0.1787410470E-01 after 920 steps, step: 0.19749E-01 mylbfgs> Energy and RMS force= -1037.126818 0.1307113443E-01 after 921 steps, step: 0.98007E-02 mylbfgs> Energy and RMS force= -1037.127302 0.1438412995E-01 after 922 steps, step: 0.19839E-01 mylbfgs> Energy and RMS force= -1037.127642 0.1976617859E-01 after 923 steps, step: 0.19762E-01 mylbfgs> Energy and RMS force= -1037.128042 0.1495926052E-01 after 924 steps, step: 0.12843E-01 mylbfgs> Energy and RMS force= -1037.128714 0.1534810223E-01 after 925 steps, step: 0.29541E-01 mylbfgs> Energy and RMS force= -1037.129059 0.2318006904E-01 after 926 steps, step: 0.18308E-01 mylbfgs> Energy and RMS force= -1037.129451 0.1559769511E-01 after 927 steps, step: 0.92099E-02 mylbfgs> Energy and RMS force= -1037.130059 0.1284156730E-01 after 928 steps, step: 0.18740E-01 mylbfgs> Energy and RMS force= -1037.130410 0.1551193655E-01 after 929 steps, step: 0.17094E-01 mylbfgs> Energy and RMS force= -1037.130947 0.1727455396E-01 after 930 steps, step: 0.32725E-01 mylbfgs> Energy and RMS force= -1037.131403 0.1649655813E-01 after 931 steps, step: 0.21782E-01 mylbfgs> Energy and RMS force= -1037.131827 0.1411470290E-01 after 932 steps, step: 0.14108E-01 mylbfgs> Energy and RMS force= -1037.132289 0.1720328750E-01 after 933 steps, step: 0.21000E-01 mylbfgs> Energy and RMS force= -1037.132698 0.1780183608E-01 after 934 steps, step: 0.18043E-01 mylbfgs> Energy and RMS force= -1037.133111 0.1397067404E-01 after 935 steps, step: 0.14978E-01 mylbfgs> Energy and RMS force= -1037.133691 0.1689902392E-01 after 936 steps, step: 0.26922E-01 mylbfgs> Energy and RMS force= -1037.134073 0.2282334867E-01 after 937 steps, step: 0.22414E-01 mylbfgs> Energy and RMS force= -1037.134500 0.1594910201E-01 after 938 steps, step: 0.84506E-02 mylbfgs> Energy and RMS force= -1037.135213 0.1421159547E-01 after 939 steps, step: 0.24085E-01 mylbfgs> Energy and RMS force= -1037.135578 0.1851451030E-01 after 940 steps, step: 0.15194E-01 mylbfgs> Energy and RMS force= -1037.136085 0.1428525727E-01 after 941 steps, step: 0.25655E-01 mylbfgs> Energy and RMS force= -1037.136531 0.2162818875E-01 after 942 steps, step: 0.36577E-01 mylbfgs> Energy and RMS force= -1037.136930 0.1364861565E-01 after 943 steps, step: 0.13305E-01 mylbfgs> Energy and RMS force= -1037.137196 0.1201311130E-01 after 944 steps, step: 0.11418E-01 mylbfgs> Energy and RMS force= -1037.137650 0.1385123829E-01 after 945 steps, step: 0.92286E-02 mylbfgs> Energy and RMS force= -1037.137922 0.2417852797E-01 after 946 steps, step: 0.21334E-01 mylbfgs> Energy and RMS force= -1037.138268 0.1335131241E-01 after 947 steps, step: 0.23715E-01 mylbfgs> Energy and RMS force= -1037.138634 0.1113168382E-01 after 948 steps, step: 0.12930E-01 mylbfgs> Energy and RMS force= -1037.138903 0.1272724362E-01 after 949 steps, step: 0.28497E-01 mylbfgs> Energy and RMS force= -1037.139243 0.2572088727E-01 after 950 steps, step: 0.24906E-01 mylbfgs> Energy and RMS force= -1037.139700 0.1277863902E-01 after 951 steps, step: 0.18526E-01 mylbfgs> Energy and RMS force= -1037.139974 0.1091629436E-01 after 952 steps, step: 0.95707E-02 mylbfgs> Energy and RMS force= -1037.140347 0.1326757391E-01 after 953 steps, step: 0.80650E-02 mylbfgs> Energy and RMS force= -1037.140636 0.2642512468E-01 after 954 steps, step: 0.20755E-01 mylbfgs> Energy and RMS force= -1037.141058 0.1317178516E-01 after 955 steps, step: 0.10277E-01 mylbfgs> Energy and RMS force= -1037.141387 0.1073295499E-01 after 956 steps, step: 0.12452E-01 mylbfgs> Energy and RMS force= -1037.141685 0.1270385507E-01 after 957 steps, step: 0.14201E-01 mylbfgs> Energy and RMS force= -1037.142094 0.2170621841E-01 after 958 steps, step: 0.23246E-01 mylbfgs> Energy and RMS force= -1037.142534 0.1323516694E-01 after 959 steps, step: 0.25844E-01 mylbfgs> Energy and RMS force= -1037.142841 0.1030183731E-01 after 960 steps, step: 0.74861E-02 mylbfgs> Energy and RMS force= -1037.143256 0.1522745207E-01 after 961 steps, step: 0.17505E-01 mylbfgs> Energy and RMS force= -1037.143564 0.2003563405E-01 after 962 steps, step: 0.20290E-01 mylbfgs> Energy and RMS force= -1037.143917 0.1409488793E-01 after 963 steps, step: 0.11830E-01 mylbfgs> Energy and RMS force= -1037.144433 0.1216301155E-01 after 964 steps, step: 0.32545E-01 mylbfgs> Energy and RMS force= -1037.144663 0.1527863677E-01 after 965 steps, step: 0.12884E-01 mylbfgs> Energy and RMS force= -1037.144944 0.1250984460E-01 after 966 steps, step: 0.98523E-02 mylbfgs> Energy and RMS force= -1037.145321 0.1823579621E-01 after 967 steps, step: 0.23791E-01 mylbfgs> Energy and RMS force= -1037.145605 0.1286626213E-01 after 968 steps, step: 0.71713E-02 mylbfgs> Energy and RMS force= -1037.145801 0.1111703638E-01 after 969 steps, step: 0.34930E-02 mylbfgs> Energy and RMS force= -1037.146244 0.1426562896E-01 after 970 steps, step: 0.20726E-01 mylbfgs> Energy and RMS force= -1037.146329 0.2638543907E-01 after 971 steps, step: 0.21563E-01 mylbfgs> Energy and RMS force= -1037.146619 0.1107895364E-01 after 972 steps, step: 0.54260E-02 mylbfgs> Energy and RMS force= -1037.146806 0.7934791648E-02 after 973 steps, step: 0.61347E-02 mylbfgs> Energy and RMS force= -1037.147055 0.1118617992E-01 after 974 steps, step: 0.15380E-01 mylbfgs> Energy and RMS force= -1037.147380 0.1264322638E-01 after 975 steps, step: 0.14750E-01 mylbfgs> Energy and RMS force= -1037.147351 0.4029450804E-01 after 976 steps, step: 0.46401E-01 mylbfgs> Energy and RMS force= -1037.148054 0.1124923464E-01 after 977 steps, step: 0.74114E-02 mylbfgs> Energy and RMS force= -1037.148259 0.8828659468E-02 after 978 steps, step: 0.29881E-02 mylbfgs> Energy and RMS force= -1037.148625 0.1267387474E-01 after 979 steps, step: 0.17081E-01 mylbfgs> Energy and RMS force= -1037.149026 0.1635937141E-01 after 980 steps, step: 0.23911E-01 mylbfgs> Energy and RMS force= -1037.149423 0.1725855200E-01 after 981 steps, step: 0.46443E-01 mylbfgs> Energy and RMS force= -1037.149750 0.1097662882E-01 after 982 steps, step: 0.89985E-02 mylbfgs> Energy and RMS force= -1037.150005 0.1164226216E-01 after 983 steps, step: 0.40329E-02 mylbfgs> Energy and RMS force= -1037.150307 0.1296927645E-01 after 984 steps, step: 0.81416E-02 mylbfgs> Energy and RMS force= -1037.150510 0.3135324049E-01 after 985 steps, step: 0.25989E-01 mylbfgs> Energy and RMS force= -1037.150997 0.1091772976E-01 after 986 steps, step: 0.11203E-01 mylbfgs> Energy and RMS force= -1037.151187 0.8846893100E-02 after 987 steps, step: 0.70658E-02 mylbfgs> Energy and RMS force= -1037.151435 0.1099468139E-01 after 988 steps, step: 0.18023E-01 mylbfgs> Energy and RMS force= -1037.151761 0.1715847827E-01 after 989 steps, step: 0.21908E-01 mylbfgs> Energy and RMS force= -1037.152097 0.1186687688E-01 after 990 steps, step: 0.26884E-01 mylbfgs> Energy and RMS force= -1037.152334 0.9460282048E-02 after 991 steps, step: 0.12169E-01 mylbfgs> Energy and RMS force= -1037.152579 0.1103303084E-01 after 992 steps, step: 0.69412E-02 mylbfgs> Energy and RMS force= -1037.152810 0.1234400389E-01 after 993 steps, step: 0.72393E-02 mylbfgs> Energy and RMS force= -1037.153091 0.1256161495E-01 after 994 steps, step: 0.19027E-01 mylbfgs> Energy and RMS force= -1037.153285 0.1083143921E-01 after 995 steps, step: 0.11509E-01 mylbfgs> Energy and RMS force= -1037.153435 0.9546192532E-02 after 996 steps, step: 0.49325E-02 mylbfgs> Energy and RMS force= -1037.153696 0.9872233812E-02 after 997 steps, step: 0.14486E-01 mylbfgs> Energy and RMS force= -1037.153809 0.2258701205E-01 after 998 steps, step: 0.19466E-01 mylbfgs> Energy and RMS force= -1037.154058 0.9748710095E-02 after 999 steps, step: 0.43995E-02 mylbfgs> Energy and RMS force= -1037.154220 0.8102095560E-02 after 1000 steps, step: 0.48967E-02 mylbfgs> Energy and RMS force= -1037.154409 0.1051606422E-01 after 1001 steps, step: 0.74924E-02 mylbfgs> Energy and RMS force= -1037.154746 0.1206216685E-01 after 1002 steps, step: 0.16461E-01 energy increase: -1037.15474575942 to -1037.15441119420 decreasing step to 0.34536259E-02 mylbfgs> Energy and RMS force= -1037.154826 0.1173104163E-01 after 1003 steps, step: 0.34536E-02 mylbfgs> Energy and RMS force= -1037.155239 0.9848594234E-02 after 1004 steps, step: 0.24786E-01 mylbfgs> Energy and RMS force= -1037.155587 0.1076541550E-01 after 1005 steps, step: 0.19577E-01 mylbfgs> Energy and RMS force= -1037.155900 0.2002861879E-01 after 1006 steps, step: 0.32214E-01 mylbfgs> Energy and RMS force= -1037.156179 0.1041060705E-01 after 1007 steps, step: 0.37348E-02 mylbfgs> Energy and RMS force= -1037.156294 0.8563526544E-02 after 1008 steps, step: 0.46679E-02 mylbfgs> Energy and RMS force= -1037.156564 0.1109532148E-01 after 1009 steps, step: 0.10143E-01 mylbfgs> Energy and RMS force= -1037.156621 0.3339260644E-01 after 1010 steps, step: 0.26527E-01 mylbfgs> Energy and RMS force= -1037.157001 0.1191605641E-01 after 1011 steps, step: 0.93720E-02 mylbfgs> Energy and RMS force= -1037.157147 0.9262377192E-02 after 1012 steps, step: 0.11194E-01 mylbfgs> Energy and RMS force= -1037.157315 0.1369445345E-01 after 1013 steps, step: 0.18415E-01 mylbfgs> Energy and RMS force= -1037.157543 0.1758034463E-01 after 1014 steps, step: 0.19829E-01 mylbfgs> Energy and RMS force= -1037.157767 0.1195699435E-01 after 1015 steps, step: 0.74941E-02 mylbfgs> Energy and RMS force= -1037.158068 0.1117962409E-01 after 1016 steps, step: 0.72129E-02 mylbfgs> Energy and RMS force= -1037.158128 0.2543222556E-01 after 1017 steps, step: 0.71433E-02 mylbfgs> Energy and RMS force= -1037.158315 0.1150137133E-01 after 1018 steps, step: 0.61216E-02 mylbfgs> Energy and RMS force= -1037.158482 0.9203581282E-02 after 1019 steps, step: 0.65459E-02 mylbfgs> Energy and RMS force= -1037.158673 0.1286333283E-01 after 1020 steps, step: 0.20045E-01 mylbfgs> Energy and RMS force= -1037.158937 0.1305386149E-01 after 1021 steps, step: 0.15701E-01 mylbfgs> Energy and RMS force= -1037.159254 0.2780754424E-01 after 1022 steps, step: 0.41386E-01 mylbfgs> Energy and RMS force= -1037.159534 0.2160977977E-01 after 1023 steps, step: 0.15075E-01 mylbfgs> Energy and RMS force= -1037.159740 0.1046415628E-01 after 1024 steps, step: 0.19391E-01 mylbfgs> Energy and RMS force= -1037.159897 0.9024992861E-02 after 1025 steps, step: 0.37020E-02 mylbfgs> Energy and RMS force= -1037.160060 0.1089690434E-01 after 1026 steps, step: 0.54300E-02 mylbfgs> Energy and RMS force= -1037.160151 0.3386572413E-01 after 1027 steps, step: 0.17109E-01 mylbfgs> Energy and RMS force= -1037.160483 0.1136957223E-01 after 1028 steps, step: 0.22633E-01 mylbfgs> Energy and RMS force= -1037.160610 0.9113253113E-02 after 1029 steps, step: 0.81327E-02 mylbfgs> Energy and RMS force= -1037.160783 0.1056839331E-01 after 1030 steps, step: 0.22008E-01 mylbfgs> Energy and RMS force= -1037.160947 0.2597296765E-01 after 1031 steps, step: 0.18763E-01 mylbfgs> Energy and RMS force= -1037.161197 0.1321737623E-01 after 1032 steps, step: 0.98948E-02 mylbfgs> Energy and RMS force= -1037.161413 0.1041651960E-01 after 1033 steps, step: 0.80542E-02 mylbfgs> Energy and RMS force= -1037.161607 0.1217206028E-01 after 1034 steps, step: 0.58618E-02 mylbfgs> Energy and RMS force= -1037.161729 0.3008731654E-01 after 1035 steps, step: 0.14680E-01 mylbfgs> Energy and RMS force= -1037.161998 0.1281167610E-01 after 1036 steps, step: 0.10418E-01 mylbfgs> Energy and RMS force= -1037.162188 0.1038116207E-01 after 1037 steps, step: 0.11280E-01 mylbfgs> Energy and RMS force= -1037.162376 0.1302181538E-01 after 1038 steps, step: 0.19335E-01 mylbfgs> Energy and RMS force= -1037.162709 0.1508992964E-01 after 1039 steps, step: 0.20761E-01 energy increase: -1037.16270885494 to -1037.16243535209 decreasing step to 0.57746883E-02 mylbfgs> Energy and RMS force= -1037.162800 0.1399333148E-01 after 1040 steps, step: 0.57747E-02 mylbfgs> Energy and RMS force= -1037.163249 0.1142255608E-01 after 1041 steps, step: 0.37446E-01 mylbfgs> Energy and RMS force= -1037.163581 0.1797380395E-01 after 1042 steps, step: 0.21053E-01 mylbfgs> Energy and RMS force= -1037.164008 0.1363938260E-01 after 1043 steps, step: 0.30213E-01 mylbfgs> Energy and RMS force= -1037.164250 0.1129849580E-01 after 1044 steps, step: 0.42063E-02 mylbfgs> Energy and RMS force= -1037.164450 0.1347270247E-01 after 1045 steps, step: 0.64485E-02 mylbfgs> Energy and RMS force= -1037.164633 0.1445962875E-01 after 1046 steps, step: 0.78036E-02 mylbfgs> Energy and RMS force= -1037.164810 0.9874752492E-02 after 1047 steps, step: 0.14617E-01 mylbfgs> Energy and RMS force= -1037.165030 0.9940232731E-02 after 1048 steps, step: 0.23888E-01 mylbfgs> Energy and RMS force= -1037.165103 0.2175952538E-01 after 1049 steps, step: 0.13841E-01 mylbfgs> Energy and RMS force= -1037.165255 0.1038775629E-01 after 1050 steps, step: 0.53239E-02 mylbfgs> Energy and RMS force= -1037.165403 0.8426313243E-02 after 1051 steps, step: 0.51961E-02 mylbfgs> Energy and RMS force= -1037.165521 0.9940300461E-02 after 1052 steps, step: 0.46691E-02 mylbfgs> Energy and RMS force= -1037.165795 0.1270600108E-01 after 1053 steps, step: 0.12333E-01 energy increase: -1037.16579540721 to -1037.16564410525 decreasing step to 0.39920869E-02 mylbfgs> Energy and RMS force= -1037.165862 0.1155558397E-01 after 1054 steps, step: 0.39921E-02 mylbfgs> Energy and RMS force= -1037.166174 0.1028036302E-01 after 1055 steps, step: 0.34120E-01 mylbfgs> Energy and RMS force= -1037.166164 0.3203904771E-01 after 1056 steps, step: 0.18161E-01 mylbfgs> Energy and RMS force= -1037.166413 0.1230638387E-01 after 1057 steps, step: 0.23836E-02 mylbfgs> Energy and RMS force= -1037.166539 0.7820098022E-02 after 1058 steps, step: 0.40659E-02 mylbfgs> Energy and RMS force= -1037.166721 0.1010796504E-01 after 1059 steps, step: 0.99519E-02 mylbfgs> Energy and RMS force= -1037.166918 0.1077530316E-01 after 1060 steps, step: 0.14520E-01 energy increase: -1037.16691836132 to -1037.16665795047 decreasing step to 0.38879097E-02 mylbfgs> Energy and RMS force= -1037.166971 0.1044221816E-01 after 1061 steps, step: 0.38879E-02 mylbfgs> Energy and RMS force= -1037.167235 0.9425371796E-02 after 1062 steps, step: 0.28262E-01 mylbfgs> Energy and RMS force= -1037.167450 0.1561190640E-01 after 1063 steps, step: 0.17001E-01 mylbfgs> Energy and RMS force= -1037.167721 0.1067738702E-01 after 1064 steps, step: 0.25712E-01 mylbfgs> Energy and RMS force= -1037.167878 0.1004572269E-01 after 1065 steps, step: 0.67937E-02 mylbfgs> Energy and RMS force= -1037.168032 0.1163600297E-01 after 1066 steps, step: 0.81825E-02 mylbfgs> Energy and RMS force= -1037.168210 0.1077662535E-01 after 1067 steps, step: 0.61315E-02 mylbfgs> Energy and RMS force= -1037.168412 0.1186074367E-01 after 1068 steps, step: 0.16506E-01 mylbfgs> Energy and RMS force= -1037.168563 0.1514768364E-01 after 1069 steps, step: 0.19403E-01 mylbfgs> Energy and RMS force= -1037.168695 0.8964450415E-02 after 1070 steps, step: 0.77964E-02 mylbfgs> Energy and RMS force= -1037.168882 0.1027212705E-01 after 1071 steps, step: 0.15785E-01 mylbfgs> Energy and RMS force= -1037.169032 0.1294046928E-01 after 1072 steps, step: 0.11053E-01 mylbfgs> Energy and RMS force= -1037.169185 0.1944637131E-01 after 1073 steps, step: 0.22695E-01 mylbfgs> Energy and RMS force= -1037.169365 0.8949076585E-02 after 1074 steps, step: 0.39447E-02 mylbfgs> Energy and RMS force= -1037.169498 0.9788227209E-02 after 1075 steps, step: 0.46486E-02 mylbfgs> Energy and RMS force= -1037.169637 0.1119101785E-01 after 1076 steps, step: 0.63383E-02 mylbfgs> Energy and RMS force= -1037.169677 0.3148506294E-01 after 1077 steps, step: 0.17476E-01 mylbfgs> Energy and RMS force= -1037.169935 0.1038462365E-01 after 1078 steps, step: 0.32728E-02 mylbfgs> Energy and RMS force= -1037.170038 0.7586960276E-02 after 1079 steps, step: 0.63203E-02 mylbfgs> Energy and RMS force= -1037.170175 0.1074173672E-01 after 1080 steps, step: 0.10252E-01 mylbfgs> Energy and RMS force= -1037.170346 0.1343409951E-01 after 1081 steps, step: 0.13857E-01 mylbfgs> Energy and RMS force= -1037.170487 0.2166854703E-01 after 1082 steps, step: 0.29176E-01 mylbfgs> Energy and RMS force= -1037.170696 0.8979673032E-02 after 1083 steps, step: 0.47512E-02 mylbfgs> Energy and RMS force= -1037.170815 0.1052638223E-01 after 1084 steps, step: 0.41539E-02 mylbfgs> Energy and RMS force= -1037.170980 0.1237922445E-01 after 1085 steps, step: 0.74468E-02 mylbfgs> Energy and RMS force= -1037.171002 0.3730639326E-01 after 1086 steps, step: 0.28294E-01 mylbfgs> Energy and RMS force= -1037.171331 0.1139710557E-01 after 1087 steps, step: 0.70161E-02 mylbfgs> Energy and RMS force= -1037.171445 0.8112156279E-02 after 1088 steps, step: 0.55096E-02 mylbfgs> Energy and RMS force= -1037.171596 0.1101981341E-01 after 1089 steps, step: 0.14667E-01 mylbfgs> Energy and RMS force= -1037.171782 0.1182098917E-01 after 1090 steps, step: 0.11821E-01 energy increase: -1037.17178245726 to -1037.17153483883 decreasing step to 0.28737467E-02 mylbfgs> Energy and RMS force= -1037.171836 0.1133948663E-01 after 1091 steps, step: 0.28737E-02 mylbfgs> Energy and RMS force= -1037.172092 0.8999574140E-02 after 1092 steps, step: 0.21497E-01 mylbfgs> Energy and RMS force= -1037.172295 0.9364396863E-02 after 1093 steps, step: 0.99100E-02 mylbfgs> Energy and RMS force= -1037.172479 0.2480705728E-01 after 1094 steps, step: 0.27788E-01 mylbfgs> Energy and RMS force= -1037.172686 0.1107419316E-01 after 1095 steps, step: 0.56692E-02 mylbfgs> Energy and RMS force= -1037.172756 0.8951885384E-02 after 1096 steps, step: 0.53138E-02 mylbfgs> Energy and RMS force= -1037.172966 0.9493110712E-02 after 1097 steps, step: 0.42356E-02 mylbfgs> Energy and RMS force= -1037.173103 0.2468350933E-01 after 1098 steps, step: 0.32551E-01 mylbfgs> Energy and RMS force= -1037.173302 0.1048560433E-01 after 1099 steps, step: 0.49645E-02 mylbfgs> Energy and RMS force= -1037.173425 0.8327641521E-02 after 1100 steps, step: 0.17219E-01 mylbfgs> Energy and RMS force= -1037.173542 0.9801951172E-02 after 1101 steps, step: 0.15097E-01 mylbfgs> Energy and RMS force= -1037.173802 0.1172546453E-01 after 1102 steps, step: 0.28529E-01 energy increase: -1037.17380206059 to -1037.17346256113 decreasing step to 0.48451657E-02 mylbfgs> Energy and RMS force= -1037.173858 0.1095475379E-01 after 1103 steps, step: 0.48452E-02 mylbfgs> Energy and RMS force= -1037.174117 0.9726680435E-02 after 1104 steps, step: 0.21268E-01 mylbfgs> Energy and RMS force= -1037.174355 0.1422227792E-01 after 1105 steps, step: 0.19575E-01 mylbfgs> Energy and RMS force= -1037.174639 0.1401542564E-01 after 1106 steps, step: 0.30331E-01 mylbfgs> Energy and RMS force= -1037.174810 0.9088423774E-02 after 1107 steps, step: 0.16603E-01 mylbfgs> Energy and RMS force= -1037.174942 0.9424992510E-02 after 1108 steps, step: 0.38132E-02 mylbfgs> Energy and RMS force= -1037.175077 0.2185565417E-01 after 1109 steps, step: 0.11084E-01 mylbfgs> Energy and RMS force= -1037.175282 0.9158089581E-02 after 1110 steps, step: 0.11172E-01 mylbfgs> Energy and RMS force= -1037.175415 0.8701661269E-02 after 1111 steps, step: 0.27341E-01 mylbfgs> Energy and RMS force= -1037.175561 0.9217732039E-02 after 1112 steps, step: 0.15852E-01 mylbfgs> Energy and RMS force= -1037.175595 0.3273935563E-01 after 1113 steps, step: 0.37344E-01 mylbfgs> Energy and RMS force= -1037.175880 0.9232074326E-02 after 1114 steps, step: 0.59283E-02 mylbfgs> Energy and RMS force= -1037.175979 0.7482827691E-02 after 1115 steps, step: 0.16408E-01 mylbfgs> Energy and RMS force= -1037.176127 0.9081678240E-02 after 1116 steps, step: 0.83032E-02 mylbfgs> Energy and RMS force= -1037.176374 0.1005206969E-01 after 1117 steps, step: 0.12337E-01 mylbfgs> Energy and RMS force= -1037.176328 0.4291780316E-01 after 1118 steps, step: 0.43037E-01 mylbfgs> Energy and RMS force= -1037.176803 0.9652757245E-02 after 1119 steps, step: 0.12579E-01 mylbfgs> Energy and RMS force= -1037.176892 0.7366923763E-02 after 1120 steps, step: 0.18557E-02 mylbfgs> Energy and RMS force= -1037.177095 0.1004557537E-01 after 1121 steps, step: 0.28744E-01 mylbfgs> Energy and RMS force= -1037.177283 0.1974892600E-01 after 1122 steps, step: 0.12472E-01 mylbfgs> Energy and RMS force= -1037.177503 0.1133593161E-01 after 1123 steps, step: 0.11518E-01 mylbfgs> Energy and RMS force= -1037.177704 0.1003555388E-01 after 1124 steps, step: 0.14674E-01 mylbfgs> Energy and RMS force= -1037.177835 0.1492584926E-01 after 1125 steps, step: 0.10421E-01 mylbfgs> Energy and RMS force= -1037.177998 0.1139621961E-01 after 1126 steps, step: 0.81941E-02 mylbfgs> Energy and RMS force= -1037.178258 0.1292546876E-01 after 1127 steps, step: 0.27592E-01 mylbfgs> Energy and RMS force= -1037.178385 0.1889227117E-01 after 1128 steps, step: 0.28222E-01 mylbfgs> Energy and RMS force= -1037.178523 0.1085192460E-01 after 1129 steps, step: 0.44254E-02 mylbfgs> Energy and RMS force= -1037.178706 0.1012381030E-01 after 1130 steps, step: 0.11584E-01 mylbfgs> Energy and RMS force= -1037.178855 0.1228956475E-01 after 1131 steps, step: 0.10070E-01 mylbfgs> Energy and RMS force= -1037.178948 0.3203151206E-01 after 1132 steps, step: 0.28159E-01 mylbfgs> Energy and RMS force= -1037.179220 0.1096645038E-01 after 1133 steps, step: 0.26838E-02 mylbfgs> Energy and RMS force= -1037.179336 0.8874271087E-02 after 1134 steps, step: 0.31849E-02 mylbfgs> Energy and RMS force= -1037.179496 0.1158407187E-01 after 1135 steps, step: 0.11845E-01 mylbfgs> Energy and RMS force= -1037.179710 0.1198272154E-01 after 1136 steps, step: 0.18596E-01 mylbfgs> Energy and RMS force= -1037.179786 0.3689723818E-01 after 1137 steps, step: 0.37342E-01 mylbfgs> Energy and RMS force= -1037.180172 0.9853133304E-02 after 1138 steps, step: 0.12810E-01 mylbfgs> Energy and RMS force= -1037.180288 0.7651674416E-02 after 1139 steps, step: 0.21711E-02 mylbfgs> Energy and RMS force= -1037.180458 0.1045153171E-01 after 1140 steps, step: 0.88278E-02 mylbfgs> Energy and RMS force= -1037.180530 0.2896217323E-01 after 1141 steps, step: 0.20863E-01 mylbfgs> Energy and RMS force= -1037.180748 0.1200515157E-01 after 1142 steps, step: 0.29398E-02 mylbfgs> Energy and RMS force= -1037.180895 0.8466019438E-02 after 1143 steps, step: 0.92573E-02 mylbfgs> Energy and RMS force= -1037.181030 0.1097953471E-01 after 1144 steps, step: 0.14563E-01 mylbfgs> Energy and RMS force= -1037.181246 0.1258884202E-01 after 1145 steps, step: 0.18618E-01 mylbfgs> Energy and RMS force= -1037.181335 0.3082611632E-01 after 1146 steps, step: 0.52519E-01 mylbfgs> Energy and RMS force= -1037.181659 0.9395587812E-02 after 1147 steps, step: 0.83078E-02 mylbfgs> Energy and RMS force= -1037.181762 0.9137200645E-02 after 1148 steps, step: 0.43242E-02 mylbfgs> Energy and RMS force= -1037.181962 0.1283420676E-01 after 1149 steps, step: 0.83083E-02 mylbfgs> Energy and RMS force= -1037.182057 0.3095580980E-01 after 1150 steps, step: 0.19145E-01 mylbfgs> Energy and RMS force= -1037.182328 0.1168584076E-01 after 1151 steps, step: 0.11248E-01 mylbfgs> Energy and RMS force= -1037.182479 0.9880533378E-02 after 1152 steps, step: 0.15279E-01 mylbfgs> Energy and RMS force= -1037.182653 0.1239738803E-01 after 1153 steps, step: 0.20079E-01 mylbfgs> Energy and RMS force= -1037.182941 0.1618553516E-01 after 1154 steps, step: 0.25273E-01 mylbfgs> Energy and RMS force= -1037.182898 0.3809124347E-01 after 1155 steps, step: 0.43945E-01 mylbfgs> Energy and RMS force= -1037.183302 0.9025515385E-02 after 1156 steps, step: 0.15646E-01 mylbfgs> Energy and RMS force= -1037.183374 0.7922823046E-02 after 1157 steps, step: 0.39323E-02 mylbfgs> Energy and RMS force= -1037.183529 0.1021174067E-01 after 1158 steps, step: 0.39394E-02 mylbfgs> Energy and RMS force= -1037.183719 0.1460740438E-01 after 1159 steps, step: 0.16915E-01 mylbfgs> Energy and RMS force= -1037.183854 0.1791167154E-01 after 1160 steps, step: 0.29882E-01 mylbfgs> Energy and RMS force= -1037.184003 0.8055745555E-02 after 1161 steps, step: 0.57276E-02 mylbfgs> Energy and RMS force= -1037.184103 0.8881969579E-02 after 1162 steps, step: 0.87049E-02 mylbfgs> Energy and RMS force= -1037.184219 0.1120153237E-01 after 1163 steps, step: 0.77988E-02 mylbfgs> Energy and RMS force= -1037.184394 0.2410890367E-01 after 1164 steps, step: 0.17426E-01 mylbfgs> Energy and RMS force= -1037.184623 0.1148608263E-01 after 1165 steps, step: 0.11030E-01 mylbfgs> Energy and RMS force= -1037.184772 0.9157569754E-02 after 1166 steps, step: 0.42013E-02 mylbfgs> Energy and RMS force= -1037.184944 0.1189106780E-01 after 1167 steps, step: 0.11703E-01 mylbfgs> Energy and RMS force= -1037.185124 0.1773581012E-01 after 1168 steps, step: 0.17565E-01 mylbfgs> Energy and RMS force= -1037.185351 0.1233517715E-01 after 1169 steps, step: 0.25896E-01 mylbfgs> Energy and RMS force= -1037.185560 0.9659088789E-02 after 1170 steps, step: 0.23669E-01 mylbfgs> Energy and RMS force= -1037.185730 0.1759458954E-01 after 1171 steps, step: 0.20937E-01 mylbfgs> Energy and RMS force= -1037.185880 0.1195979017E-01 after 1172 steps, step: 0.51310E-02 mylbfgs> Energy and RMS force= -1037.186025 0.1063801882E-01 after 1173 steps, step: 0.41415E-02 mylbfgs> Energy and RMS force= -1037.186209 0.1244609474E-01 after 1174 steps, step: 0.10349E-01 mylbfgs> Energy and RMS force= -1037.186307 0.2249353686E-01 after 1175 steps, step: 0.15082E-01 mylbfgs> Energy and RMS force= -1037.186461 0.1175923338E-01 after 1176 steps, step: 0.93789E-02 mylbfgs> Energy and RMS force= -1037.186610 0.9870724521E-02 after 1177 steps, step: 0.11174E-01 mylbfgs> Energy and RMS force= -1037.186735 0.1094599635E-01 after 1178 steps, step: 0.18661E-01 mylbfgs> Energy and RMS force= -1037.186928 0.1076367353E-01 after 1179 steps, step: 0.14588E-01 mylbfgs> Energy and RMS force= -1037.186856 0.3677425900E-01 after 1180 steps, step: 0.37868E-01 mylbfgs> Energy and RMS force= -1037.187186 0.8256486122E-02 after 1181 steps, step: 0.64632E-02 mylbfgs> Energy and RMS force= -1037.187244 0.6674310732E-02 after 1182 steps, step: 0.85539E-02 mylbfgs> Energy and RMS force= -1037.187375 0.9235470179E-02 after 1183 steps, step: 0.96908E-02 mylbfgs> Energy and RMS force= -1037.187478 0.1934663319E-01 after 1184 steps, step: 0.10323E-01 mylbfgs> Energy and RMS force= -1037.187624 0.9888723598E-02 after 1185 steps, step: 0.86479E-02 mylbfgs> Energy and RMS force= -1037.187753 0.8128514552E-02 after 1186 steps, step: 0.26900E-01 mylbfgs> Energy and RMS force= -1037.187875 0.9833495934E-02 after 1187 steps, step: 0.12014E-01 mylbfgs> Energy and RMS force= -1037.188050 0.1781257861E-01 after 1188 steps, step: 0.26773E-01 mylbfgs> Energy and RMS force= -1037.188252 0.1167440981E-01 after 1189 steps, step: 0.23902E-01 mylbfgs> Energy and RMS force= -1037.188410 0.9277731486E-02 after 1190 steps, step: 0.98415E-02 mylbfgs> Energy and RMS force= -1037.188587 0.1701207131E-01 after 1191 steps, step: 0.74031E-02 mylbfgs> Energy and RMS force= -1037.188726 0.1369364400E-01 after 1192 steps, step: 0.16041E-01 mylbfgs> Energy and RMS force= -1037.188844 0.1117581284E-01 after 1193 steps, step: 0.43785E-02 mylbfgs> Energy and RMS force= -1037.189069 0.1234945240E-01 after 1194 steps, step: 0.27857E-01 mylbfgs> Energy and RMS force= -1037.189155 0.2043370763E-01 after 1195 steps, step: 0.27208E-01 mylbfgs> Energy and RMS force= -1037.189282 0.1233228513E-01 after 1196 steps, step: 0.50189E-02 mylbfgs> Energy and RMS force= -1037.189493 0.9842851256E-02 after 1197 steps, step: 0.93929E-02 mylbfgs> Energy and RMS force= -1037.189613 0.1097272437E-01 after 1198 steps, step: 0.10930E-01 mylbfgs> Energy and RMS force= -1037.189882 0.1336262469E-01 after 1199 steps, step: 0.32923E-01 energy increase: -1037.18988219111 to -1037.18955456796 decreasing step to 0.37399013E-02 mylbfgs> Energy and RMS force= -1037.189940 0.1114927433E-01 after 1200 steps, step: 0.37399E-02 mylbfgs> Energy and RMS force= -1037.190139 0.8260287067E-02 after 1201 steps, step: 0.23153E-01 mylbfgs> Energy and RMS force= -1037.190263 0.1193252055E-01 after 1202 steps, step: 0.14244E-01 mylbfgs> Energy and RMS force= -1037.190440 0.1050859008E-01 after 1203 steps, step: 0.11274E-01 mylbfgs> Energy and RMS force= -1037.190562 0.1219469705E-01 after 1204 steps, step: 0.53107E-02 mylbfgs> Energy and RMS force= -1037.190689 0.8384481367E-02 after 1205 steps, step: 0.55852E-02 mylbfgs> Energy and RMS force= -1037.190797 0.8811690456E-02 after 1206 steps, step: 0.55994E-02 mylbfgs> Energy and RMS force= -1037.190935 0.1254101398E-01 after 1207 steps, step: 0.14161E-01 mylbfgs> Energy and RMS force= -1037.191041 0.1367315076E-01 after 1208 steps, step: 0.20750E-01 mylbfgs> Energy and RMS force= -1037.191137 0.8488927497E-02 after 1209 steps, step: 0.34579E-02 mylbfgs> Energy and RMS force= -1037.191273 0.9318891418E-02 after 1210 steps, step: 0.87536E-02 mylbfgs> Energy and RMS force= -1037.191366 0.1068485252E-01 after 1211 steps, step: 0.62303E-02 mylbfgs> Energy and RMS force= -1037.191515 0.1528827336E-01 after 1212 steps, step: 0.16574E-01 mylbfgs> Energy and RMS force= -1037.191651 0.1021301881E-01 after 1213 steps, step: 0.11715E-01 mylbfgs> Energy and RMS force= -1037.191745 0.9471888653E-02 after 1214 steps, step: 0.53352E-02 mylbfgs> Energy and RMS force= -1037.191877 0.1139250395E-01 after 1215 steps, step: 0.11601E-01 mylbfgs> Energy and RMS force= -1037.191990 0.1662111802E-01 after 1216 steps, step: 0.19534E-01 mylbfgs> Energy and RMS force= -1037.192113 0.9896426948E-02 after 1217 steps, step: 0.52042E-02 mylbfgs> Energy and RMS force= -1037.192250 0.8862913340E-02 after 1218 steps, step: 0.88976E-02 mylbfgs> Energy and RMS force= -1037.192340 0.1040537156E-01 after 1219 steps, step: 0.62735E-02 mylbfgs> Energy and RMS force= -1037.192482 0.1511436224E-01 after 1220 steps, step: 0.16022E-01 mylbfgs> Energy and RMS force= -1037.192605 0.9456753539E-02 after 1221 steps, step: 0.78021E-02 mylbfgs> Energy and RMS force= -1037.192683 0.8370997182E-02 after 1222 steps, step: 0.37301E-02 mylbfgs> Energy and RMS force= -1037.192797 0.1006809122E-01 after 1223 steps, step: 0.59742E-02 mylbfgs> Energy and RMS force= -1037.192905 0.1637114364E-01 after 1224 steps, step: 0.15753E-01 mylbfgs> Energy and RMS force= -1037.193033 0.9842810106E-02 after 1225 steps, step: 0.63267E-02 mylbfgs> Energy and RMS force= -1037.193182 0.8631940836E-02 after 1226 steps, step: 0.11250E-01 mylbfgs> Energy and RMS force= -1037.193286 0.1017434142E-01 after 1227 steps, step: 0.83975E-02 mylbfgs> Energy and RMS force= -1037.193422 0.1955671991E-01 after 1228 steps, step: 0.22011E-01 mylbfgs> Energy and RMS force= -1037.193589 0.9730050850E-02 after 1229 steps, step: 0.67914E-02 mylbfgs> Energy and RMS force= -1037.193688 0.8990039438E-02 after 1230 steps, step: 0.35973E-02 mylbfgs> Energy and RMS force= -1037.193830 0.1129803403E-01 after 1231 steps, step: 0.10675E-01 mylbfgs> Energy and RMS force= -1037.193931 0.2204820819E-01 after 1232 steps, step: 0.17599E-01 mylbfgs> Energy and RMS force= -1037.194089 0.1034892454E-01 after 1233 steps, step: 0.82241E-02 mylbfgs> Energy and RMS force= -1037.194213 0.8386517312E-02 after 1234 steps, step: 0.13157E-01 mylbfgs> Energy and RMS force= -1037.194309 0.9853019067E-02 after 1235 steps, step: 0.11487E-01 mylbfgs> Energy and RMS force= -1037.194495 0.1297643296E-01 after 1236 steps, step: 0.25496E-01 mylbfgs> Energy and RMS force= -1037.194532 0.2543111755E-01 after 1237 steps, step: 0.41407E-01 mylbfgs> Energy and RMS force= -1037.194738 0.7710580721E-02 after 1238 steps, step: 0.93520E-02 mylbfgs> Energy and RMS force= -1037.194802 0.7266671924E-02 after 1239 steps, step: 0.21700E-02 mylbfgs> Energy and RMS force= -1037.194913 0.9599364044E-02 after 1240 steps, step: 0.86104E-02 mylbfgs> Energy and RMS force= -1037.195040 0.1790363613E-01 after 1241 steps, step: 0.23928E-01 mylbfgs> Energy and RMS force= -1037.195180 0.9399261758E-02 after 1242 steps, step: 0.21945E-01 mylbfgs> Energy and RMS force= -1037.195262 0.6740290372E-02 after 1243 steps, step: 0.64045E-02 mylbfgs> Energy and RMS force= -1037.195360 0.9054350908E-02 after 1244 steps, step: 0.12221E-01 mylbfgs> Energy and RMS force= -1037.195430 0.1461702208E-01 after 1245 steps, step: 0.78747E-02 mylbfgs> Energy and RMS force= -1037.195520 0.9092807064E-02 after 1246 steps, step: 0.26720E-02 mylbfgs> Energy and RMS force= -1037.195638 0.7237755574E-02 after 1247 steps, step: 0.73691E-02 mylbfgs> Energy and RMS force= -1037.195708 0.8375038292E-02 after 1248 steps, step: 0.30265E-02 mylbfgs> Energy and RMS force= -1037.195827 0.1585575440E-01 after 1249 steps, step: 0.14013E-01 mylbfgs> Energy and RMS force= -1037.195953 0.9064073344E-02 after 1250 steps, step: 0.17174E-01 mylbfgs> Energy and RMS force= -1037.196034 0.8010817449E-02 after 1251 steps, step: 0.48160E-02 mylbfgs> Energy and RMS force= -1037.196157 0.9909029696E-02 after 1252 steps, step: 0.12930E-01 mylbfgs> Energy and RMS force= -1037.196243 0.1666291878E-01 after 1253 steps, step: 0.18344E-01 mylbfgs> Energy and RMS force= -1037.196351 0.8827836134E-02 after 1254 steps, step: 0.11829E-01 mylbfgs> Energy and RMS force= -1037.196454 0.6992035070E-02 after 1255 steps, step: 0.14365E-01 mylbfgs> Energy and RMS force= -1037.196518 0.7707882146E-02 after 1256 steps, step: 0.31347E-02 mylbfgs> Energy and RMS force= -1037.196653 0.1062355316E-01 after 1257 steps, step: 0.22622E-01 mylbfgs> Energy and RMS force= -1037.196676 0.1788821289E-01 after 1258 steps, step: 0.27646E-01 mylbfgs> Energy and RMS force= -1037.196792 0.5739474196E-02 after 1259 steps, step: 0.13430E-01 mylbfgs> Energy and RMS force= -1037.196830 0.5275110119E-02 after 1260 steps, step: 0.37133E-02 mylbfgs> Energy and RMS force= -1037.196910 0.7843475591E-02 after 1261 steps, step: 0.63607E-02 mylbfgs> Energy and RMS force= -1037.196988 0.1405665192E-01 after 1262 steps, step: 0.13906E-01 mylbfgs> Energy and RMS force= -1037.197088 0.7573693316E-02 after 1263 steps, step: 0.10524E-01 mylbfgs> Energy and RMS force= -1037.197171 0.6355652427E-02 after 1264 steps, step: 0.71027E-02 mylbfgs> Energy and RMS force= -1037.197246 0.8535315300E-02 after 1265 steps, step: 0.61801E-02 mylbfgs> Energy and RMS force= -1037.197325 0.1186190670E-01 after 1266 steps, step: 0.10850E-01 mylbfgs> Energy and RMS force= -1037.197409 0.6938768707E-02 after 1267 steps, step: 0.64674E-02 mylbfgs> Energy and RMS force= -1037.197491 0.6504213069E-02 after 1268 steps, step: 0.36643E-02 mylbfgs> Energy and RMS force= -1037.197557 0.7679336534E-02 after 1269 steps, step: 0.48542E-02 mylbfgs> Energy and RMS force= -1037.197644 0.1314906711E-01 after 1270 steps, step: 0.12652E-01 mylbfgs> Energy and RMS force= -1037.197737 0.7789762861E-02 after 1271 steps, step: 0.76432E-02 mylbfgs> Energy and RMS force= -1037.197806 0.6766003311E-02 after 1272 steps, step: 0.63615E-02 mylbfgs> Energy and RMS force= -1037.197884 0.8179114530E-02 after 1273 steps, step: 0.85048E-02 mylbfgs> Energy and RMS force= -1037.197969 0.1219203803E-01 after 1274 steps, step: 0.12561E-01 mylbfgs> Energy and RMS force= -1037.198060 0.7630877528E-02 after 1275 steps, step: 0.78582E-02 mylbfgs> Energy and RMS force= -1037.198152 0.6837872260E-02 after 1276 steps, step: 0.98395E-02 mylbfgs> Energy and RMS force= -1037.198211 0.8951569146E-02 after 1277 steps, step: 0.93759E-02 mylbfgs> Energy and RMS force= -1037.198283 0.7300446074E-02 after 1278 steps, step: 0.10962E-01 mylbfgs> Energy and RMS force= -1037.198387 0.7861236867E-02 after 1279 steps, step: 0.20774E-01 mylbfgs> Energy and RMS force= -1037.198450 0.1122080561E-01 after 1280 steps, step: 0.17939E-01 mylbfgs> Energy and RMS force= -1037.198515 0.6832495896E-02 after 1281 steps, step: 0.36005E-02 mylbfgs> Energy and RMS force= -1037.198586 0.6141994763E-02 after 1282 steps, step: 0.42043E-02 mylbfgs> Energy and RMS force= -1037.198649 0.7564382907E-02 after 1283 steps, step: 0.60309E-02 mylbfgs> Energy and RMS force= -1037.198712 0.1108845510E-01 after 1284 steps, step: 0.12906E-01 mylbfgs> Energy and RMS force= -1037.198776 0.5822636049E-02 after 1285 steps, step: 0.45839E-02 mylbfgs> Energy and RMS force= -1037.198828 0.5878743339E-02 after 1286 steps, step: 0.33001E-02 mylbfgs> Energy and RMS force= -1037.198887 0.7336655139E-02 after 1287 steps, step: 0.70906E-02 mylbfgs> Energy and RMS force= -1037.198933 0.1446441226E-01 after 1288 steps, step: 0.13568E-01 mylbfgs> Energy and RMS force= -1037.199009 0.5982517110E-02 after 1289 steps, step: 0.33403E-02 mylbfgs> Energy and RMS force= -1037.199055 0.5299137315E-02 after 1290 steps, step: 0.37251E-02 mylbfgs> Energy and RMS force= -1037.199103 0.6532394653E-02 after 1291 steps, step: 0.42899E-02 mylbfgs> Energy and RMS force= -1037.199186 0.8628579766E-02 after 1292 steps, step: 0.97615E-02 mylbfgs> Energy and RMS force= -1037.199212 0.1680139698E-01 after 1293 steps, step: 0.19119E-01 mylbfgs> Energy and RMS force= -1037.199313 0.5268394377E-02 after 1294 steps, step: 0.43580E-02 mylbfgs> Energy and RMS force= -1037.199348 0.5091083044E-02 after 1295 steps, step: 0.17334E-02 mylbfgs> Energy and RMS force= -1037.199403 0.6538827177E-02 after 1296 steps, step: 0.39878E-02 mylbfgs> Energy and RMS force= -1037.199490 0.8603866452E-02 after 1297 steps, step: 0.11983E-01 mylbfgs> Energy and RMS force= -1037.199526 0.1506691237E-01 after 1298 steps, step: 0.22178E-01 mylbfgs> Energy and RMS force= -1037.199619 0.5277487136E-02 after 1299 steps, step: 0.36800E-02 mylbfgs> Energy and RMS force= -1037.199658 0.5284371354E-02 after 1300 steps, step: 0.23440E-02 mylbfgs> Energy and RMS force= -1037.199718 0.7155287566E-02 after 1301 steps, step: 0.47587E-02 mylbfgs> Energy and RMS force= -1037.199791 0.1270643213E-01 after 1302 steps, step: 0.97829E-02 mylbfgs> Energy and RMS force= -1037.199878 0.6770442094E-02 after 1303 steps, step: 0.11105E-01 mylbfgs> Energy and RMS force= -1037.199938 0.5210157822E-02 after 1304 steps, step: 0.38387E-02 mylbfgs> Energy and RMS force= -1037.200005 0.7085769661E-02 after 1305 steps, step: 0.75777E-02 mylbfgs> Energy and RMS force= -1037.200066 0.1080329238E-01 after 1306 steps, step: 0.80661E-02 mylbfgs> Energy and RMS force= -1037.200140 0.7395924821E-02 after 1307 steps, step: 0.52289E-02 mylbfgs> Energy and RMS force= -1037.200232 0.6558303658E-02 after 1308 steps, step: 0.99065E-02 mylbfgs> Energy and RMS force= -1037.200297 0.9310988539E-02 after 1309 steps, step: 0.95879E-02 mylbfgs> Energy and RMS force= -1037.200375 0.8174811507E-02 after 1310 steps, step: 0.44193E-02 mylbfgs> Energy and RMS force= -1037.200490 0.8979449930E-02 after 1311 steps, step: 0.13283E-01 mylbfgs> Energy and RMS force= -1037.200538 0.1204623392E-01 after 1312 steps, step: 0.10945E-01 mylbfgs> Energy and RMS force= -1037.200599 0.5764352787E-02 after 1313 steps, step: 0.73570E-02 mylbfgs> Energy and RMS force= -1037.200644 0.5201423161E-02 after 1314 steps, step: 0.23585E-02 mylbfgs> Energy and RMS force= -1037.200701 0.6485865567E-02 after 1315 steps, step: 0.32393E-02 mylbfgs> Energy and RMS force= -1037.200743 0.1387120811E-01 after 1316 steps, step: 0.11334E-01 mylbfgs> Energy and RMS force= -1037.200813 0.5667806890E-02 after 1317 steps, step: 0.94340E-02 mylbfgs> Energy and RMS force= -1037.200849 0.4552974976E-02 after 1318 steps, step: 0.35607E-02 mylbfgs> Energy and RMS force= -1037.200893 0.5716644614E-02 after 1319 steps, step: 0.12681E-01 mylbfgs> Energy and RMS force= -1037.200959 0.6724303092E-02 after 1320 steps, step: 0.94630E-02 mylbfgs> Energy and RMS force= -1037.200959 0.1978506056E-01 after 1321 steps, step: 0.30116E-01 mylbfgs> Energy and RMS force= -1037.201084 0.5492971740E-02 after 1322 steps, step: 0.38159E-02 mylbfgs> Energy and RMS force= -1037.201118 0.4699386981E-02 after 1323 steps, step: 0.79700E-02 mylbfgs> Energy and RMS force= -1037.201179 0.6439594890E-02 after 1324 steps, step: 0.33354E-02 mylbfgs> Energy and RMS force= -1037.201249 0.9343178393E-02 after 1325 steps, step: 0.56041E-02 mylbfgs> Energy and RMS force= -1037.201328 0.6508215106E-02 after 1326 steps, step: 0.88748E-02 mylbfgs> Energy and RMS force= -1037.201390 0.4992950336E-02 after 1327 steps, step: 0.16244E-01 mylbfgs> Energy and RMS force= -1037.201457 0.8526465079E-02 after 1328 steps, step: 0.14432E-01 mylbfgs> Energy and RMS force= -1037.201503 0.7914286130E-02 after 1329 steps, step: 0.37406E-02 mylbfgs> Energy and RMS force= -1037.201548 0.5784253903E-02 after 1330 steps, step: 0.36917E-02 mylbfgs> Energy and RMS force= -1037.201615 0.6144708032E-02 after 1331 steps, step: 0.54324E-02 mylbfgs> Energy and RMS force= -1037.201650 0.7247388573E-02 after 1332 steps, step: 0.50219E-02 mylbfgs> Energy and RMS force= -1037.201693 0.6347505771E-02 after 1333 steps, step: 0.64229E-02 mylbfgs> Energy and RMS force= -1037.201766 0.9917980582E-02 after 1334 steps, step: 0.15459E-01 mylbfgs> Energy and RMS force= -1037.201808 0.8683842867E-02 after 1335 steps, step: 0.44348E-02 mylbfgs> Energy and RMS force= -1037.201840 0.5160464714E-02 after 1336 steps, step: 0.47200E-02 mylbfgs> Energy and RMS force= -1037.201890 0.4351381549E-02 after 1337 steps, step: 0.62577E-02 mylbfgs> Energy and RMS force= -1037.201930 0.5441517628E-02 after 1338 steps, step: 0.46270E-02 mylbfgs> Energy and RMS force= -1037.201990 0.1018116641E-01 after 1339 steps, step: 0.12268E-01 mylbfgs> Energy and RMS force= -1037.202061 0.5491030457E-02 after 1340 steps, step: 0.76677E-02 mylbfgs> Energy and RMS force= -1037.202112 0.4604315292E-02 after 1341 steps, step: 0.34563E-02 mylbfgs> Energy and RMS force= -1037.202188 0.7990789406E-02 after 1342 steps, step: 0.64690E-02 mylbfgs> Energy and RMS force= -1037.202232 0.1069933039E-01 after 1343 steps, step: 0.58720E-02 mylbfgs> Energy and RMS force= -1037.202286 0.6241440665E-02 after 1344 steps, step: 0.87600E-02 mylbfgs> Energy and RMS force= -1037.202363 0.5462437023E-02 after 1345 steps, step: 0.14466E-01 mylbfgs> Energy and RMS force= -1037.202409 0.6269314210E-02 after 1346 steps, step: 0.11153E-01 mylbfgs> Energy and RMS force= -1037.202472 0.1652988683E-01 after 1347 steps, step: 0.26454E-01 mylbfgs> Energy and RMS force= -1037.202580 0.5433668081E-02 after 1348 steps, step: 0.72051E-02 mylbfgs> Energy and RMS force= -1037.202617 0.4286973320E-02 after 1349 steps, step: 0.35711E-02 mylbfgs> Energy and RMS force= -1037.202673 0.5265893520E-02 after 1350 steps, step: 0.86316E-02 mylbfgs> Energy and RMS force= -1037.202726 0.9466306636E-02 after 1351 steps, step: 0.90819E-02 mylbfgs> Energy and RMS force= -1037.202787 0.5205163946E-02 after 1352 steps, step: 0.67292E-02 mylbfgs> Energy and RMS force= -1037.202827 0.3940564811E-02 after 1353 steps, step: 0.70757E-02 mylbfgs> Energy and RMS force= -1037.202862 0.5412733536E-02 after 1354 steps, step: 0.15907E-01 mylbfgs> Energy and RMS force= -1037.202900 0.5904448505E-02 after 1355 steps, step: 0.10498E-01 mylbfgs> Energy and RMS force= -1037.202947 0.5104583632E-02 after 1356 steps, step: 0.66594E-02 mylbfgs> Energy and RMS force= -1037.202993 0.7044033364E-02 after 1357 steps, step: 0.87192E-02 mylbfgs> Energy and RMS force= -1037.203034 0.5213209111E-02 after 1358 steps, step: 0.24545E-02 mylbfgs> Energy and RMS force= -1037.203078 0.5391578507E-02 after 1359 steps, step: 0.64573E-02 mylbfgs> Energy and RMS force= -1037.203139 0.7034782996E-02 after 1360 steps, step: 0.48429E-02 mylbfgs> Energy and RMS force= -1037.203179 0.1005402619E-01 after 1361 steps, step: 0.11061E-01 mylbfgs> Energy and RMS force= -1037.203229 0.4834576766E-02 after 1362 steps, step: 0.32327E-02 mylbfgs> Energy and RMS force= -1037.203269 0.4743259365E-02 after 1363 steps, step: 0.97736E-02 mylbfgs> Energy and RMS force= -1037.203311 0.5432091969E-02 after 1364 steps, step: 0.68178E-02 mylbfgs> Energy and RMS force= -1037.203369 0.1050009503E-01 after 1365 steps, step: 0.10701E-01 mylbfgs> Energy and RMS force= -1037.203436 0.5248555315E-02 after 1366 steps, step: 0.80585E-02 mylbfgs> Energy and RMS force= -1037.203476 0.4180185627E-02 after 1367 steps, step: 0.71760E-02 mylbfgs> Energy and RMS force= -1037.203530 0.6242774910E-02 after 1368 steps, step: 0.67003E-02 mylbfgs> Energy and RMS force= -1037.203570 0.8338299698E-02 after 1369 steps, step: 0.57651E-02 mylbfgs> Energy and RMS force= -1037.203614 0.5599108795E-02 after 1370 steps, step: 0.35392E-02 mylbfgs> Energy and RMS force= -1037.203690 0.5205428565E-02 after 1371 steps, step: 0.18310E-01 mylbfgs> Energy and RMS force= -1037.203726 0.6382439171E-02 after 1372 steps, step: 0.50762E-02 mylbfgs> Energy and RMS force= -1037.203785 0.5698349942E-02 after 1373 steps, step: 0.88281E-02 mylbfgs> Energy and RMS force= -1037.203810 0.1584977936E-01 after 1374 steps, step: 0.16169E-01 mylbfgs> Energy and RMS force= -1037.203896 0.5442176701E-02 after 1375 steps, step: 0.23272E-02 mylbfgs> Energy and RMS force= -1037.203931 0.4411337299E-02 after 1376 steps, step: 0.23682E-02 mylbfgs> Energy and RMS force= -1037.203986 0.5597670788E-02 after 1377 steps, step: 0.58924E-02 mylbfgs> Energy and RMS force= -1037.204050 0.7766058133E-02 after 1378 steps, step: 0.90423E-02 mylbfgs> Energy and RMS force= -1037.204113 0.7136313811E-02 after 1379 steps, step: 0.16295E-01 mylbfgs> Energy and RMS force= -1037.204162 0.4401539997E-02 after 1380 steps, step: 0.64972E-02 mylbfgs> Energy and RMS force= -1037.204208 0.5145458408E-02 after 1381 steps, step: 0.32411E-02 mylbfgs> Energy and RMS force= -1037.204247 0.6481915243E-02 after 1382 steps, step: 0.36459E-02 mylbfgs> Energy and RMS force= -1037.204303 0.5053633690E-02 after 1383 steps, step: 0.87740E-02 mylbfgs> Energy and RMS force= -1037.204350 0.5680868306E-02 after 1384 steps, step: 0.44822E-02 mylbfgs> Energy and RMS force= -1037.204399 0.5536269903E-02 after 1385 steps, step: 0.61217E-02 mylbfgs> Energy and RMS force= -1037.204448 0.5895892883E-02 after 1386 steps, step: 0.96747E-02 mylbfgs> Energy and RMS force= -1037.204504 0.7129697183E-02 after 1387 steps, step: 0.97198E-02 mylbfgs> Energy and RMS force= -1037.204554 0.5473901746E-02 after 1388 steps, step: 0.51729E-02 mylbfgs> Energy and RMS force= -1037.204599 0.5338615554E-02 after 1389 steps, step: 0.73794E-02 mylbfgs> Energy and RMS force= -1037.204653 0.6769000641E-02 after 1390 steps, step: 0.72722E-02 mylbfgs> Energy and RMS force= -1037.204702 0.7049392731E-02 after 1391 steps, step: 0.73420E-02 mylbfgs> Energy and RMS force= -1037.204743 0.4593906062E-02 after 1392 steps, step: 0.51895E-02 mylbfgs> Energy and RMS force= -1037.204786 0.4834569931E-02 after 1393 steps, step: 0.64528E-02 mylbfgs> Energy and RMS force= -1037.204825 0.6582809706E-02 after 1394 steps, step: 0.55158E-02 mylbfgs> Energy and RMS force= -1037.204879 0.5291401256E-02 after 1395 steps, step: 0.11042E-01 mylbfgs> Energy and RMS force= -1037.204926 0.5578101839E-02 after 1396 steps, step: 0.94427E-02 mylbfgs> Energy and RMS force= -1037.204974 0.5499503179E-02 after 1397 steps, step: 0.46613E-02 mylbfgs> Energy and RMS force= -1037.205021 0.5767808667E-02 after 1398 steps, step: 0.46737E-02 mylbfgs> Energy and RMS force= -1037.205077 0.6102895233E-02 after 1399 steps, step: 0.86326E-02 mylbfgs> Energy and RMS force= -1037.205124 0.5960295668E-02 after 1400 steps, step: 0.51883E-02 mylbfgs> Energy and RMS force= -1037.205165 0.4960586456E-02 after 1401 steps, step: 0.36216E-02 mylbfgs> Energy and RMS force= -1037.205212 0.5019717760E-02 after 1402 steps, step: 0.55622E-02 mylbfgs> Energy and RMS force= -1037.205253 0.7243362137E-02 after 1403 steps, step: 0.69790E-02 mylbfgs> Energy and RMS force= -1037.205294 0.4607971065E-02 after 1404 steps, step: 0.47707E-02 mylbfgs> Energy and RMS force= -1037.205336 0.4611370813E-02 after 1405 steps, step: 0.53382E-02 mylbfgs> Energy and RMS force= -1037.205373 0.6130640323E-02 after 1406 steps, step: 0.62580E-02 mylbfgs> Energy and RMS force= -1037.205425 0.5520471163E-02 after 1407 steps, step: 0.98194E-02 mylbfgs> Energy and RMS force= -1037.205477 0.5947638561E-02 after 1408 steps, step: 0.10220E-01 mylbfgs> Energy and RMS force= -1037.205526 0.5538828757E-02 after 1409 steps, step: 0.12079E-01 mylbfgs> Energy and RMS force= -1037.205567 0.5190051967E-02 after 1410 steps, step: 0.34360E-02 mylbfgs> Energy and RMS force= -1037.205616 0.5108057680E-02 after 1411 steps, step: 0.52694E-02 mylbfgs> Energy and RMS force= -1037.205661 0.6980206125E-02 after 1412 steps, step: 0.71238E-02 mylbfgs> Energy and RMS force= -1037.205706 0.5032405825E-02 after 1413 steps, step: 0.51479E-02 mylbfgs> Energy and RMS force= -1037.205751 0.4558026852E-02 after 1414 steps, step: 0.64660E-02 mylbfgs> Energy and RMS force= -1037.205797 0.6225753304E-02 after 1415 steps, step: 0.60632E-02 mylbfgs> Energy and RMS force= -1037.205846 0.5464449505E-02 after 1416 steps, step: 0.58226E-02 mylbfgs> Energy and RMS force= -1037.205889 0.4928877905E-02 after 1417 steps, step: 0.69651E-02 mylbfgs> Energy and RMS force= -1037.205928 0.4708679285E-02 after 1418 steps, step: 0.48006E-02 mylbfgs> Energy and RMS force= -1037.205960 0.4724635664E-02 after 1419 steps, step: 0.37347E-02 mylbfgs> Energy and RMS force= -1037.206000 0.4503569183E-02 after 1420 steps, step: 0.88150E-02 mylbfgs> Energy and RMS force= -1037.206035 0.5916214327E-02 after 1421 steps, step: 0.86911E-02 mylbfgs> Energy and RMS force= -1037.206068 0.4375979631E-02 after 1422 steps, step: 0.45728E-02 mylbfgs> Energy and RMS force= -1037.206098 0.4010677921E-02 after 1423 steps, step: 0.51619E-02 mylbfgs> Energy and RMS force= -1037.206138 0.5283762174E-02 after 1424 steps, step: 0.51392E-02 mylbfgs> Energy and RMS force= -1037.206175 0.7609317527E-02 after 1425 steps, step: 0.65071E-02 mylbfgs> Energy and RMS force= -1037.206216 0.4704516815E-02 after 1426 steps, step: 0.41555E-02 mylbfgs> Energy and RMS force= -1037.206261 0.4430137294E-02 after 1427 steps, step: 0.55813E-02 mylbfgs> Energy and RMS force= -1037.206296 0.5376189189E-02 after 1428 steps, step: 0.43268E-02 mylbfgs> Energy and RMS force= -1037.206341 0.7234142535E-02 after 1429 steps, step: 0.11913E-01 mylbfgs> Energy and RMS force= -1037.206381 0.4590148574E-02 after 1430 steps, step: 0.65645E-02 mylbfgs> Energy and RMS force= -1037.206409 0.4302815851E-02 after 1431 steps, step: 0.25621E-02 mylbfgs> Energy and RMS force= -1037.206447 0.4817056137E-02 after 1432 steps, step: 0.83837E-02 mylbfgs> Energy and RMS force= -1037.206467 0.1023740060E-01 after 1433 steps, step: 0.10714E-01 mylbfgs> Energy and RMS force= -1037.206509 0.4101899074E-02 after 1434 steps, step: 0.51028E-02 mylbfgs> Energy and RMS force= -1037.206533 0.3507139367E-02 after 1435 steps, step: 0.77434E-02 mylbfgs> Energy and RMS force= -1037.206559 0.4448677426E-02 after 1436 steps, step: 0.43170E-02 mylbfgs> Energy and RMS force= -1037.206604 0.5706463876E-02 after 1437 steps, step: 0.15228E-01 mylbfgs> Energy and RMS force= -1037.206630 0.1028478882E-01 after 1438 steps, step: 0.88504E-02 mylbfgs> Energy and RMS force= -1037.206679 0.3855602366E-02 after 1439 steps, step: 0.70357E-02 mylbfgs> Energy and RMS force= -1037.206702 0.3723081719E-02 after 1440 steps, step: 0.70576E-02 mylbfgs> Energy and RMS force= -1037.206735 0.4710754203E-02 after 1441 steps, step: 0.26409E-02 mylbfgs> Energy and RMS force= -1037.206773 0.1077413392E-01 after 1442 steps, step: 0.10567E-01 mylbfgs> Energy and RMS force= -1037.206829 0.5031627175E-02 after 1443 steps, step: 0.87047E-02 mylbfgs> Energy and RMS force= -1037.206869 0.4329891418E-02 after 1444 steps, step: 0.48888E-02 mylbfgs> Energy and RMS force= -1037.206919 0.5843402054E-02 after 1445 steps, step: 0.82731E-02 mylbfgs> Energy and RMS force= -1037.206982 0.1002874716E-01 after 1446 steps, step: 0.11920E-01 mylbfgs> Energy and RMS force= -1037.207062 0.6592021230E-02 after 1447 steps, step: 0.11298E-01 mylbfgs> Energy and RMS force= -1037.207135 0.5167094840E-02 after 1448 steps, step: 0.69779E-02 mylbfgs> Energy and RMS force= -1037.207206 0.9009964625E-02 after 1449 steps, step: 0.83939E-02 mylbfgs> Energy and RMS force= -1037.207267 0.7402450924E-02 after 1450 steps, step: 0.72566E-02 mylbfgs> Energy and RMS force= -1037.207324 0.6051697947E-02 after 1451 steps, step: 0.62892E-02 mylbfgs> Energy and RMS force= -1037.207405 0.7796886385E-02 after 1452 steps, step: 0.15193E-01 mylbfgs> Energy and RMS force= -1037.207447 0.8365779159E-02 after 1453 steps, step: 0.81476E-02 mylbfgs> Energy and RMS force= -1037.207483 0.5566163990E-02 after 1454 steps, step: 0.22233E-02 mylbfgs> Energy and RMS force= -1037.207547 0.4566514674E-02 after 1455 steps, step: 0.95058E-02 mylbfgs> Energy and RMS force= -1037.207582 0.5531506572E-02 after 1456 steps, step: 0.39623E-02 mylbfgs> Energy and RMS force= -1037.207650 0.6871885001E-02 after 1457 steps, step: 0.11792E-01 mylbfgs> Energy and RMS force= -1037.207703 0.8111986250E-02 after 1458 steps, step: 0.11373E-01 mylbfgs> Energy and RMS force= -1037.207751 0.5471166420E-02 after 1459 steps, step: 0.35994E-02 mylbfgs> Energy and RMS force= -1037.207811 0.5274166673E-02 after 1460 steps, step: 0.63063E-02 mylbfgs> Energy and RMS force= -1037.207858 0.6633176532E-02 after 1461 steps, step: 0.10760E-01 mylbfgs> Energy and RMS force= -1037.207927 0.5956553236E-02 after 1462 steps, step: 0.13654E-01 mylbfgs> Energy and RMS force= -1037.207987 0.9201851393E-02 after 1463 steps, step: 0.10525E-01 mylbfgs> Energy and RMS force= -1037.208053 0.5662240596E-02 after 1464 steps, step: 0.86087E-02 mylbfgs> Energy and RMS force= -1037.208114 0.5712305139E-02 after 1465 steps, step: 0.39684E-02 mylbfgs> Energy and RMS force= -1037.208187 0.8127634359E-02 after 1466 steps, step: 0.82300E-02 mylbfgs> Energy and RMS force= -1037.208256 0.9155633413E-02 after 1467 steps, step: 0.13304E-01 mylbfgs> Energy and RMS force= -1037.208321 0.5713545332E-02 after 1468 steps, step: 0.72389E-02 mylbfgs> Energy and RMS force= -1037.208400 0.5929239914E-02 after 1469 steps, step: 0.11586E-01 mylbfgs> Energy and RMS force= -1037.208457 0.7580889814E-02 after 1470 steps, step: 0.10464E-01 mylbfgs> Energy and RMS force= -1037.208539 0.6936697638E-02 after 1471 steps, step: 0.16075E-01 mylbfgs> Energy and RMS force= -1037.208605 0.6604270350E-02 after 1472 steps, step: 0.61128E-02 mylbfgs> Energy and RMS force= -1037.208672 0.6298501055E-02 after 1473 steps, step: 0.58458E-02 mylbfgs> Energy and RMS force= -1037.208751 0.7815504805E-02 after 1474 steps, step: 0.93666E-02 mylbfgs> Energy and RMS force= -1037.208829 0.9126450019E-02 after 1475 steps, step: 0.15428E-01 mylbfgs> Energy and RMS force= -1037.208904 0.6082155668E-02 after 1476 steps, step: 0.97683E-02 mylbfgs> Energy and RMS force= -1037.208986 0.6509559713E-02 after 1477 steps, step: 0.19002E-01 mylbfgs> Energy and RMS force= -1037.209058 0.8175527271E-02 after 1478 steps, step: 0.11807E-01 mylbfgs> Energy and RMS force= -1037.209160 0.7336710625E-02 after 1479 steps, step: 0.17583E-01 mylbfgs> Energy and RMS force= -1037.209243 0.8667057630E-02 after 1480 steps, step: 0.15367E-01 mylbfgs> Energy and RMS force= -1037.209321 0.6571523150E-02 after 1481 steps, step: 0.52181E-02 mylbfgs> Energy and RMS force= -1037.209398 0.6641098867E-02 after 1482 steps, step: 0.67128E-02 mylbfgs> Energy and RMS force= -1037.209484 0.9834209607E-02 after 1483 steps, step: 0.13753E-01 mylbfgs> Energy and RMS force= -1037.209576 0.7080952851E-02 after 1484 steps, step: 0.18229E-01 mylbfgs> Energy and RMS force= -1037.209662 0.6860365553E-02 after 1485 steps, step: 0.10722E-01 mylbfgs> Energy and RMS force= -1037.209763 0.8685050562E-02 after 1486 steps, step: 0.24911E-01 mylbfgs> Energy and RMS force= -1037.209857 0.1090268630E-01 after 1487 steps, step: 0.31725E-01 mylbfgs> Energy and RMS force= -1037.209948 0.6594063093E-02 after 1488 steps, step: 0.10402E-01 mylbfgs> Energy and RMS force= -1037.210027 0.6175573667E-02 after 1489 steps, step: 0.12197E-01 mylbfgs> Energy and RMS force= -1037.210100 0.7035734785E-02 after 1490 steps, step: 0.10256E-01 mylbfgs> Energy and RMS force= -1037.210186 0.1216178761E-01 after 1491 steps, step: 0.30879E-01 mylbfgs> Energy and RMS force= -1037.210276 0.6419529527E-02 after 1492 steps, step: 0.25706E-01 mylbfgs> Energy and RMS force= -1037.210328 0.5615319542E-02 after 1493 steps, step: 0.45179E-02 mylbfgs> Energy and RMS force= -1037.210400 0.6495349909E-02 after 1494 steps, step: 0.19084E-01 mylbfgs> Energy and RMS force= -1037.210464 0.1159727057E-01 after 1495 steps, step: 0.16915E-01 mylbfgs> Energy and RMS force= -1037.210540 0.6043839154E-02 after 1496 steps, step: 0.99394E-02 mylbfgs> Energy and RMS force= -1037.210602 0.5361046119E-02 after 1497 steps, step: 0.96801E-02 mylbfgs> Energy and RMS force= -1037.210658 0.6502841608E-02 after 1498 steps, step: 0.61410E-02 mylbfgs> Energy and RMS force= -1037.210719 0.1145127534E-01 after 1499 steps, step: 0.24481E-01 mylbfgs> Energy and RMS force= -1037.210796 0.5429492237E-02 after 1500 steps, step: 0.11661E-01 mylbfgs> Energy and RMS force= -1037.210846 0.5264001348E-02 after 1501 steps, step: 0.51135E-02 mylbfgs> Energy and RMS force= -1037.210911 0.6609131077E-02 after 1502 steps, step: 0.79086E-02 mylbfgs> Energy and RMS force= -1037.210968 0.1324369872E-01 after 1503 steps, step: 0.16732E-01 mylbfgs> Energy and RMS force= -1037.211054 0.6016717467E-02 after 1504 steps, step: 0.13293E-01 mylbfgs> Energy and RMS force= -1037.211107 0.4974066552E-02 after 1505 steps, step: 0.63217E-02 mylbfgs> Energy and RMS force= -1037.211161 0.5972886868E-02 after 1506 steps, step: 0.10071E-01 mylbfgs> Energy and RMS force= -1037.211226 0.9684177548E-02 after 1507 steps, step: 0.12660E-01 mylbfgs> Energy and RMS force= -1037.211296 0.6065500184E-02 after 1508 steps, step: 0.94955E-02 mylbfgs> Energy and RMS force= -1037.211349 0.4791148539E-02 after 1509 steps, step: 0.13558E-01 mylbfgs> Energy and RMS force= -1037.211402 0.6158614933E-02 after 1510 steps, step: 0.45575E-02 mylbfgs> Energy and RMS force= -1037.211457 0.7950227109E-02 after 1511 steps, step: 0.11508E-01 mylbfgs> Energy and RMS force= -1037.211524 0.5781586943E-02 after 1512 steps, step: 0.12776E-01 mylbfgs> Energy and RMS force= -1037.211593 0.6101126242E-02 after 1513 steps, step: 0.11294E-01 mylbfgs> Energy and RMS force= -1037.211641 0.7827100115E-02 after 1514 steps, step: 0.82891E-02 mylbfgs> Energy and RMS force= -1037.211693 0.5964994465E-02 after 1515 steps, step: 0.76034E-02 mylbfgs> Energy and RMS force= -1037.211783 0.6156487207E-02 after 1516 steps, step: 0.14989E-01 mylbfgs> Energy and RMS force= -1037.211834 0.9505456775E-02 after 1517 steps, step: 0.11611E-01 mylbfgs> Energy and RMS force= -1037.211892 0.6723485980E-02 after 1518 steps, step: 0.72518E-02 mylbfgs> Energy and RMS force= -1037.212000 0.6099657788E-02 after 1519 steps, step: 0.16379E-01 mylbfgs> Energy and RMS force= -1037.212063 0.8052640386E-02 after 1520 steps, step: 0.12430E-01 mylbfgs> Energy and RMS force= -1037.212161 0.7136765714E-02 after 1521 steps, step: 0.19088E-01 mylbfgs> Energy and RMS force= -1037.212270 0.1175873252E-01 after 1522 steps, step: 0.28558E-01 mylbfgs> Energy and RMS force= -1037.212389 0.7589627533E-02 after 1523 steps, step: 0.17229E-01 mylbfgs> Energy and RMS force= -1037.212485 0.7299549208E-02 after 1524 steps, step: 0.16628E-01 mylbfgs> Energy and RMS force= -1037.212620 0.9955798021E-02 after 1525 steps, step: 0.20096E-01 mylbfgs> Energy and RMS force= -1037.212722 0.1338800051E-01 after 1526 steps, step: 0.42136E-01 mylbfgs> Energy and RMS force= -1037.212835 0.7391504877E-02 after 1527 steps, step: 0.93375E-02 mylbfgs> Energy and RMS force= -1037.212945 0.6780954507E-02 after 1528 steps, step: 0.11044E-01 mylbfgs> Energy and RMS force= -1037.213033 0.7798495392E-02 after 1529 steps, step: 0.23368E-01 mylbfgs> Energy and RMS force= -1037.213112 0.1705660566E-01 after 1530 steps, step: 0.27954E-01 mylbfgs> Energy and RMS force= -1037.213256 0.6606001529E-02 after 1531 steps, step: 0.15321E-01 mylbfgs> Energy and RMS force= -1037.213314 0.6110311911E-02 after 1532 steps, step: 0.63715E-02 mylbfgs> Energy and RMS force= -1037.213417 0.7894466937E-02 after 1533 steps, step: 0.94884E-02 mylbfgs> Energy and RMS force= -1037.213502 0.1681714561E-01 after 1534 steps, step: 0.36585E-01 mylbfgs> Energy and RMS force= -1037.213636 0.7922098404E-02 after 1535 steps, step: 0.79735E-02 mylbfgs> Energy and RMS force= -1037.213729 0.6572069669E-02 after 1536 steps, step: 0.17617E-01 mylbfgs> Energy and RMS force= -1037.213822 0.7881659053E-02 after 1537 steps, step: 0.14475E-01 mylbfgs> Energy and RMS force= -1037.213926 0.1529382952E-01 after 1538 steps, step: 0.46831E-01 mylbfgs> Energy and RMS force= -1037.214061 0.7597086472E-02 after 1539 steps, step: 0.12352E-01 mylbfgs> Energy and RMS force= -1037.214151 0.6283174793E-02 after 1540 steps, step: 0.37563E-02 mylbfgs> Energy and RMS force= -1037.214245 0.8144915210E-02 after 1541 steps, step: 0.69770E-02 mylbfgs> Energy and RMS force= -1037.214340 0.1314569834E-01 after 1542 steps, step: 0.19049E-01 mylbfgs> Energy and RMS force= -1037.214451 0.7392929707E-02 after 1543 steps, step: 0.85180E-02 mylbfgs> Energy and RMS force= -1037.214551 0.6550751323E-02 after 1544 steps, step: 0.23911E-01 mylbfgs> Energy and RMS force= -1037.214626 0.7724293708E-02 after 1545 steps, step: 0.11168E-01 mylbfgs> Energy and RMS force= -1037.214725 0.9969507278E-02 after 1546 steps, step: 0.30488E-01 mylbfgs> Energy and RMS force= -1037.214821 0.7113889807E-02 after 1547 steps, step: 0.25091E-01 mylbfgs> Energy and RMS force= -1037.214907 0.6661195938E-02 after 1548 steps, step: 0.96683E-02 mylbfgs> Energy and RMS force= -1037.214993 0.8044414398E-02 after 1549 steps, step: 0.23696E-01 mylbfgs> Energy and RMS force= -1037.215102 0.9292285329E-02 after 1550 steps, step: 0.31214E-01 mylbfgs> Energy and RMS force= -1037.215208 0.7534962629E-02 after 1551 steps, step: 0.18834E-01 mylbfgs> Energy and RMS force= -1037.215305 0.7561320699E-02 after 1552 steps, step: 0.23018E-01 mylbfgs> Energy and RMS force= -1037.215403 0.8826938082E-02 after 1553 steps, step: 0.22586E-01 mylbfgs> Energy and RMS force= -1037.215519 0.8423805045E-02 after 1554 steps, step: 0.26558E-01 mylbfgs> Energy and RMS force= -1037.215660 0.9554481732E-02 after 1555 steps, step: 0.17389E-01 mylbfgs> Energy and RMS force= -1037.215773 0.9259686249E-02 after 1556 steps, step: 0.35536E-01 mylbfgs> Energy and RMS force= -1037.215874 0.7664266559E-02 after 1557 steps, step: 0.81953E-02 mylbfgs> Energy and RMS force= -1037.216015 0.7954270209E-02 after 1558 steps, step: 0.15569E-01 mylbfgs> Energy and RMS force= -1037.216103 0.1349800156E-01 after 1559 steps, step: 0.29404E-01 mylbfgs> Energy and RMS force= -1037.216206 0.7158787116E-02 after 1560 steps, step: 0.14190E-01 mylbfgs> Energy and RMS force= -1037.216298 0.6054928272E-02 after 1561 steps, step: 0.17022E-01 mylbfgs> Energy and RMS force= -1037.216369 0.7193918377E-02 after 1562 steps, step: 0.12046E-01 mylbfgs> Energy and RMS force= -1037.216432 0.1469300068E-01 after 1563 steps, step: 0.36227E-01 mylbfgs> Energy and RMS force= -1037.216534 0.5811174281E-02 after 1564 steps, step: 0.14077E-01 mylbfgs> Energy and RMS force= -1037.216580 0.5180770658E-02 after 1565 steps, step: 0.16898E-02 mylbfgs> Energy and RMS force= -1037.216645 0.6199857267E-02 after 1566 steps, step: 0.60506E-02 mylbfgs> Energy and RMS force= -1037.216714 0.1227362102E-01 after 1567 steps, step: 0.33899E-01 mylbfgs> Energy and RMS force= -1037.216808 0.6576697491E-02 after 1568 steps, step: 0.81356E-02 mylbfgs> Energy and RMS force= -1037.216881 0.5525954306E-02 after 1569 steps, step: 0.16975E-01 mylbfgs> Energy and RMS force= -1037.216959 0.7551991904E-02 after 1570 steps, step: 0.15735E-01 mylbfgs> Energy and RMS force= -1037.217044 0.1178805768E-01 after 1571 steps, step: 0.36949E-01 mylbfgs> Energy and RMS force= -1037.217154 0.7602687630E-02 after 1572 steps, step: 0.16300E-01 mylbfgs> Energy and RMS force= -1037.217271 0.6836867504E-02 after 1573 steps, step: 0.12573E-01 mylbfgs> Energy and RMS force= -1037.217384 0.9760812922E-02 after 1574 steps, step: 0.31468E-01 mylbfgs> Energy and RMS force= -1037.217523 0.1114717499E-01 after 1575 steps, step: 0.30489E-01 mylbfgs> Energy and RMS force= -1037.217661 0.8850758902E-02 after 1576 steps, step: 0.40886E-01 mylbfgs> Energy and RMS force= -1037.217798 0.8423335948E-02 after 1577 steps, step: 0.41723E-01 mylbfgs> Energy and RMS force= -1037.217901 0.9487218121E-02 after 1578 steps, step: 0.21596E-01 mylbfgs> Energy and RMS force= -1037.218022 0.8319188717E-02 after 1579 steps, step: 0.24128E-01 mylbfgs> Energy and RMS force= -1037.218170 0.1206061673E-01 after 1580 steps, step: 0.35252E-01 mylbfgs> Energy and RMS force= -1037.218285 0.9433534898E-02 after 1581 steps, step: 0.28021E-01 mylbfgs> Energy and RMS force= -1037.218369 0.7592875247E-02 after 1582 steps, step: 0.47864E-02 mylbfgs> Energy and RMS force= -1037.218523 0.8167305699E-02 after 1583 steps, step: 0.30193E-01 mylbfgs> Energy and RMS force= -1037.218600 0.1563475871E-01 after 1584 steps, step: 0.25652E-01 mylbfgs> Energy and RMS force= -1037.218712 0.8202995193E-02 after 1585 steps, step: 0.22490E-01 mylbfgs> Energy and RMS force= -1037.218819 0.6651681112E-02 after 1586 steps, step: 0.19255E-01 mylbfgs> Energy and RMS force= -1037.218888 0.8066685927E-02 after 1587 steps, step: 0.50841E-01 mylbfgs> Energy and RMS force= -1037.218980 0.1423779121E-01 after 1588 steps, step: 0.21545E-01 mylbfgs> Energy and RMS force= -1037.219110 0.7902261983E-02 after 1589 steps, step: 0.13037E-01 mylbfgs> Energy and RMS force= -1037.219200 0.6768472817E-02 after 1590 steps, step: 0.24715E-01 mylbfgs> Energy and RMS force= -1037.219288 0.7616569379E-02 after 1591 steps, step: 0.11302E-01 mylbfgs> Energy and RMS force= -1037.219393 0.1431352468E-01 after 1592 steps, step: 0.50312E-01 mylbfgs> Energy and RMS force= -1037.219516 0.7127418894E-02 after 1593 steps, step: 0.24010E-01 mylbfgs> Energy and RMS force= -1037.219580 0.6341318297E-02 after 1594 steps, step: 0.10757E-01 mylbfgs> Energy and RMS force= -1037.219682 0.8411653686E-02 after 1595 steps, step: 0.31351E-01 mylbfgs> Energy and RMS force= -1037.219758 0.1311501222E-01 after 1596 steps, step: 0.44885E-01 mylbfgs> Energy and RMS force= -1037.219851 0.7020305494E-02 after 1597 steps, step: 0.89589E-02 mylbfgs> Energy and RMS force= -1037.219947 0.6784344249E-02 after 1598 steps, step: 0.20606E-01 mylbfgs> Energy and RMS force= -1037.220028 0.7815784927E-02 after 1599 steps, step: 0.23590E-01 mylbfgs> Energy and RMS force= -1037.220172 0.1435519831E-01 after 1600 steps, step: 0.78850E-01 mylbfgs> Energy and RMS force= -1037.220319 0.1004292493E-01 after 1601 steps, step: 0.48756E-01 mylbfgs> Energy and RMS force= -1037.220416 0.6583789211E-02 after 1602 steps, step: 0.13948E-01 mylbfgs> Energy and RMS force= -1037.220536 0.7872797243E-02 after 1603 steps, step: 0.43316E-01 mylbfgs> Energy and RMS force= -1037.220646 0.1135223009E-01 after 1604 steps, step: 0.27157E-01 mylbfgs> Energy and RMS force= -1037.220773 0.8808155892E-02 after 1605 steps, step: 0.74255E-01 mylbfgs> Energy and RMS force= -1037.220850 0.1295554257E-01 after 1606 steps, step: 0.63999E-01 mylbfgs> Energy and RMS force= -1037.220999 0.9109266961E-02 after 1607 steps, step: 0.48642E-01 mylbfgs> Energy and RMS force= -1037.221080 0.6313103486E-02 after 1608 steps, step: 0.12958E-01 mylbfgs> Energy and RMS force= -1037.221170 0.5104787462E-02 after 1609 steps, step: 0.18219E-01 mylbfgs> Energy and RMS force= -1037.221273 0.1142390256E-01 after 1610 steps, step: 0.11610E-01 mylbfgs> Energy and RMS force= -1037.221368 0.8743176779E-02 after 1611 steps, step: 0.27986E-01 mylbfgs> Energy and RMS force= -1037.221446 0.6968619943E-02 after 1612 steps, step: 0.50550E-02 mylbfgs> Energy and RMS force= -1037.221581 0.7817286136E-02 after 1613 steps, step: 0.18955E-01 mylbfgs> Energy and RMS force= -1037.221641 0.1325701346E-01 after 1614 steps, step: 0.12290E-01 mylbfgs> Energy and RMS force= -1037.221729 0.7279579386E-02 after 1615 steps, step: 0.80370E-02 mylbfgs> Energy and RMS force= -1037.221834 0.6035877213E-02 after 1616 steps, step: 0.13454E-01 mylbfgs> Energy and RMS force= -1037.221908 0.7300042227E-02 after 1617 steps, step: 0.65039E-02 mylbfgs> Energy and RMS force= -1037.221998 0.1368388183E-01 after 1618 steps, step: 0.20607E-01 mylbfgs> Energy and RMS force= -1037.222122 0.7251811743E-02 after 1619 steps, step: 0.11335E-01 mylbfgs> Energy and RMS force= -1037.222193 0.5729443346E-02 after 1620 steps, step: 0.90115E-02 mylbfgs> Energy and RMS force= -1037.222278 0.7442936332E-02 after 1621 steps, step: 0.76456E-02 mylbfgs> Energy and RMS force= -1037.222365 0.1162760078E-01 after 1622 steps, step: 0.16037E-01 mylbfgs> Energy and RMS force= -1037.222464 0.6933121111E-02 after 1623 steps, step: 0.71507E-02 mylbfgs> Energy and RMS force= -1037.222561 0.6096141339E-02 after 1624 steps, step: 0.10050E-01 mylbfgs> Energy and RMS force= -1037.222631 0.7937783698E-02 after 1625 steps, step: 0.64224E-02 mylbfgs> Energy and RMS force= -1037.222725 0.7026514659E-02 after 1626 steps, step: 0.11489E-01 mylbfgs> Energy and RMS force= -1037.222816 0.7356600603E-02 after 1627 steps, step: 0.71143E-02 mylbfgs> Energy and RMS force= -1037.222906 0.7686605424E-02 after 1628 steps, step: 0.17334E-01 mylbfgs> Energy and RMS force= -1037.222991 0.7304920879E-02 after 1629 steps, step: 0.10814E-01 mylbfgs> Energy and RMS force= -1037.223112 0.8002385096E-02 after 1630 steps, step: 0.24704E-01 mylbfgs> Energy and RMS force= -1037.223230 0.1188095426E-01 after 1631 steps, step: 0.30361E-01 mylbfgs> Energy and RMS force= -1037.223350 0.7526168274E-02 after 1632 steps, step: 0.14507E-01 mylbfgs> Energy and RMS force= -1037.223468 0.7305365408E-02 after 1633 steps, step: 0.15913E-01 mylbfgs> Energy and RMS force= -1037.223576 0.1034298035E-01 after 1634 steps, step: 0.14582E-01 mylbfgs> Energy and RMS force= -1037.223706 0.8223033423E-02 after 1635 steps, step: 0.22463E-01 mylbfgs> Energy and RMS force= -1037.223823 0.7464083348E-02 after 1636 steps, step: 0.18968E-01 mylbfgs> Energy and RMS force= -1037.223929 0.9351617841E-02 after 1637 steps, step: 0.16307E-01 mylbfgs> Energy and RMS force= -1037.224019 0.7379107963E-02 after 1638 steps, step: 0.10297E-01 mylbfgs> Energy and RMS force= -1037.224116 0.6920840945E-02 after 1639 steps, step: 0.80551E-02 mylbfgs> Energy and RMS force= -1037.224220 0.1032626537E-01 after 1640 steps, step: 0.15988E-01 mylbfgs> Energy and RMS force= -1037.224324 0.8189128691E-02 after 1641 steps, step: 0.14607E-01 mylbfgs> Energy and RMS force= -1037.224414 0.6745858549E-02 after 1642 steps, step: 0.12060E-01 mylbfgs> Energy and RMS force= -1037.224529 0.8300731931E-02 after 1643 steps, step: 0.15972E-01 mylbfgs> Energy and RMS force= -1037.224608 0.1123002084E-01 after 1644 steps, step: 0.14606E-01 mylbfgs> Energy and RMS force= -1037.224696 0.7330871541E-02 after 1645 steps, step: 0.79359E-02 mylbfgs> Energy and RMS force= -1037.224824 0.6784278210E-02 after 1646 steps, step: 0.10027E-01 mylbfgs> Energy and RMS force= -1037.224909 0.8225882233E-02 after 1647 steps, step: 0.11822E-01 mylbfgs> Energy and RMS force= -1037.225044 0.9090558831E-02 after 1648 steps, step: 0.19130E-01 mylbfgs> Energy and RMS force= -1037.225149 0.1013174199E-01 after 1649 steps, step: 0.13162E-01 mylbfgs> Energy and RMS force= -1037.225246 0.7265978436E-02 after 1650 steps, step: 0.80757E-02 mylbfgs> Energy and RMS force= -1037.225353 0.7108567488E-02 after 1651 steps, step: 0.94236E-02 mylbfgs> Energy and RMS force= -1037.225441 0.1051761948E-01 after 1652 steps, step: 0.94322E-02 mylbfgs> Energy and RMS force= -1037.225543 0.7218382715E-02 after 1653 steps, step: 0.10702E-01 mylbfgs> Energy and RMS force= -1037.225656 0.7070617242E-02 after 1654 steps, step: 0.15193E-01 mylbfgs> Energy and RMS force= -1037.225745 0.9110545925E-02 after 1655 steps, step: 0.92417E-02 mylbfgs> Energy and RMS force= -1037.225846 0.7355153771E-02 after 1656 steps, step: 0.13816E-01 mylbfgs> Energy and RMS force= -1037.225962 0.8828668242E-02 after 1657 steps, step: 0.18020E-01 mylbfgs> Energy and RMS force= -1037.226054 0.8730981488E-02 after 1658 steps, step: 0.14269E-01 mylbfgs> Energy and RMS force= -1037.226137 0.7420963086E-02 after 1659 steps, step: 0.55299E-02 mylbfgs> Energy and RMS force= -1037.226281 0.9230515101E-02 after 1660 steps, step: 0.19112E-01 mylbfgs> Energy and RMS force= -1037.226358 0.1263428222E-01 after 1661 steps, step: 0.17136E-01 mylbfgs> Energy and RMS force= -1037.226441 0.7501390992E-02 after 1662 steps, step: 0.61311E-02 mylbfgs> Energy and RMS force= -1037.226553 0.5988799435E-02 after 1663 steps, step: 0.16042E-01 mylbfgs> Energy and RMS force= -1037.226627 0.6809167118E-02 after 1664 steps, step: 0.14229E-01 mylbfgs> Energy and RMS force= -1037.226673 0.1873613147E-01 after 1665 steps, step: 0.32845E-01 mylbfgs> Energy and RMS force= -1037.226814 0.6410418325E-02 after 1666 steps, step: 0.54243E-02 mylbfgs> Energy and RMS force= -1037.226872 0.5387775349E-02 after 1667 steps, step: 0.30710E-02 mylbfgs> Energy and RMS force= -1037.226962 0.7154481043E-02 after 1668 steps, step: 0.92102E-02 mylbfgs> Energy and RMS force= -1037.227056 0.1233472549E-01 after 1669 steps, step: 0.21463E-01 mylbfgs> Energy and RMS force= -1037.227171 0.7110206386E-02 after 1670 steps, step: 0.15034E-01 mylbfgs> Energy and RMS force= -1037.227263 0.5756731966E-02 after 1671 steps, step: 0.92448E-02 mylbfgs> Energy and RMS force= -1037.227352 0.9234051984E-02 after 1672 steps, step: 0.13901E-01 mylbfgs> Energy and RMS force= -1037.227431 0.7762139264E-02 after 1673 steps, step: 0.70012E-02 mylbfgs> Energy and RMS force= -1037.227503 0.5744365048E-02 after 1674 steps, step: 0.48987E-02 mylbfgs> Energy and RMS force= -1037.227585 0.7205332166E-02 after 1675 steps, step: 0.91826E-02 mylbfgs> Energy and RMS force= -1037.227640 0.8065863930E-02 after 1676 steps, step: 0.65140E-02 mylbfgs> Energy and RMS force= -1037.227697 0.6163394055E-02 after 1677 steps, step: 0.58330E-02 mylbfgs> Energy and RMS force= -1037.227789 0.6326050046E-02 after 1678 steps, step: 0.15994E-01 mylbfgs> Energy and RMS force= -1037.227836 0.9132727202E-02 after 1679 steps, step: 0.75070E-02 mylbfgs> Energy and RMS force= -1037.227890 0.6555266838E-02 after 1680 steps, step: 0.42328E-02 mylbfgs> Energy and RMS force= -1037.227995 0.5465599571E-02 after 1681 steps, step: 0.64192E-02 mylbfgs> Energy and RMS force= -1037.228045 0.7452486109E-02 after 1682 steps, step: 0.89373E-02 mylbfgs> Energy and RMS force= -1037.228114 0.5868604753E-02 after 1683 steps, step: 0.11904E-01 mylbfgs> Energy and RMS force= -1037.228183 0.9101769639E-02 after 1684 steps, step: 0.15590E-01 mylbfgs> Energy and RMS force= -1037.228245 0.5732398479E-02 after 1685 steps, step: 0.13024E-01 mylbfgs> Energy and RMS force= -1037.228284 0.4976287126E-02 after 1686 steps, step: 0.38397E-02 mylbfgs> Energy and RMS force= -1037.228362 0.6788229746E-02 after 1687 steps, step: 0.89581E-02 mylbfgs> Energy and RMS force= -1037.228400 0.1064809569E-01 after 1688 steps, step: 0.12580E-01 mylbfgs> Energy and RMS force= -1037.228452 0.5388364674E-02 after 1689 steps, step: 0.26554E-02 mylbfgs> Energy and RMS force= -1037.228506 0.4330420233E-02 after 1690 steps, step: 0.49562E-02 mylbfgs> Energy and RMS force= -1037.228553 0.5299447904E-02 after 1691 steps, step: 0.91736E-02 mylbfgs> Energy and RMS force= -1037.228628 0.9508557073E-02 after 1692 steps, step: 0.10520E-01 mylbfgs> Energy and RMS force= -1037.228699 0.6901652128E-02 after 1693 steps, step: 0.26971E-01 mylbfgs> Energy and RMS force= -1037.228747 0.4287419991E-02 after 1694 steps, step: 0.33838E-02 mylbfgs> Energy and RMS force= -1037.228806 0.5386037484E-02 after 1695 steps, step: 0.74529E-02 mylbfgs> Energy and RMS force= -1037.228856 0.7244355118E-02 after 1696 steps, step: 0.63703E-02 mylbfgs> Energy and RMS force= -1037.228938 0.6168800814E-02 after 1697 steps, step: 0.23067E-01 mylbfgs> Energy and RMS force= -1037.229002 0.1019149869E-01 after 1698 steps, step: 0.32581E-01 mylbfgs> Energy and RMS force= -1037.229070 0.5629704504E-02 after 1699 steps, step: 0.69583E-02 mylbfgs> Energy and RMS force= -1037.229120 0.5259337040E-02 after 1700 steps, step: 0.52162E-02 mylbfgs> Energy and RMS force= -1037.229188 0.6089005262E-02 after 1701 steps, step: 0.78757E-02 mylbfgs> Energy and RMS force= -1037.229209 0.1399143022E-01 after 1702 steps, step: 0.18961E-01 mylbfgs> Energy and RMS force= -1037.229287 0.5011665923E-02 after 1703 steps, step: 0.24753E-02 mylbfgs> Energy and RMS force= -1037.229322 0.3899832862E-02 after 1704 steps, step: 0.28776E-02 mylbfgs> Energy and RMS force= -1037.229368 0.5213135470E-02 after 1705 steps, step: 0.11221E-01 mylbfgs> Energy and RMS force= -1037.229426 0.6866273071E-02 after 1706 steps, step: 0.12049E-01 mylbfgs> Energy and RMS force= -1037.229484 0.7966862086E-02 after 1707 steps, step: 0.29684E-01 mylbfgs> Energy and RMS force= -1037.229539 0.4914823414E-02 after 1708 steps, step: 0.46946E-02 mylbfgs> Energy and RMS force= -1037.229589 0.5295286711E-02 after 1709 steps, step: 0.93226E-02 mylbfgs> Energy and RMS force= -1037.229647 0.6307452496E-02 after 1710 steps, step: 0.81212E-02 mylbfgs> Energy and RMS force= -1037.229697 0.1542206047E-01 after 1711 steps, step: 0.12996E-01 mylbfgs> Energy and RMS force= -1037.229815 0.5927677676E-02 after 1712 steps, step: 0.13289E-01 mylbfgs> Energy and RMS force= -1037.229872 0.5353250014E-02 after 1713 steps, step: 0.70900E-02 mylbfgs> Energy and RMS force= -1037.229955 0.6997658553E-02 after 1714 steps, step: 0.13043E-01 mylbfgs> Energy and RMS force= -1037.230044 0.1323758340E-01 after 1715 steps, step: 0.17696E-01 mylbfgs> Energy and RMS force= -1037.230156 0.7031970774E-02 after 1716 steps, step: 0.25167E-01 mylbfgs> Energy and RMS force= -1037.230236 0.5397716548E-02 after 1717 steps, step: 0.57906E-02 mylbfgs> Energy and RMS force= -1037.230309 0.7331129415E-02 after 1718 steps, step: 0.13485E-01 mylbfgs> Energy and RMS force= -1037.230385 0.8425739730E-02 after 1719 steps, step: 0.92289E-02 mylbfgs> Energy and RMS force= -1037.230474 0.6286544280E-02 after 1720 steps, step: 0.98807E-02 mylbfgs> Energy and RMS force= -1037.230558 0.6908182270E-02 after 1721 steps, step: 0.19372E-01 mylbfgs> Energy and RMS force= -1037.230623 0.7107625925E-02 after 1722 steps, step: 0.10844E-01 mylbfgs> Energy and RMS force= -1037.230691 0.6395609025E-02 after 1723 steps, step: 0.74256E-02 mylbfgs> Energy and RMS force= -1037.230782 0.9995154838E-02 after 1724 steps, step: 0.14649E-01 mylbfgs> Energy and RMS force= -1037.230857 0.7103433726E-02 after 1725 steps, step: 0.13933E-01 mylbfgs> Energy and RMS force= -1037.230907 0.5824870988E-02 after 1726 steps, step: 0.21393E-02 mylbfgs> Energy and RMS force= -1037.231024 0.6740549922E-02 after 1727 steps, step: 0.18474E-01 mylbfgs> Energy and RMS force= -1037.231077 0.1422801293E-01 after 1728 steps, step: 0.24537E-01 mylbfgs> Energy and RMS force= -1037.231171 0.7215184461E-02 after 1729 steps, step: 0.90645E-02 mylbfgs> Energy and RMS force= -1037.231263 0.5937298495E-02 after 1730 steps, step: 0.17006E-01 mylbfgs> Energy and RMS force= -1037.231343 0.7025410901E-02 after 1731 steps, step: 0.19414E-01 mylbfgs> Energy and RMS force= -1037.231488 0.1012187401E-01 after 1732 steps, step: 0.31599E-01 mylbfgs> Energy and RMS force= -1037.231555 0.1464127355E-01 after 1733 steps, step: 0.58222E-01 mylbfgs> Energy and RMS force= -1037.231677 0.5498865020E-02 after 1734 steps, step: 0.13822E-01 mylbfgs> Energy and RMS force= -1037.231733 0.5504437319E-02 after 1735 steps, step: 0.42058E-02 mylbfgs> Energy and RMS force= -1037.231813 0.7169023946E-02 after 1736 steps, step: 0.10020E-01 mylbfgs> Energy and RMS force= -1037.231877 0.1587730471E-01 after 1737 steps, step: 0.51233E-01 mylbfgs> Energy and RMS force= -1037.231997 0.6713868536E-02 after 1738 steps, step: 0.87324E-02 mylbfgs> Energy and RMS force= -1037.232069 0.5674191096E-02 after 1739 steps, step: 0.21756E-01 mylbfgs> Energy and RMS force= -1037.232145 0.7224753588E-02 after 1740 steps, step: 0.21107E-01 mylbfgs> Energy and RMS force= -1037.232248 0.1081097879E-01 after 1741 steps, step: 0.53940E-01 mylbfgs> Energy and RMS force= -1037.232368 0.9094328885E-02 after 1742 steps, step: 0.25480E-01 mylbfgs> Energy and RMS force= -1037.232463 0.6003518958E-02 after 1743 steps, step: 0.72563E-02 mylbfgs> Energy and RMS force= -1037.232572 0.7891594281E-02 after 1744 steps, step: 0.10360E-01 mylbfgs> Energy and RMS force= -1037.232646 0.9256424744E-02 after 1745 steps, step: 0.14856E-01 mylbfgs> Energy and RMS force= -1037.232754 0.8037754829E-02 after 1746 steps, step: 0.16010E-01 mylbfgs> Energy and RMS force= -1037.232878 0.1538095574E-01 after 1747 steps, step: 0.65701E-01 mylbfgs> Energy and RMS force= -1037.233010 0.7677532853E-02 after 1748 steps, step: 0.20098E-01 mylbfgs> Energy and RMS force= -1037.233082 0.6740939919E-02 after 1749 steps, step: 0.58850E-02 mylbfgs> Energy and RMS force= -1037.233232 0.8572446330E-02 after 1750 steps, step: 0.46343E-01 mylbfgs> Energy and RMS force= -1037.233264 0.1872654681E-01 after 1751 steps, step: 0.34643E-01 mylbfgs> Energy and RMS force= -1037.233396 0.7231065082E-02 after 1752 steps, step: 0.53052E-02 mylbfgs> Energy and RMS force= -1037.233467 0.5294927322E-02 after 1753 steps, step: 0.29558E-01 mylbfgs> Energy and RMS force= -1037.233552 0.7624492237E-02 after 1754 steps, step: 0.13354E-01 mylbfgs> Energy and RMS force= -1037.233644 0.9642242825E-02 after 1755 steps, step: 0.55985E-01 mylbfgs> Energy and RMS force= -1037.233748 0.8001265204E-02 after 1756 steps, step: 0.33771E-01 mylbfgs> Energy and RMS force= -1037.233836 0.6124744879E-02 after 1757 steps, step: 0.60602E-02 mylbfgs> Energy and RMS force= -1037.233942 0.7462940333E-02 after 1758 steps, step: 0.20382E-01 mylbfgs> Energy and RMS force= -1037.234051 0.1219277953E-01 after 1759 steps, step: 0.50502E-01 mylbfgs> Energy and RMS force= -1037.234179 0.7538364123E-02 after 1760 steps, step: 0.22054E-01 mylbfgs> Energy and RMS force= -1037.234313 0.7437515165E-02 after 1761 steps, step: 0.37287E-01 mylbfgs> Energy and RMS force= -1037.234433 0.1012595203E-01 after 1762 steps, step: 0.42913E-01 mylbfgs> Energy and RMS force= -1037.234568 0.1050960391E-01 after 1763 steps, step: 0.39274E-01 mylbfgs> Energy and RMS force= -1037.234694 0.7442394644E-02 after 1764 steps, step: 0.18355E-01 mylbfgs> Energy and RMS force= -1037.234830 0.8041708589E-02 after 1765 steps, step: 0.26527E-01 mylbfgs> Energy and RMS force= -1037.234926 0.9007046829E-02 after 1766 steps, step: 0.10751E-01 mylbfgs> Energy and RMS force= -1037.235049 0.7334830271E-02 after 1767 steps, step: 0.24584E-01 mylbfgs> Energy and RMS force= -1037.235159 0.1138998393E-01 after 1768 steps, step: 0.51522E-01 mylbfgs> Energy and RMS force= -1037.235263 0.7424095224E-02 after 1769 steps, step: 0.11255E-01 mylbfgs> Energy and RMS force= -1037.235360 0.7393819086E-02 after 1770 steps, step: 0.21565E-01 mylbfgs> Energy and RMS force= -1037.235495 0.9526535339E-02 after 1771 steps, step: 0.33340E-01 mylbfgs> Energy and RMS force= -1037.235592 0.1444902129E-01 after 1772 steps, step: 0.57223E-01 mylbfgs> Energy and RMS force= -1037.235714 0.7538828224E-02 after 1773 steps, step: 0.10895E-01 mylbfgs> Energy and RMS force= -1037.235833 0.7543754765E-02 after 1774 steps, step: 0.88870E-02 mylbfgs> Energy and RMS force= -1037.235949 0.9449318275E-02 after 1775 steps, step: 0.45354E-01 mylbfgs> Energy and RMS force= -1037.236135 0.1544720578E-01 after 1776 steps, step: 0.28703E-01 mylbfgs> Energy and RMS force= -1037.236356 0.1255007584E-01 after 1777 steps, step: 0.94671E-01 mylbfgs> Energy and RMS force= -1037.236531 0.8713893061E-02 after 1778 steps, step: 0.58799E-01 mylbfgs> Energy and RMS force= -1037.236726 0.1168385457E-01 after 1779 steps, step: 0.11121E-01 mylbfgs> Energy and RMS force= -1037.236911 0.1298548541E-01 after 1780 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.237174 0.1062593345E-01 after 1781 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.237376 0.1204876472E-01 after 1782 steps, step: 0.44132E-01 mylbfgs> Energy and RMS force= -1037.237529 0.1062199396E-01 after 1783 steps, step: 0.27520E-01 mylbfgs> Energy and RMS force= -1037.237734 0.1080234427E-01 after 1784 steps, step: 0.55334E-01 mylbfgs> Energy and RMS force= -1037.238040 0.1495598621E-01 after 1785 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.238243 0.1826800958E-01 after 1786 steps, step: 0.93765E-01 mylbfgs> Energy and RMS force= -1037.238455 0.1031228541E-01 after 1787 steps, step: 0.15477E-01 mylbfgs> Energy and RMS force= -1037.238697 0.1005593717E-01 after 1788 steps, step: 0.23805E-01 mylbfgs> Energy and RMS force= -1037.238886 0.1127316083E-01 after 1789 steps, step: 0.68410E-01 mylbfgs> Energy and RMS force= -1037.239056 0.2315850709E-01 after 1790 steps, step: 0.67848E-01 mylbfgs> Energy and RMS force= -1037.239362 0.1080658495E-01 after 1791 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.239514 0.1112258221E-01 after 1792 steps, step: 0.38590E-01 mylbfgs> Energy and RMS force= -1037.239680 0.1076842470E-01 after 1793 steps, step: 0.81791E-01 mylbfgs> Energy and RMS force= -1037.239902 0.1240084559E-01 after 1794 steps, step: 0.37327E-01 mylbfgs> Energy and RMS force= -1037.240176 0.1113090232E-01 after 1795 steps, step: 0.50986E-01 mylbfgs> Energy and RMS force= -1037.240451 0.1210908876E-01 after 1796 steps, step: 0.80436E-01 mylbfgs> Energy and RMS force= -1037.240698 0.1372351411E-01 after 1797 steps, step: 0.52572E-01 mylbfgs> Energy and RMS force= -1037.240948 0.1043238147E-01 after 1798 steps, step: 0.30541E-01 mylbfgs> Energy and RMS force= -1037.241191 0.1040883216E-01 after 1799 steps, step: 0.66572E-01 mylbfgs> Energy and RMS force= -1037.241362 0.1364282218E-01 after 1800 steps, step: 0.41657E-01 mylbfgs> Energy and RMS force= -1037.241529 0.8752429505E-02 after 1801 steps, step: 0.11266E-01 mylbfgs> Energy and RMS force= -1037.241697 0.8688081689E-02 after 1802 steps, step: 0.53549E-01 mylbfgs> Energy and RMS force= -1037.241851 0.1098225469E-01 after 1803 steps, step: 0.67804E-02 mylbfgs> Energy and RMS force= -1037.242038 0.1211321007E-01 after 1804 steps, step: 0.46139E-01 mylbfgs> Energy and RMS force= -1037.242224 0.9072127370E-02 after 1805 steps, step: 0.26524E-01 mylbfgs> Energy and RMS force= -1037.242400 0.9463477492E-02 after 1806 steps, step: 0.24466E-01 mylbfgs> Energy and RMS force= -1037.242571 0.1299443158E-01 after 1807 steps, step: 0.21739E-01 mylbfgs> Energy and RMS force= -1037.242771 0.1004139717E-01 after 1808 steps, step: 0.60311E-01 mylbfgs> Energy and RMS force= -1037.242963 0.9566203986E-02 after 1809 steps, step: 0.32892E-01 mylbfgs> Energy and RMS force= -1037.243181 0.1250088232E-01 after 1810 steps, step: 0.73787E-01 mylbfgs> Energy and RMS force= -1037.243378 0.1499396947E-01 after 1811 steps, step: 0.18340E-01 mylbfgs> Energy and RMS force= -1037.243615 0.1139193221E-01 after 1812 steps, step: 0.67845E-01 mylbfgs> Energy and RMS force= -1037.243827 0.1052261689E-01 after 1813 steps, step: 0.17493E-01 mylbfgs> Energy and RMS force= -1037.243971 0.1090544526E-01 after 1814 steps, step: 0.62489E-01 mylbfgs> Energy and RMS force= -1037.244164 0.1087332959E-01 after 1815 steps, step: 0.70174E-02 mylbfgs> Energy and RMS force= -1037.244366 0.1176673684E-01 after 1816 steps, step: 0.69188E-01 mylbfgs> Energy and RMS force= -1037.244523 0.9308208027E-02 after 1817 steps, step: 0.31512E-01 mylbfgs> Energy and RMS force= -1037.244669 0.8642611104E-02 after 1818 steps, step: 0.24395E-01 mylbfgs> Energy and RMS force= -1037.244859 0.1202646652E-01 after 1819 steps, step: 0.41265E-01 mylbfgs> Energy and RMS force= -1037.245017 0.1114074533E-01 after 1820 steps, step: 0.50418E-01 mylbfgs> Energy and RMS force= -1037.245149 0.8528095412E-02 after 1821 steps, step: 0.67378E-02 mylbfgs> Energy and RMS force= -1037.245326 0.8666780245E-02 after 1822 steps, step: 0.30644E-01 mylbfgs> Energy and RMS force= -1037.245457 0.1200762313E-01 after 1823 steps, step: 0.24616E-01 mylbfgs> Energy and RMS force= -1037.245617 0.8896262860E-02 after 1824 steps, step: 0.28035E-01 mylbfgs> Energy and RMS force= -1037.245803 0.8974689715E-02 after 1825 steps, step: 0.48757E-01 mylbfgs> Energy and RMS force= -1037.245943 0.1173784615E-01 after 1826 steps, step: 0.26281E-01 mylbfgs> Energy and RMS force= -1037.246111 0.9442436167E-02 after 1827 steps, step: 0.21064E-01 mylbfgs> Energy and RMS force= -1037.246354 0.1073337848E-01 after 1828 steps, step: 0.27470E-01 mylbfgs> Energy and RMS force= -1037.246493 0.1443773277E-01 after 1829 steps, step: 0.22434E-01 mylbfgs> Energy and RMS force= -1037.246635 0.8997677972E-02 after 1830 steps, step: 0.10052E-01 mylbfgs> Energy and RMS force= -1037.246827 0.8804106186E-02 after 1831 steps, step: 0.15272E-01 mylbfgs> Energy and RMS force= -1037.246958 0.1059135855E-01 after 1832 steps, step: 0.36187E-01 mylbfgs> Energy and RMS force= -1037.247163 0.1130328345E-01 after 1833 steps, step: 0.22314E-01 mylbfgs> Energy and RMS force= -1037.247349 0.1171155271E-01 after 1834 steps, step: 0.42767E-01 mylbfgs> Energy and RMS force= -1037.247517 0.9116643438E-02 after 1835 steps, step: 0.11573E-01 mylbfgs> Energy and RMS force= -1037.247681 0.1065178101E-01 after 1836 steps, step: 0.38355E-01 mylbfgs> Energy and RMS force= -1037.247817 0.1145587155E-01 after 1837 steps, step: 0.33460E-01 mylbfgs> Energy and RMS force= -1037.247959 0.8537099206E-02 after 1838 steps, step: 0.40964E-01 mylbfgs> Energy and RMS force= -1037.248078 0.7225598467E-02 after 1839 steps, step: 0.33994E-01 mylbfgs> Energy and RMS force= -1037.248171 0.7721843998E-02 after 1840 steps, step: 0.26229E-01 mylbfgs> Energy and RMS force= -1037.248301 0.8849701087E-02 after 1841 steps, step: 0.18326E-01 mylbfgs> Energy and RMS force= -1037.248397 0.9247289931E-02 after 1842 steps, step: 0.16238E-01 mylbfgs> Energy and RMS force= -1037.248481 0.6660100118E-02 after 1843 steps, step: 0.44732E-02 mylbfgs> Energy and RMS force= -1037.248584 0.6618248824E-02 after 1844 steps, step: 0.14904E-01 mylbfgs> Energy and RMS force= -1037.248665 0.9629108905E-02 after 1845 steps, step: 0.74037E-02 mylbfgs> Energy and RMS force= -1037.248759 0.6990578281E-02 after 1846 steps, step: 0.30518E-01 mylbfgs> Energy and RMS force= -1037.248872 0.7020715583E-02 after 1847 steps, step: 0.34870E-01 mylbfgs> Energy and RMS force= -1037.248953 0.9197426115E-02 after 1848 steps, step: 0.26490E-01 mylbfgs> Energy and RMS force= -1037.249045 0.6989171716E-02 after 1849 steps, step: 0.34163E-02 mylbfgs> Energy and RMS force= -1037.249168 0.7584937242E-02 after 1850 steps, step: 0.10244E-01 mylbfgs> Energy and RMS force= -1037.249256 0.9520346799E-02 after 1851 steps, step: 0.55232E-02 mylbfgs> Energy and RMS force= -1037.249358 0.7471613039E-02 after 1852 steps, step: 0.20270E-01 mylbfgs> Energy and RMS force= -1037.249500 0.8264830635E-02 after 1853 steps, step: 0.26147E-01 mylbfgs> Energy and RMS force= -1037.249596 0.9974448016E-02 after 1854 steps, step: 0.36143E-01 mylbfgs> Energy and RMS force= -1037.249704 0.7754196362E-02 after 1855 steps, step: 0.85885E-02 mylbfgs> Energy and RMS force= -1037.249865 0.8144040415E-02 after 1856 steps, step: 0.21278E-01 mylbfgs> Energy and RMS force= -1037.249962 0.1077943452E-01 after 1857 steps, step: 0.84136E-02 mylbfgs> Energy and RMS force= -1037.250076 0.8276368382E-02 after 1858 steps, step: 0.26100E-01 mylbfgs> Energy and RMS force= -1037.250263 0.9207125513E-02 after 1859 steps, step: 0.23476E-01 mylbfgs> Energy and RMS force= -1037.250378 0.1062519712E-01 after 1860 steps, step: 0.54130E-01 mylbfgs> Energy and RMS force= -1037.250517 0.8861795115E-02 after 1861 steps, step: 0.59083E-02 mylbfgs> Energy and RMS force= -1037.250706 0.9691650503E-02 after 1862 steps, step: 0.33475E-01 mylbfgs> Energy and RMS force= -1037.250823 0.1015825758E-01 after 1863 steps, step: 0.10819E-01 mylbfgs> Energy and RMS force= -1037.250963 0.8431315972E-02 after 1864 steps, step: 0.26134E-01 mylbfgs> Energy and RMS force= -1037.251158 0.1130446892E-01 after 1865 steps, step: 0.43972E-01 mylbfgs> Energy and RMS force= -1037.251287 0.1103357016E-01 after 1866 steps, step: 0.26394E-01 mylbfgs> Energy and RMS force= -1037.251403 0.8430097481E-02 after 1867 steps, step: 0.54836E-02 mylbfgs> Energy and RMS force= -1037.251618 0.8826899566E-02 after 1868 steps, step: 0.20420E-01 mylbfgs> Energy and RMS force= -1037.251735 0.1221825322E-01 after 1869 steps, step: 0.18916E-01 mylbfgs> Energy and RMS force= -1037.251875 0.9147541718E-02 after 1870 steps, step: 0.19876E-01 mylbfgs> Energy and RMS force= -1037.252087 0.9763058470E-02 after 1871 steps, step: 0.36010E-01 mylbfgs> Energy and RMS force= -1037.252196 0.1061747124E-01 after 1872 steps, step: 0.27573E-01 mylbfgs> Energy and RMS force= -1037.252315 0.8763291792E-02 after 1873 steps, step: 0.80999E-02 mylbfgs> Energy and RMS force= -1037.252536 0.1052800323E-01 after 1874 steps, step: 0.31505E-01 mylbfgs> Energy and RMS force= -1037.252664 0.1187405336E-01 after 1875 steps, step: 0.22564E-01 mylbfgs> Energy and RMS force= -1037.252805 0.9501840545E-02 after 1876 steps, step: 0.18010E-01 mylbfgs> Energy and RMS force= -1037.253052 0.1014236268E-01 after 1877 steps, step: 0.31320E-01 mylbfgs> Energy and RMS force= -1037.253183 0.1258318143E-01 after 1878 steps, step: 0.33319E-01 mylbfgs> Energy and RMS force= -1037.253347 0.1017477226E-01 after 1879 steps, step: 0.69767E-02 mylbfgs> Energy and RMS force= -1037.253674 0.1247457588E-01 after 1880 steps, step: 0.23338E-01 mylbfgs> Energy and RMS force= -1037.253818 0.1589885983E-01 after 1881 steps, step: 0.19646E-01 mylbfgs> Energy and RMS force= -1037.253974 0.1012426859E-01 after 1882 steps, step: 0.95101E-02 mylbfgs> Energy and RMS force= -1037.254252 0.8763343091E-02 after 1883 steps, step: 0.25509E-01 mylbfgs> Energy and RMS force= -1037.254417 0.9824502887E-02 after 1884 steps, step: 0.23664E-01 mylbfgs> Energy and RMS force= -1037.254558 0.2036210937E-01 after 1885 steps, step: 0.62336E-01 mylbfgs> Energy and RMS force= -1037.254808 0.8361135827E-02 after 1886 steps, step: 0.99367E-02 mylbfgs> Energy and RMS force= -1037.254915 0.7438277839E-02 after 1887 steps, step: 0.91273E-02 mylbfgs> Energy and RMS force= -1037.255069 0.8765963421E-02 after 1888 steps, step: 0.19894E-01 mylbfgs> Energy and RMS force= -1037.255221 0.1566267909E-01 after 1889 steps, step: 0.19673E-01 mylbfgs> Energy and RMS force= -1037.255412 0.8539599387E-02 after 1890 steps, step: 0.29182E-01 mylbfgs> Energy and RMS force= -1037.255539 0.7694527431E-02 after 1891 steps, step: 0.16984E-01 mylbfgs> Energy and RMS force= -1037.255691 0.9672186092E-02 after 1892 steps, step: 0.16671E-01 mylbfgs> Energy and RMS force= -1037.255846 0.1400371464E-01 after 1893 steps, step: 0.25797E-01 mylbfgs> Energy and RMS force= -1037.256007 0.8416254428E-02 after 1894 steps, step: 0.11054E-01 mylbfgs> Energy and RMS force= -1037.256167 0.8176687880E-02 after 1895 steps, step: 0.13378E-01 mylbfgs> Energy and RMS force= -1037.256316 0.9919130471E-02 after 1896 steps, step: 0.15617E-01 mylbfgs> Energy and RMS force= -1037.256486 0.1480120442E-01 after 1897 steps, step: 0.40801E-01 mylbfgs> Energy and RMS force= -1037.256657 0.8090453626E-02 after 1898 steps, step: 0.10419E-01 mylbfgs> Energy and RMS force= -1037.256769 0.7400346778E-02 after 1899 steps, step: 0.53747E-02 mylbfgs> Energy and RMS force= -1037.256896 0.8772471809E-02 after 1900 steps, step: 0.71198E-02 mylbfgs> Energy and RMS force= -1037.257007 0.1305229002E-01 after 1901 steps, step: 0.12307E-01 mylbfgs> Energy and RMS force= -1037.257124 0.6534944592E-02 after 1902 steps, step: 0.42862E-02 mylbfgs> Energy and RMS force= -1037.257210 0.6352403812E-02 after 1903 steps, step: 0.75780E-02 mylbfgs> Energy and RMS force= -1037.257295 0.7757495055E-02 after 1904 steps, step: 0.11598E-01 mylbfgs> Energy and RMS force= -1037.257404 0.1202622049E-01 after 1905 steps, step: 0.18846E-01 mylbfgs> Energy and RMS force= -1037.257518 0.7537621501E-02 after 1906 steps, step: 0.15731E-01 mylbfgs> Energy and RMS force= -1037.257593 0.6060997996E-02 after 1907 steps, step: 0.84964E-02 mylbfgs> Energy and RMS force= -1037.257691 0.7019720673E-02 after 1908 steps, step: 0.88259E-02 mylbfgs> Energy and RMS force= -1037.257779 0.1163282335E-01 after 1909 steps, step: 0.95124E-02 mylbfgs> Energy and RMS force= -1037.257883 0.6826739985E-02 after 1910 steps, step: 0.88254E-02 mylbfgs> Energy and RMS force= -1037.257972 0.5763923327E-02 after 1911 steps, step: 0.70301E-02 mylbfgs> Energy and RMS force= -1037.258055 0.7232385799E-02 after 1912 steps, step: 0.75153E-02 mylbfgs> Energy and RMS force= -1037.258168 0.1033232421E-01 after 1913 steps, step: 0.16099E-01 mylbfgs> Energy and RMS force= -1037.258287 0.7881961888E-02 after 1914 steps, step: 0.14090E-01 mylbfgs> Energy and RMS force= -1037.258400 0.6887926174E-02 after 1915 steps, step: 0.89845E-02 mylbfgs> Energy and RMS force= -1037.258515 0.8513807641E-02 after 1916 steps, step: 0.91339E-02 mylbfgs> Energy and RMS force= -1037.258641 0.1020901030E-01 after 1917 steps, step: 0.14498E-01 mylbfgs> Energy and RMS force= -1037.258773 0.7489146287E-02 after 1918 steps, step: 0.88912E-02 mylbfgs> Energy and RMS force= -1037.258887 0.6998145162E-02 after 1919 steps, step: 0.12083E-01 mylbfgs> Energy and RMS force= -1037.258975 0.8032788942E-02 after 1920 steps, step: 0.95202E-02 mylbfgs> Energy and RMS force= -1037.259070 0.7057767612E-02 after 1921 steps, step: 0.86659E-02 mylbfgs> Energy and RMS force= -1037.259171 0.7039855270E-02 after 1922 steps, step: 0.10173E-01 mylbfgs> Energy and RMS force= -1037.259251 0.7128863860E-02 after 1923 steps, step: 0.81093E-02 mylbfgs> Energy and RMS force= -1037.259331 0.6590068363E-02 after 1924 steps, step: 0.59772E-02 mylbfgs> Energy and RMS force= -1037.259447 0.8421188659E-02 after 1925 steps, step: 0.10339E-01 mylbfgs> Energy and RMS force= -1037.259543 0.9439320283E-02 after 1926 steps, step: 0.11957E-01 mylbfgs> Energy and RMS force= -1037.259634 0.6900209026E-02 after 1927 steps, step: 0.10462E-01 mylbfgs> Energy and RMS force= -1037.259766 0.7096333289E-02 after 1928 steps, step: 0.12720E-01 mylbfgs> Energy and RMS force= -1037.259865 0.1005922546E-01 after 1929 steps, step: 0.21048E-01 mylbfgs> Energy and RMS force= -1037.259989 0.7758352025E-02 after 1930 steps, step: 0.10353E-01 mylbfgs> Energy and RMS force= -1037.260122 0.8908755705E-02 after 1931 steps, step: 0.20403E-01 mylbfgs> Energy and RMS force= -1037.260223 0.8385247197E-02 after 1932 steps, step: 0.92284E-02 mylbfgs> Energy and RMS force= -1037.260316 0.7144200350E-02 after 1933 steps, step: 0.10920E-01 mylbfgs> Energy and RMS force= -1037.260467 0.8525263030E-02 after 1934 steps, step: 0.16133E-01 mylbfgs> Energy and RMS force= -1037.260553 0.1109239408E-01 after 1935 steps, step: 0.27371E-01 mylbfgs> Energy and RMS force= -1037.260642 0.7106074372E-02 after 1936 steps, step: 0.56173E-02 mylbfgs> Energy and RMS force= -1037.260753 0.5823565283E-02 after 1937 steps, step: 0.12958E-01 mylbfgs> Energy and RMS force= -1037.260814 0.6556844349E-02 after 1938 steps, step: 0.81418E-02 mylbfgs> Energy and RMS force= -1037.260912 0.6811478395E-02 after 1939 steps, step: 0.17118E-01 mylbfgs> Energy and RMS force= -1037.260984 0.9686122190E-02 after 1940 steps, step: 0.64887E-02 mylbfgs> Energy and RMS force= -1037.261060 0.5724421803E-02 after 1941 steps, step: 0.34385E-02 mylbfgs> Energy and RMS force= -1037.261133 0.5559102314E-02 after 1942 steps, step: 0.72202E-02 mylbfgs> Energy and RMS force= -1037.261211 0.7318759835E-02 after 1943 steps, step: 0.68332E-02 mylbfgs> Energy and RMS force= -1037.261298 0.9090262925E-02 after 1944 steps, step: 0.17714E-01 mylbfgs> Energy and RMS force= -1037.261379 0.5782086495E-02 after 1945 steps, step: 0.68402E-02 mylbfgs> Energy and RMS force= -1037.261455 0.5782034934E-02 after 1946 steps, step: 0.57340E-02 mylbfgs> Energy and RMS force= -1037.261539 0.7681723404E-02 after 1947 steps, step: 0.19858E-01 mylbfgs> Energy and RMS force= -1037.261629 0.9250829478E-02 after 1948 steps, step: 0.15499E-01 mylbfgs> Energy and RMS force= -1037.261710 0.5700289674E-02 after 1949 steps, step: 0.11657E-01 mylbfgs> Energy and RMS force= -1037.261773 0.5269450015E-02 after 1950 steps, step: 0.11574E-01 mylbfgs> Energy and RMS force= -1037.261840 0.6373188600E-02 after 1951 steps, step: 0.53755E-02 mylbfgs> Energy and RMS force= -1037.261898 0.9175973449E-02 after 1952 steps, step: 0.15946E-01 mylbfgs> Energy and RMS force= -1037.261958 0.4636430831E-02 after 1953 steps, step: 0.40008E-02 mylbfgs> Energy and RMS force= -1037.261998 0.4441349976E-02 after 1954 steps, step: 0.25875E-02 mylbfgs> Energy and RMS force= -1037.262047 0.5267730377E-02 after 1955 steps, step: 0.10334E-01 mylbfgs> Energy and RMS force= -1037.262087 0.1067125513E-01 after 1956 steps, step: 0.10091E-01 mylbfgs> Energy and RMS force= -1037.262153 0.4435484738E-02 after 1957 steps, step: 0.10252E-01 mylbfgs> Energy and RMS force= -1037.262187 0.3755902267E-02 after 1958 steps, step: 0.48670E-02 mylbfgs> Energy and RMS force= -1037.262230 0.4872669494E-02 after 1959 steps, step: 0.45244E-02 mylbfgs> Energy and RMS force= -1037.262270 0.8715922297E-02 after 1960 steps, step: 0.94811E-02 mylbfgs> Energy and RMS force= -1037.262320 0.4460977868E-02 after 1961 steps, step: 0.39467E-02 mylbfgs> Energy and RMS force= -1037.262357 0.3664855248E-02 after 1962 steps, step: 0.37351E-02 mylbfgs> Energy and RMS force= -1037.262394 0.4730373372E-02 after 1963 steps, step: 0.41190E-02 mylbfgs> Energy and RMS force= -1037.262439 0.7736419850E-02 after 1964 steps, step: 0.82788E-02 mylbfgs> Energy and RMS force= -1037.262491 0.4838624490E-02 after 1965 steps, step: 0.62949E-02 mylbfgs> Energy and RMS force= -1037.262537 0.4086474624E-02 after 1966 steps, step: 0.59013E-02 mylbfgs> Energy and RMS force= -1037.262583 0.5702330629E-02 after 1967 steps, step: 0.66761E-02 mylbfgs> Energy and RMS force= -1037.262632 0.6338122437E-02 after 1968 steps, step: 0.87707E-02 mylbfgs> Energy and RMS force= -1037.262684 0.4836268123E-02 after 1969 steps, step: 0.59784E-02 mylbfgs> Energy and RMS force= -1037.262740 0.5152568641E-02 after 1970 steps, step: 0.10017E-01 mylbfgs> Energy and RMS force= -1037.262778 0.5648871498E-02 after 1971 steps, step: 0.68761E-02 mylbfgs> Energy and RMS force= -1037.262819 0.4797106583E-02 after 1972 steps, step: 0.30475E-02 mylbfgs> Energy and RMS force= -1037.262885 0.6693873120E-02 after 1973 steps, step: 0.95481E-02 mylbfgs> Energy and RMS force= -1037.262920 0.6836886258E-02 after 1974 steps, step: 0.84377E-02 mylbfgs> Energy and RMS force= -1037.262951 0.4277774516E-02 after 1975 steps, step: 0.23365E-02 mylbfgs> Energy and RMS force= -1037.262998 0.3607561042E-02 after 1976 steps, step: 0.61388E-02 mylbfgs> Energy and RMS force= -1037.263032 0.4560830785E-02 after 1977 steps, step: 0.58186E-02 mylbfgs> Energy and RMS force= -1037.263067 0.9008644276E-02 after 1978 steps, step: 0.18518E-01 mylbfgs> Energy and RMS force= -1037.263118 0.4114457241E-02 after 1979 steps, step: 0.39433E-02 mylbfgs> Energy and RMS force= -1037.263150 0.3718943878E-02 after 1980 steps, step: 0.28122E-02 mylbfgs> Energy and RMS force= -1037.263188 0.4547098214E-02 after 1981 steps, step: 0.63408E-02 mylbfgs> Energy and RMS force= -1037.263220 0.8884902346E-02 after 1982 steps, step: 0.97680E-02 mylbfgs> Energy and RMS force= -1037.263267 0.4228881677E-02 after 1983 steps, step: 0.50558E-02 mylbfgs> Energy and RMS force= -1037.263299 0.3359049486E-02 after 1984 steps, step: 0.46502E-02 mylbfgs> Energy and RMS force= -1037.263330 0.4193591189E-02 after 1985 steps, step: 0.43596E-02 mylbfgs> Energy and RMS force= -1037.263363 0.7417361804E-02 after 1986 steps, step: 0.76308E-02 mylbfgs> Energy and RMS force= -1037.263404 0.4056822484E-02 after 1987 steps, step: 0.45713E-02 mylbfgs> Energy and RMS force= -1037.263433 0.3215567233E-02 after 1988 steps, step: 0.21434E-02 mylbfgs> Energy and RMS force= -1037.263463 0.4237237209E-02 after 1989 steps, step: 0.41970E-02 mylbfgs> Energy and RMS force= -1037.263490 0.5973040450E-02 after 1990 steps, step: 0.45462E-02 mylbfgs> Energy and RMS force= -1037.263519 0.3720908576E-02 after 1991 steps, step: 0.31906E-02 mylbfgs> Energy and RMS force= -1037.263550 0.3162148556E-02 after 1992 steps, step: 0.59368E-02 mylbfgs> Energy and RMS force= -1037.263571 0.4116589429E-02 after 1993 steps, step: 0.27126E-02 mylbfgs> Energy and RMS force= -1037.263602 0.3833748229E-02 after 1994 steps, step: 0.50864E-02 mylbfgs> Energy and RMS force= -1037.263633 0.5493422636E-02 after 1995 steps, step: 0.65323E-02 mylbfgs> Energy and RMS force= -1037.263663 0.3541764463E-02 after 1996 steps, step: 0.48945E-02 mylbfgs> Energy and RMS force= -1037.263683 0.3144096267E-02 after 1997 steps, step: 0.21992E-02 mylbfgs> Energy and RMS force= -1037.263710 0.3613621934E-02 after 1998 steps, step: 0.36575E-02 mylbfgs> Energy and RMS force= -1037.263729 0.5980242118E-02 after 1999 steps, step: 0.46938E-02 mylbfgs> Energy and RMS force= -1037.263751 0.3010694998E-02 after 2000 steps, step: 0.20098E-02 mylbfgs> Energy and RMS force= -1037.263769 0.2649804350E-02 after 2001 steps, step: 0.26051E-02 mylbfgs> Energy and RMS force= -1037.263785 0.3118852617E-02 after 2002 steps, step: 0.27677E-02 mylbfgs> Energy and RMS force= -1037.263802 0.6493323814E-02 after 2003 steps, step: 0.63818E-02 mylbfgs> Energy and RMS force= -1037.263827 0.2831455681E-02 after 2004 steps, step: 0.29479E-02 mylbfgs> Energy and RMS force= -1037.263840 0.2362352797E-02 after 2005 steps, step: 0.22939E-02 mylbfgs> Energy and RMS force= -1037.263857 0.3014687807E-02 after 2006 steps, step: 0.30310E-02 mylbfgs> Energy and RMS force= -1037.263873 0.5270945100E-02 after 2007 steps, step: 0.65380E-02 mylbfgs> Energy and RMS force= -1037.263894 0.3144475048E-02 after 2008 steps, step: 0.29197E-02 mylbfgs> Energy and RMS force= -1037.263914 0.2499504041E-02 after 2009 steps, step: 0.34631E-02 mylbfgs> Energy and RMS force= -1037.263931 0.3354206561E-02 after 2010 steps, step: 0.33672E-02 mylbfgs> Energy and RMS force= -1037.263950 0.4033902449E-02 after 2011 steps, step: 0.49856E-02 mylbfgs> Energy and RMS force= -1037.263972 0.3214368978E-02 after 2012 steps, step: 0.27868E-02 mylbfgs> Energy and RMS force= -1037.263995 0.3073444293E-02 after 2013 steps, step: 0.34456E-02 mylbfgs> Energy and RMS force= -1037.264014 0.4015255809E-02 after 2014 steps, step: 0.22854E-02 mylbfgs> Energy and RMS force= -1037.264034 0.4708493753E-02 after 2015 steps, step: 0.47572E-02 mylbfgs> Energy and RMS force= -1037.264053 0.4386570867E-02 after 2016 steps, step: 0.43665E-02 mylbfgs> Energy and RMS force= -1037.264067 0.2915474801E-02 after 2017 steps, step: 0.31568E-02 mylbfgs> Energy and RMS force= -1037.264078 0.2900823759E-02 after 2018 steps, step: 0.22644E-02 mylbfgs> Energy and RMS force= -1037.264092 0.4490191364E-02 after 2019 steps, step: 0.30839E-02 mylbfgs> Energy and RMS force= -1037.264108 0.2775346808E-02 after 2020 steps, step: 0.29007E-02 mylbfgs> Energy and RMS force= -1037.264123 0.2597594554E-02 after 2021 steps, step: 0.33900E-02 mylbfgs> Energy and RMS force= -1037.264137 0.3005428867E-02 after 2022 steps, step: 0.42344E-02 mylbfgs> Energy and RMS force= -1037.264154 0.4880318373E-02 after 2023 steps, step: 0.70206E-02 mylbfgs> Energy and RMS force= -1037.264169 0.4251585241E-02 after 2024 steps, step: 0.20711E-02 mylbfgs> Energy and RMS force= -1037.264183 0.3100205426E-02 after 2025 steps, step: 0.39364E-02 mylbfgs> Energy and RMS force= -1037.264199 0.3401047246E-02 after 2026 steps, step: 0.35637E-02 mylbfgs> Energy and RMS force= -1037.264214 0.8252978152E-02 after 2027 steps, step: 0.71629E-02 mylbfgs> Energy and RMS force= -1037.264237 0.3952805766E-02 after 2028 steps, step: 0.24507E-02 mylbfgs> Energy and RMS force= -1037.264256 0.3278196336E-02 after 2029 steps, step: 0.28426E-02 mylbfgs> Energy and RMS force= -1037.264272 0.3707434068E-02 after 2030 steps, step: 0.26767E-02 mylbfgs> Energy and RMS force= -1037.264299 0.5762063762E-02 after 2031 steps, step: 0.56135E-02 mylbfgs> Energy and RMS force= -1037.264317 0.6968334051E-02 after 2032 steps, step: 0.78807E-02 mylbfgs> Energy and RMS force= -1037.264337 0.2914030373E-02 after 2033 steps, step: 0.21991E-02 mylbfgs> Energy and RMS force= -1037.264348 0.2944020611E-02 after 2034 steps, step: 0.10593E-02 mylbfgs> Energy and RMS force= -1037.264361 0.4223233615E-02 after 2035 steps, step: 0.17295E-02 mylbfgs> Energy and RMS force= -1037.264378 0.4446680460E-02 after 2036 steps, step: 0.36906E-02 mylbfgs> Energy and RMS force= -1037.264393 0.2708604373E-02 after 2037 steps, step: 0.30371E-02 mylbfgs> Energy and RMS force= -1037.264406 0.2714276737E-02 after 2038 steps, step: 0.28522E-02 mylbfgs> Energy and RMS force= -1037.264418 0.3767466530E-02 after 2039 steps, step: 0.23718E-02 mylbfgs> Energy and RMS force= -1037.264434 0.3889432036E-02 after 2040 steps, step: 0.42780E-02 mylbfgs> Energy and RMS force= -1037.264449 0.2671738026E-02 after 2041 steps, step: 0.14738E-02 mylbfgs> Energy and RMS force= -1037.264463 0.2736709437E-02 after 2042 steps, step: 0.14110E-02 mylbfgs> Energy and RMS force= -1037.264477 0.3192301387E-02 after 2043 steps, step: 0.21907E-02 mylbfgs> Energy and RMS force= -1037.264494 0.4571084656E-02 after 2044 steps, step: 0.44167E-02 mylbfgs> Energy and RMS force= -1037.264506 0.4205111193E-02 after 2045 steps, step: 0.33647E-02 mylbfgs> Energy and RMS force= -1037.264517 0.2853280675E-02 after 2046 steps, step: 0.20451E-02 mylbfgs> Energy and RMS force= -1037.264531 0.2847007868E-02 after 2047 steps, step: 0.24853E-02 mylbfgs> Energy and RMS force= -1037.264546 0.4662573180E-02 after 2048 steps, step: 0.38532E-02 mylbfgs> Energy and RMS force= -1037.264564 0.3886807989E-02 after 2049 steps, step: 0.48892E-02 mylbfgs> Energy and RMS force= -1037.264581 0.2918334241E-02 after 2050 steps, step: 0.27806E-02 mylbfgs> Energy and RMS force= -1037.264602 0.3321104961E-02 after 2051 steps, step: 0.44502E-02 mylbfgs> Energy and RMS force= -1037.264620 0.4208604711E-02 after 2052 steps, step: 0.37474E-02 mylbfgs> Energy and RMS force= -1037.264639 0.3223475696E-02 after 2053 steps, step: 0.35614E-02 mylbfgs> Energy and RMS force= -1037.264657 0.5139866058E-02 after 2054 steps, step: 0.59604E-02 mylbfgs> Energy and RMS force= -1037.264671 0.3934084509E-02 after 2055 steps, step: 0.21342E-02 mylbfgs> Energy and RMS force= -1037.264681 0.3147460148E-02 after 2056 steps, step: 0.10654E-02 mylbfgs> Energy and RMS force= -1037.264704 0.3407892845E-02 after 2057 steps, step: 0.32701E-02 mylbfgs> Energy and RMS force= -1037.264702 0.8990493499E-02 after 2058 steps, step: 0.44192E-02 mylbfgs> Energy and RMS force= -1037.264720 0.2988112584E-02 after 2059 steps, step: 0.83330E-03 mylbfgs> Energy and RMS force= -1037.264727 0.2094674005E-02 after 2060 steps, step: 0.11984E-02 mylbfgs> Energy and RMS force= -1037.264740 0.2842408369E-02 after 2061 steps, step: 0.32399E-02 mylbfgs> Energy and RMS force= -1037.264752 0.3006117506E-02 after 2062 steps, step: 0.28591E-02 mylbfgs> Energy and RMS force= -1037.264765 0.8364032298E-02 after 2063 steps, step: 0.62816E-02 mylbfgs> Energy and RMS force= -1037.264787 0.2764960953E-02 after 2064 steps, step: 0.27987E-02 mylbfgs> Energy and RMS force= -1037.264796 0.2234689589E-02 after 2065 steps, step: 0.13380E-02 mylbfgs> Energy and RMS force= -1037.264812 0.2733780508E-02 after 2066 steps, step: 0.24534E-02 mylbfgs> Energy and RMS force= -1037.264824 0.6774834479E-02 after 2067 steps, step: 0.35212E-02 mylbfgs> Energy and RMS force= -1037.264843 0.3622474697E-02 after 2068 steps, step: 0.29307E-02 mylbfgs> Energy and RMS force= -1037.264862 0.2748674270E-02 after 2069 steps, step: 0.41004E-02 mylbfgs> Energy and RMS force= -1037.264878 0.3283207125E-02 after 2070 steps, step: 0.37832E-02 mylbfgs> Energy and RMS force= -1037.264888 0.8429341861E-02 after 2071 steps, step: 0.67989E-02 mylbfgs> Energy and RMS force= -1037.264911 0.3386285158E-02 after 2072 steps, step: 0.19019E-02 mylbfgs> Energy and RMS force= -1037.264927 0.2819775098E-02 after 2073 steps, step: 0.20106E-02 mylbfgs> Energy and RMS force= -1037.264943 0.3474157086E-02 after 2074 steps, step: 0.34306E-02 mylbfgs> Energy and RMS force= -1037.264968 0.4526225363E-02 after 2075 steps, step: 0.52504E-02 mylbfgs> Energy and RMS force= -1037.264973 0.1031221774E-01 after 2076 steps, step: 0.12604E-01 mylbfgs> Energy and RMS force= -1037.265008 0.2858063731E-02 after 2077 steps, step: 0.28251E-02 mylbfgs> Energy and RMS force= -1037.265016 0.2658278660E-02 after 2078 steps, step: 0.13537E-02 mylbfgs> Energy and RMS force= -1037.265033 0.3629454926E-02 after 2079 steps, step: 0.25171E-02 mylbfgs> Energy and RMS force= -1037.265040 0.8957683964E-02 after 2080 steps, step: 0.50673E-02 mylbfgs> Energy and RMS force= -1037.265062 0.3289973821E-02 after 2081 steps, step: 0.14217E-02 mylbfgs> Energy and RMS force= -1037.265073 0.2537843030E-02 after 2082 steps, step: 0.21819E-02 mylbfgs> Energy and RMS force= -1037.265085 0.3094289763E-02 after 2083 steps, step: 0.28358E-02 mylbfgs> Energy and RMS force= -1037.265105 0.3443877608E-02 after 2084 steps, step: 0.46526E-02 mylbfgs> Energy and RMS force= -1037.265081 0.1528419547E-01 after 2085 steps, step: 0.10370E-01 mylbfgs> Energy and RMS force= -1037.265136 0.2958986566E-02 after 2086 steps, step: 0.18941E-02 mylbfgs> Energy and RMS force= -1037.265143 0.2198019987E-02 after 2087 steps, step: 0.86539E-03 mylbfgs> Energy and RMS force= -1037.265159 0.2896036635E-02 after 2088 steps, step: 0.27361E-02 mylbfgs> Energy and RMS force= -1037.265174 0.4881892624E-02 after 2089 steps, step: 0.34777E-02 mylbfgs> Energy and RMS force= -1037.265192 0.3354977994E-02 after 2090 steps, step: 0.48385E-02 mylbfgs> Energy and RMS force= -1037.265208 0.2581737934E-02 after 2091 steps, step: 0.35585E-02 mylbfgs> Energy and RMS force= -1037.265229 0.3923598092E-02 after 2092 steps, step: 0.52839E-02 mylbfgs> Energy and RMS force= -1037.265239 0.6649794118E-02 after 2093 steps, step: 0.59949E-02 mylbfgs> Energy and RMS force= -1037.265255 0.3330594185E-02 after 2094 steps, step: 0.13673E-02 mylbfgs> Energy and RMS force= -1037.265271 0.2739820485E-02 after 2095 steps, step: 0.33801E-02 mylbfgs> Energy and RMS force= -1037.265282 0.3201049222E-02 after 2096 steps, step: 0.37179E-02 mylbfgs> Energy and RMS force= -1037.265300 0.5372342761E-02 after 2097 steps, step: 0.72791E-02 mylbfgs> Energy and RMS force= -1037.265315 0.4880193775E-02 after 2098 steps, step: 0.91786E-02 mylbfgs> Energy and RMS force= -1037.265327 0.2439811766E-02 after 2099 steps, step: 0.21007E-02 mylbfgs> Energy and RMS force= -1037.265337 0.2595210891E-02 after 2100 steps, step: 0.17625E-02 mylbfgs> Energy and RMS force= -1037.265347 0.3292234098E-02 after 2101 steps, step: 0.21489E-02 mylbfgs> Energy and RMS force= -1037.265360 0.5616015442E-02 after 2102 steps, step: 0.63169E-02 mylbfgs> Energy and RMS force= -1037.265374 0.2788673464E-02 after 2103 steps, step: 0.31150E-02 mylbfgs> Energy and RMS force= -1037.265383 0.2631678061E-02 after 2104 steps, step: 0.22538E-02 mylbfgs> Energy and RMS force= -1037.265393 0.3478209917E-02 after 2105 steps, step: 0.36812E-02 mylbfgs> Energy and RMS force= -1037.265403 0.5451398760E-02 after 2106 steps, step: 0.50610E-02 mylbfgs> Energy and RMS force= -1037.265415 0.2910569596E-02 after 2107 steps, step: 0.21840E-02 mylbfgs> Energy and RMS force= -1037.265427 0.2519027799E-02 after 2108 steps, step: 0.29191E-02 mylbfgs> Energy and RMS force= -1037.265434 0.2823903169E-02 after 2109 steps, step: 0.21493E-02 mylbfgs> Energy and RMS force= -1037.265444 0.6883986599E-02 after 2110 steps, step: 0.63455E-02 mylbfgs> Energy and RMS force= -1037.265460 0.2601147701E-02 after 2111 steps, step: 0.18575E-02 mylbfgs> Energy and RMS force= -1037.265467 0.2230697426E-02 after 2112 steps, step: 0.69945E-03 mylbfgs> Energy and RMS force= -1037.265479 0.2943851278E-02 after 2113 steps, step: 0.18208E-02 mylbfgs> Energy and RMS force= -1037.265484 0.6592653023E-02 after 2114 steps, step: 0.28266E-02 mylbfgs> Energy and RMS force= -1037.265496 0.3014607552E-02 after 2115 steps, step: 0.15875E-02 mylbfgs> Energy and RMS force= -1037.265505 0.2251079169E-02 after 2116 steps, step: 0.17391E-02 mylbfgs> Energy and RMS force= -1037.265513 0.2811211426E-02 after 2117 steps, step: 0.18432E-02 mylbfgs> Energy and RMS force= -1037.265527 0.3130116046E-02 after 2118 steps, step: 0.26795E-02 mylbfgs> Energy and RMS force= -1037.265515 0.1298675870E-01 after 2119 steps, step: 0.60858E-02 mylbfgs> Energy and RMS force= -1037.265550 0.2798508342E-02 after 2120 steps, step: 0.11276E-02 mylbfgs> Energy and RMS force= -1037.265555 0.1828783685E-02 after 2121 steps, step: 0.52933E-03 mylbfgs> Energy and RMS force= -1037.265565 0.2415592967E-02 after 2122 steps, step: 0.17967E-02 mylbfgs> Energy and RMS force= -1037.265576 0.2681538534E-02 after 2123 steps, step: 0.23998E-02 mylbfgs> Energy and RMS force= -1037.265600 0.4738682528E-02 after 2124 steps, step: 0.60762E-02 mylbfgs> Energy and RMS force= -1037.265599 0.9215978057E-02 after 2125 steps, step: 0.97806E-02 mylbfgs> Energy and RMS force= -1037.265626 0.2256005104E-02 after 2126 steps, step: 0.29104E-02 mylbfgs> Energy and RMS force= -1037.265632 0.2014261782E-02 after 2127 steps, step: 0.76118E-03 mylbfgs> Energy and RMS force= -1037.265644 0.2692065769E-02 after 2128 steps, step: 0.24757E-02 mylbfgs> Energy and RMS force= -1037.265652 0.7407707896E-02 after 2129 steps, step: 0.46416E-02 mylbfgs> Energy and RMS force= -1037.265669 0.2973641027E-02 after 2130 steps, step: 0.29090E-02 mylbfgs> Energy and RMS force= -1037.265678 0.2187760917E-02 after 2131 steps, step: 0.23290E-02 mylbfgs> Energy and RMS force= -1037.265687 0.2356691539E-02 after 2132 steps, step: 0.27969E-02 mylbfgs> Energy and RMS force= -1037.265698 0.3373342695E-02 after 2133 steps, step: 0.31497E-02 mylbfgs> Energy and RMS force= -1037.265709 0.3951229019E-02 after 2134 steps, step: 0.49121E-02 mylbfgs> Energy and RMS force= -1037.265718 0.2056271234E-02 after 2135 steps, step: 0.94633E-03 mylbfgs> Energy and RMS force= -1037.265724 0.2124182755E-02 after 2136 steps, step: 0.14504E-02 mylbfgs> Energy and RMS force= -1037.265730 0.2915052540E-02 after 2137 steps, step: 0.12168E-02 mylbfgs> Energy and RMS force= -1037.265740 0.2544699444E-02 after 2138 steps, step: 0.24866E-02 mylbfgs> Energy and RMS force= -1037.265749 0.2868448791E-02 after 2139 steps, step: 0.29135E-02 mylbfgs> Energy and RMS force= -1037.265756 0.2708857542E-02 after 2140 steps, step: 0.33848E-02 mylbfgs> Energy and RMS force= -1037.265763 0.2154546261E-02 after 2141 steps, step: 0.12819E-02 mylbfgs> Energy and RMS force= -1037.265772 0.2453459717E-02 after 2142 steps, step: 0.16896E-02 mylbfgs> Energy and RMS force= -1037.265776 0.4840309995E-02 after 2143 steps, step: 0.21288E-02 mylbfgs> Energy and RMS force= -1037.265783 0.2190581164E-02 after 2144 steps, step: 0.89249E-03 mylbfgs> Energy and RMS force= -1037.265789 0.1860933525E-02 after 2145 steps, step: 0.20477E-02 mylbfgs> Energy and RMS force= -1037.265794 0.2345437959E-02 after 2146 steps, step: 0.22905E-02 mylbfgs> Energy and RMS force= -1037.265803 0.2520759898E-02 after 2147 steps, step: 0.36298E-02 mylbfgs> Energy and RMS force= -1037.265785 0.1139503304E-01 after 2148 steps, step: 0.79860E-02 mylbfgs> Energy and RMS force= -1037.265814 0.1954482013E-02 after 2149 steps, step: 0.34913E-02 mylbfgs> Energy and RMS force= -1037.265817 0.1513143009E-02 after 2150 steps, step: 0.55397E-03 mylbfgs> Energy and RMS force= -1037.265825 0.2190405540E-02 after 2151 steps, step: 0.18011E-02 mylbfgs> Energy and RMS force= -1037.265833 0.2386947909E-02 after 2152 steps, step: 0.21762E-02 mylbfgs> Energy and RMS force= -1037.265833 0.9018262852E-02 after 2153 steps, step: 0.63640E-02 mylbfgs> Energy and RMS force= -1037.265853 0.2215411642E-02 after 2154 steps, step: 0.23743E-02 mylbfgs> Energy and RMS force= -1037.265858 0.1578963391E-02 after 2155 steps, step: 0.94262E-03 mylbfgs> Energy and RMS force= -1037.265866 0.2130373002E-02 after 2156 steps, step: 0.28120E-02 mylbfgs> Energy and RMS force= -1037.265871 0.5050164724E-02 after 2157 steps, step: 0.31360E-02 mylbfgs> Energy and RMS force= -1037.265879 0.2423257290E-02 after 2158 steps, step: 0.15632E-02 mylbfgs> Energy and RMS force= -1037.265887 0.1822679806E-02 after 2159 steps, step: 0.20849E-02 mylbfgs> Energy and RMS force= -1037.265892 0.2170975472E-02 after 2160 steps, step: 0.19359E-02 mylbfgs> Energy and RMS force= -1037.265900 0.3419047362E-02 after 2161 steps, step: 0.32801E-02 mylbfgs> Energy and RMS force= -1037.265908 0.2429620085E-02 after 2162 steps, step: 0.40926E-02 mylbfgs> Energy and RMS force= -1037.265914 0.1625551695E-02 after 2163 steps, step: 0.74155E-03 mylbfgs> Energy and RMS force= -1037.265920 0.2250816618E-02 after 2164 steps, step: 0.17497E-02 mylbfgs> Energy and RMS force= -1037.265925 0.3433808800E-02 after 2165 steps, step: 0.24875E-02 mylbfgs> Energy and RMS force= -1037.265931 0.2261726864E-02 after 2166 steps, step: 0.18074E-02 mylbfgs> Energy and RMS force= -1037.265940 0.1828560054E-02 after 2167 steps, step: 0.41830E-02 mylbfgs> Energy and RMS force= -1037.265944 0.2486072382E-02 after 2168 steps, step: 0.23399E-02 mylbfgs> Energy and RMS force= -1037.265952 0.2410094899E-02 after 2169 steps, step: 0.37294E-02 mylbfgs> Energy and RMS force= -1037.265960 0.3114746126E-02 after 2170 steps, step: 0.39760E-02 mylbfgs> Energy and RMS force= -1037.265967 0.2346687651E-02 after 2171 steps, step: 0.25986E-02 mylbfgs> Energy and RMS force= -1037.265971 0.1765183750E-02 after 2172 steps, step: 0.92264E-03 mylbfgs> Energy and RMS force= -1037.265977 0.1776798233E-02 after 2173 steps, step: 0.13910E-02 mylbfgs> Energy and RMS force= -1037.265984 0.2172102285E-02 after 2174 steps, step: 0.32824E-02 mylbfgs> Energy and RMS force= -1037.265989 0.3810553973E-02 after 2175 steps, step: 0.64144E-02 mylbfgs> Energy and RMS force= -1037.265996 0.1969228455E-02 after 2176 steps, step: 0.14305E-02 mylbfgs> Energy and RMS force= -1037.265999 0.1547564392E-02 after 2177 steps, step: 0.64135E-03 mylbfgs> Energy and RMS force= -1037.266004 0.1810640936E-02 after 2178 steps, step: 0.16821E-02 mylbfgs> Energy and RMS force= -1037.266011 0.4072277371E-02 after 2179 steps, step: 0.42725E-02 mylbfgs> Energy and RMS force= -1037.266018 0.2384830568E-02 after 2180 steps, step: 0.23541E-02 mylbfgs> Energy and RMS force= -1037.266024 0.1587189569E-02 after 2181 steps, step: 0.16097E-02 mylbfgs> Energy and RMS force= -1037.266029 0.1852049442E-02 after 2182 steps, step: 0.22209E-02 mylbfgs> Energy and RMS force= -1037.266035 0.3882876050E-02 after 2183 steps, step: 0.36483E-02 mylbfgs> Energy and RMS force= -1037.266042 0.2117886559E-02 after 2184 steps, step: 0.25078E-02 mylbfgs> Energy and RMS force= -1037.266047 0.1549948156E-02 after 2185 steps, step: 0.20060E-02 mylbfgs> Energy and RMS force= -1037.266051 0.1823823572E-02 after 2186 steps, step: 0.18163E-02 mylbfgs> Energy and RMS force= -1037.266054 0.4730410711E-02 after 2187 steps, step: 0.33696E-02 mylbfgs> Energy and RMS force= -1037.266061 0.1928172456E-02 after 2188 steps, step: 0.85780E-03 mylbfgs> Energy and RMS force= -1037.266065 0.1603396614E-02 after 2189 steps, step: 0.93826E-03 mylbfgs> Energy and RMS force= -1037.266070 0.1833030188E-02 after 2190 steps, step: 0.16983E-02 mylbfgs> Energy and RMS force= -1037.266077 0.2147748926E-02 after 2191 steps, step: 0.29223E-02 mylbfgs> Energy and RMS force= -1037.266072 0.7479844048E-02 after 2192 steps, step: 0.73090E-02 mylbfgs> Energy and RMS force= -1037.266087 0.1579492431E-02 after 2193 steps, step: 0.17750E-02 mylbfgs> Energy and RMS force= -1037.266089 0.1344293832E-02 after 2194 steps, step: 0.32621E-03 mylbfgs> Energy and RMS force= -1037.266094 0.1732720247E-02 after 2195 steps, step: 0.17196E-02 mylbfgs> Energy and RMS force= -1037.266100 0.2762597313E-02 after 2196 steps, step: 0.24822E-02 mylbfgs> Energy and RMS force= -1037.266106 0.2446504023E-02 after 2197 steps, step: 0.44481E-02 mylbfgs> Energy and RMS force= -1037.266111 0.1591216032E-02 after 2198 steps, step: 0.11831E-02 mylbfgs> Energy and RMS force= -1037.266116 0.2028349103E-02 after 2199 steps, step: 0.16951E-02 mylbfgs> Energy and RMS force= -1037.266121 0.2875854200E-02 after 2200 steps, step: 0.16968E-02 mylbfgs> Energy and RMS force= -1037.266126 0.2042807144E-02 after 2201 steps, step: 0.19374E-02 mylbfgs> Energy and RMS force= -1037.266133 0.2097155016E-02 after 2202 steps, step: 0.29804E-02 mylbfgs> Energy and RMS force= -1037.266137 0.2653424577E-02 after 2203 steps, step: 0.25166E-02 mylbfgs> Energy and RMS force= -1037.266140 0.1667088778E-02 after 2204 steps, step: 0.41115E-03 mylbfgs> Energy and RMS force= -1037.266145 0.1274323453E-02 after 2205 steps, step: 0.14069E-02 mylbfgs> Energy and RMS force= -1037.266148 0.1414926269E-02 after 2206 steps, step: 0.13526E-02 mylbfgs> Energy and RMS force= -1037.266150 0.3322990719E-02 after 2207 steps, step: 0.29461E-02 mylbfgs> Energy and RMS force= -1037.266154 0.1430829637E-02 after 2208 steps, step: 0.97988E-03 mylbfgs> Energy and RMS force= -1037.266156 0.1247520355E-02 after 2209 steps, step: 0.67403E-03 mylbfgs> Energy and RMS force= -1037.266159 0.1464762341E-02 after 2210 steps, step: 0.14785E-02 mylbfgs> Energy and RMS force= -1037.266161 0.3540780298E-02 after 2211 steps, step: 0.23865E-02 mylbfgs> Energy and RMS force= -1037.266165 0.1625947949E-02 after 2212 steps, step: 0.79349E-03 mylbfgs> Energy and RMS force= -1037.266168 0.1226887382E-02 after 2213 steps, step: 0.11101E-02 mylbfgs> Energy and RMS force= -1037.266171 0.1471126561E-02 after 2214 steps, step: 0.12693E-02 mylbfgs> Energy and RMS force= -1037.266175 0.1759496800E-02 after 2215 steps, step: 0.20521E-02 mylbfgs> Energy and RMS force= -1037.266176 0.4554137768E-02 after 2216 steps, step: 0.43071E-02 mylbfgs> Energy and RMS force= -1037.266183 0.1320505327E-02 after 2217 steps, step: 0.89040E-03 mylbfgs> Energy and RMS force= -1037.266185 0.1233050030E-02 after 2218 steps, step: 0.69614E-03 mylbfgs> Energy and RMS force= -1037.266188 0.1762308825E-02 after 2219 steps, step: 0.20350E-02 mylbfgs> Energy and RMS force= -1037.266191 0.3778044666E-02 after 2220 steps, step: 0.36323E-02 mylbfgs> Energy and RMS force= -1037.266196 0.1737096178E-02 after 2221 steps, step: 0.16165E-02 mylbfgs> Energy and RMS force= -1037.266200 0.1365591318E-02 after 2222 steps, step: 0.18543E-02 mylbfgs> Energy and RMS force= -1037.266203 0.1667793042E-02 after 2223 steps, step: 0.17642E-02 mylbfgs> Energy and RMS force= -1037.266207 0.2760565991E-02 after 2224 steps, step: 0.26155E-02 mylbfgs> Energy and RMS force= -1037.266212 0.2182313185E-02 after 2225 steps, step: 0.28632E-02 mylbfgs> Energy and RMS force= -1037.266215 0.1304270228E-02 after 2226 steps, step: 0.56974E-03 mylbfgs> Energy and RMS force= -1037.266219 0.1489085307E-02 after 2227 steps, step: 0.85005E-03 mylbfgs> Energy and RMS force= -1037.266222 0.1995693201E-02 after 2228 steps, step: 0.85629E-03 mylbfgs> Energy and RMS force= -1037.266226 0.1499198428E-02 after 2229 steps, step: 0.19079E-02 mylbfgs> Energy and RMS force= -1037.266229 0.1626522571E-02 after 2230 steps, step: 0.18781E-02 mylbfgs> Energy and RMS force= -1037.266232 0.1787767624E-02 after 2231 steps, step: 0.18856E-02 mylbfgs> Energy and RMS force= -1037.266234 0.1388512113E-02 after 2232 steps, step: 0.45908E-03 mylbfgs> Energy and RMS force= -1037.266237 0.1245339790E-02 after 2233 steps, step: 0.75413E-03 mylbfgs> Energy and RMS force= -1037.266239 0.2006681073E-02 after 2234 steps, step: 0.11568E-02 mylbfgs> Energy and RMS force= -1037.266241 0.1237790977E-02 after 2235 steps, step: 0.81422E-03 mylbfgs> Energy and RMS force= -1037.266243 0.1133847868E-02 after 2236 steps, step: 0.83839E-03 mylbfgs> Energy and RMS force= -1037.266245 0.1259151274E-02 after 2237 steps, step: 0.12777E-02 mylbfgs> Energy and RMS force= -1037.266246 0.2446236662E-02 after 2238 steps, step: 0.15428E-02 mylbfgs> Energy and RMS force= -1037.266248 0.1274073376E-02 after 2239 steps, step: 0.49515E-03 mylbfgs> Energy and RMS force= -1037.266250 0.1086996601E-02 after 2240 steps, step: 0.74909E-03 mylbfgs> Energy and RMS force= -1037.266252 0.1348760142E-02 after 2241 steps, step: 0.85156E-03 mylbfgs> Energy and RMS force= -1037.266254 0.2774069092E-02 after 2242 steps, step: 0.17023E-02 mylbfgs> Energy and RMS force= -1037.266257 0.1383300954E-02 after 2243 steps, step: 0.11709E-02 mylbfgs> Energy and RMS force= -1037.266260 0.1182778002E-02 after 2244 steps, step: 0.12150E-02 mylbfgs> Energy and RMS force= -1037.266262 0.1451376029E-02 after 2245 steps, step: 0.16163E-02 mylbfgs> Energy and RMS force= -1037.266265 0.2944655293E-02 after 2246 steps, step: 0.24659E-02 mylbfgs> Energy and RMS force= -1037.266268 0.1391750325E-02 after 2247 steps, step: 0.14645E-02 mylbfgs> Energy and RMS force= -1037.266270 0.1106268735E-02 after 2248 steps, step: 0.99905E-03 mylbfgs> Energy and RMS force= -1037.266272 0.1316414221E-02 after 2249 steps, step: 0.11808E-02 mylbfgs> Energy and RMS force= -1037.266275 0.1929227961E-02 after 2250 steps, step: 0.19714E-02 mylbfgs> Energy and RMS force= -1037.266278 0.1522641024E-02 after 2251 steps, step: 0.25880E-02 mylbfgs> Energy and RMS force= -1037.266280 0.1185044256E-02 after 2252 steps, step: 0.74735E-03 mylbfgs> Energy and RMS force= -1037.266283 0.1346948195E-02 after 2253 steps, step: 0.94487E-03 mylbfgs> Energy and RMS force= -1037.266284 0.1434941559E-02 after 2254 steps, step: 0.79021E-03 mylbfgs> Energy and RMS force= -1037.266287 0.1165797215E-02 after 2255 steps, step: 0.13458E-02 mylbfgs> Energy and RMS force= -1037.266288 0.1921305609E-02 after 2256 steps, step: 0.14962E-02 mylbfgs> Energy and RMS force= -1037.266290 0.1047335215E-02 after 2257 steps, step: 0.19162E-03 mylbfgs> Energy and RMS force= -1037.266291 0.9788120515E-03 after 2258 steps, step: 0.35666E-03 mylbfgs> Energy and RMS force= -1037.266292 0.1126647969E-02 after 2259 steps, step: 0.54999E-03 mylbfgs> Energy and RMS force= -1037.266294 0.1520223543E-02 after 2260 steps, step: 0.88571E-03 mylbfgs> Energy and RMS force= -1037.266296 0.1281745741E-02 after 2261 steps, step: 0.15313E-02 mylbfgs> Energy and RMS force= -1037.266298 0.8741652503E-03 after 2262 steps, step: 0.40895E-03 mylbfgs> Energy and RMS force= -1037.266300 0.1116511239E-02 after 2263 steps, step: 0.66848E-03 mylbfgs> Energy and RMS force= -1037.266301 0.1675398678E-02 after 2264 steps, step: 0.64184E-03 mylbfgs> Energy and RMS force= -1037.266303 0.1122707969E-02 after 2265 steps, step: 0.59182E-03 mylbfgs> Energy and RMS force= -1037.266305 0.1037254684E-02 after 2266 steps, step: 0.13016E-02 mylbfgs> Energy and RMS force= -1037.266307 0.1454288577E-02 after 2267 steps, step: 0.98635E-03 mylbfgs> Energy and RMS force= -1037.266308 0.1150677803E-02 after 2268 steps, step: 0.66769E-03 mylbfgs> Energy and RMS force= -1037.266310 0.1375310945E-02 after 2269 steps, step: 0.12677E-02 mylbfgs> Energy and RMS force= -1037.266312 0.1246268748E-02 after 2270 steps, step: 0.66015E-03 mylbfgs> Energy and RMS force= -1037.266313 0.1156992811E-02 after 2271 steps, step: 0.34728E-03 mylbfgs> Energy and RMS force= -1037.266317 0.1668427287E-02 after 2272 steps, step: 0.17209E-02 mylbfgs> Energy and RMS force= -1037.266317 0.2925182760E-02 after 2273 steps, step: 0.18237E-02 mylbfgs> Energy and RMS force= -1037.266320 0.1028743848E-02 after 2274 steps, step: 0.40815E-03 mylbfgs> Energy and RMS force= -1037.266321 0.8368842706E-03 after 2275 steps, step: 0.66078E-03 mylbfgs> Energy and RMS force= -1037.266324 0.1182510721E-02 after 2276 steps, step: 0.14898E-02 mylbfgs> Energy and RMS force= -1037.266326 0.1286304536E-02 after 2277 steps, step: 0.17334E-02 mylbfgs> Energy and RMS force= -1037.266328 0.3611832119E-02 after 2278 steps, step: 0.31805E-02 mylbfgs> Energy and RMS force= -1037.266333 0.1103547854E-02 after 2279 steps, step: 0.12869E-02 mylbfgs> Energy and RMS force= -1037.266335 0.8186404840E-03 after 2280 steps, step: 0.75693E-03 mylbfgs> Energy and RMS force= -1037.266337 0.1213773969E-02 after 2281 steps, step: 0.13464E-02 mylbfgs> Energy and RMS force= -1037.266338 0.2552005472E-02 after 2282 steps, step: 0.16303E-02 mylbfgs> Energy and RMS force= -1037.266340 0.1240160619E-02 after 2283 steps, step: 0.38524E-03 mylbfgs> Energy and RMS force= -1037.266343 0.9232326930E-03 after 2284 steps, step: 0.10250E-02 mylbfgs> Energy and RMS force= -1037.266344 0.1139141844E-02 after 2285 steps, step: 0.11028E-02 mylbfgs> Energy and RMS force= -1037.266348 0.1327665781E-02 after 2286 steps, step: 0.19288E-02 mylbfgs> Energy and RMS force= -1037.266342 0.6353059871E-02 after 2287 steps, step: 0.50049E-02 mylbfgs> Energy and RMS force= -1037.266352 0.1074143886E-02 after 2288 steps, step: 0.14359E-02 mylbfgs> Energy and RMS force= -1037.266354 0.8598665623E-03 after 2289 steps, step: 0.27738E-03 mylbfgs> Energy and RMS force= -1037.266357 0.1148694793E-02 after 2290 steps, step: 0.15284E-02 mylbfgs> Energy and RMS force= -1037.266359 0.2592773944E-02 after 2291 steps, step: 0.21615E-02 mylbfgs> Energy and RMS force= -1037.266362 0.1380427262E-02 after 2292 steps, step: 0.15070E-02 mylbfgs> Energy and RMS force= -1037.266365 0.1008859470E-02 after 2293 steps, step: 0.17276E-02 mylbfgs> Energy and RMS force= -1037.266367 0.1213010143E-02 after 2294 steps, step: 0.12985E-02 mylbfgs> Energy and RMS force= -1037.266368 0.2634417195E-02 after 2295 steps, step: 0.22421E-02 mylbfgs> Energy and RMS force= -1037.266371 0.1167344314E-02 after 2296 steps, step: 0.36135E-03 mylbfgs> Energy and RMS force= -1037.266373 0.1007471739E-02 after 2297 steps, step: 0.53977E-03 mylbfgs> Energy and RMS force= -1037.266375 0.1261513163E-02 after 2298 steps, step: 0.10367E-02 mylbfgs> Energy and RMS force= -1037.266377 0.2458203295E-02 after 2299 steps, step: 0.17946E-02 mylbfgs> Energy and RMS force= -1037.266380 0.1303205161E-02 after 2300 steps, step: 0.14699E-02 mylbfgs> Energy and RMS force= -1037.266382 0.9952439295E-03 after 2301 steps, step: 0.12981E-02 mylbfgs> Energy and RMS force= -1037.266384 0.1289552874E-02 after 2302 steps, step: 0.11689E-02 mylbfgs> Energy and RMS force= -1037.266386 0.2273629326E-02 after 2303 steps, step: 0.19698E-02 mylbfgs> Energy and RMS force= -1037.266388 0.1215694598E-02 after 2304 steps, step: 0.69007E-03 mylbfgs> Energy and RMS force= -1037.266390 0.1017848830E-02 after 2305 steps, step: 0.11786E-02 mylbfgs> Energy and RMS force= -1037.266392 0.1145186277E-02 after 2306 steps, step: 0.94715E-03 mylbfgs> Energy and RMS force= -1037.266394 0.2585002214E-02 after 2307 steps, step: 0.19525E-02 mylbfgs> Energy and RMS force= -1037.266396 0.1123907724E-02 after 2308 steps, step: 0.80492E-03 mylbfgs> Energy and RMS force= -1037.266398 0.9625735842E-03 after 2309 steps, step: 0.92442E-03 mylbfgs> Energy and RMS force= -1037.266399 0.1091984824E-02 after 2310 steps, step: 0.12367E-02 mylbfgs> Energy and RMS force= -1037.266402 0.1385135264E-02 after 2311 steps, step: 0.14962E-02 mylbfgs> Energy and RMS force= -1037.266402 0.2848507089E-02 after 2312 steps, step: 0.30132E-02 mylbfgs> Energy and RMS force= -1037.266405 0.8200105026E-03 after 2313 steps, step: 0.10702E-02 mylbfgs> Energy and RMS force= -1037.266406 0.7587607379E-03 after 2314 steps, step: 0.62339E-03 mylbfgs> Energy and RMS force= -1037.266408 0.1020031087E-02 after 2315 steps, step: 0.11210E-02 mylbfgs> Energy and RMS force= -1037.266409 0.2109577496E-02 after 2316 steps, step: 0.14155E-02 mylbfgs> Energy and RMS force= -1037.266410 0.9563983149E-03 after 2317 steps, step: 0.75057E-03 mylbfgs> Energy and RMS force= -1037.266412 0.8215331944E-03 after 2318 steps, step: 0.97640E-03 mylbfgs> Energy and RMS force= -1037.266413 0.1002269206E-02 after 2319 steps, step: 0.97730E-03 mylbfgs> Energy and RMS force= -1037.266415 0.1257613342E-02 after 2320 steps, step: 0.13081E-02 mylbfgs> Energy and RMS force= -1037.266413 0.4667180787E-02 after 2321 steps, step: 0.28652E-02 mylbfgs> Energy and RMS force= -1037.266419 0.9783272719E-03 after 2322 steps, step: 0.98859E-03 mylbfgs> Energy and RMS force= -1037.266420 0.7725923085E-03 after 2323 steps, step: 0.47571E-03 mylbfgs> Energy and RMS force= -1037.266422 0.1042533944E-02 after 2324 steps, step: 0.12607E-02 mylbfgs> Energy and RMS force= -1037.266424 0.1185884570E-02 after 2325 steps, step: 0.13889E-02 mylbfgs> Energy and RMS force= -1037.266422 0.4417533530E-02 after 2326 steps, step: 0.42805E-02 mylbfgs> Energy and RMS force= -1037.266428 0.9112322066E-03 after 2327 steps, step: 0.11095E-02 mylbfgs> Energy and RMS force= -1037.266429 0.6942564783E-03 after 2328 steps, step: 0.58833E-03 mylbfgs> Energy and RMS force= -1037.266430 0.9663079218E-03 after 2329 steps, step: 0.16269E-02 mylbfgs> Energy and RMS force= -1037.266432 0.1334028445E-02 after 2330 steps, step: 0.13770E-02 mylbfgs> Energy and RMS force= -1037.266434 0.1896916156E-02 after 2331 steps, step: 0.28694E-02 mylbfgs> Energy and RMS force= -1037.266436 0.8264075076E-03 after 2332 steps, step: 0.86133E-03 mylbfgs> Energy and RMS force= -1037.266437 0.8814437933E-03 after 2333 steps, step: 0.11043E-02 mylbfgs> Energy and RMS force= -1037.266438 0.1009768171E-02 after 2334 steps, step: 0.11188E-02 mylbfgs> Energy and RMS force= -1037.266439 0.2611999932E-02 after 2335 steps, step: 0.19423E-02 mylbfgs> Energy and RMS force= -1037.266441 0.8430116734E-03 after 2336 steps, step: 0.56071E-03 mylbfgs> Energy and RMS force= -1037.266442 0.6181625080E-03 after 2337 steps, step: 0.73039E-03 mylbfgs> Energy and RMS force= -1037.266443 0.8375277863E-03 after 2338 steps, step: 0.96731E-03 mylbfgs> Energy and RMS force= -1037.266444 0.1197727682E-02 after 2339 steps, step: 0.12313E-02 mylbfgs> Energy and RMS force= -1037.266445 0.1044087009E-02 after 2340 steps, step: 0.18077E-02 mylbfgs> Energy and RMS force= -1037.266446 0.7013747785E-03 after 2341 steps, step: 0.12644E-02 mylbfgs> Energy and RMS force= -1037.266448 0.9446847918E-03 after 2342 steps, step: 0.17537E-02 mylbfgs> Energy and RMS force= -1037.266449 0.1302613849E-02 after 2343 steps, step: 0.12228E-02 mylbfgs> Energy and RMS force= -1037.266450 0.9623226621E-03 after 2344 steps, step: 0.12750E-02 mylbfgs> Energy and RMS force= -1037.266452 0.1065538481E-02 after 2345 steps, step: 0.17211E-02 mylbfgs> Energy and RMS force= -1037.266453 0.1086352524E-02 after 2346 steps, step: 0.11125E-02 mylbfgs> Energy and RMS force= -1037.266453 0.9185610938E-03 after 2347 steps, step: 0.24235E-03 mylbfgs> Energy and RMS force= -1037.266455 0.1037464692E-02 after 2348 steps, step: 0.84222E-03 mylbfgs> Energy and RMS force= -1037.266456 0.1364339777E-02 after 2349 steps, step: 0.10305E-02 mylbfgs> Energy and RMS force= -1037.266457 0.9005041436E-03 after 2350 steps, step: 0.72179E-03 mylbfgs> Energy and RMS force= -1037.266459 0.7147859551E-03 after 2351 steps, step: 0.15129E-02 mylbfgs> Energy and RMS force= -1037.266460 0.8050265789E-03 after 2352 steps, step: 0.73515E-03 mylbfgs> Energy and RMS force= -1037.266460 0.2145831862E-02 after 2353 steps, step: 0.16039E-02 mylbfgs> Energy and RMS force= -1037.266462 0.7397040628E-03 after 2354 steps, step: 0.89747E-03 mylbfgs> Energy and RMS force= -1037.266463 0.6192972223E-03 after 2355 steps, step: 0.58121E-03 mylbfgs> Energy and RMS force= -1037.266464 0.7719977046E-03 after 2356 steps, step: 0.88503E-03 mylbfgs> Energy and RMS force= -1037.266465 0.1573172705E-02 after 2357 steps, step: 0.12678E-02 mylbfgs> Energy and RMS force= -1037.266466 0.8288481845E-03 after 2358 steps, step: 0.49885E-03 mylbfgs> Energy and RMS force= -1037.266467 0.6289703847E-03 after 2359 steps, step: 0.77854E-03 mylbfgs> Energy and RMS force= -1037.266468 0.8305510145E-03 after 2360 steps, step: 0.86845E-03 mylbfgs> Energy and RMS force= -1037.266469 0.1342834248E-02 after 2361 steps, step: 0.16836E-02 mylbfgs> Energy and RMS force= -1037.266470 0.7609033557E-03 after 2362 steps, step: 0.11139E-02 mylbfgs> Energy and RMS force= -1037.266472 0.7183212143E-03 after 2363 steps, step: 0.15240E-02 mylbfgs> Energy and RMS force= -1037.266473 0.8848325381E-03 after 2364 steps, step: 0.12573E-02 mylbfgs> Energy and RMS force= -1037.266474 0.1482110229E-02 after 2365 steps, step: 0.24230E-02 mylbfgs> Energy and RMS force= -1037.266475 0.7122702558E-03 after 2366 steps, step: 0.53090E-03 mylbfgs> Energy and RMS force= -1037.266476 0.7042067273E-03 after 2367 steps, step: 0.57886E-03 mylbfgs> Energy and RMS force= -1037.266477 0.8134136619E-03 after 2368 steps, step: 0.95523E-03 mylbfgs> Energy and RMS force= -1037.266477 0.2089641977E-02 after 2369 steps, step: 0.25784E-02 mylbfgs> Energy and RMS force= -1037.266479 0.7646293361E-03 after 2370 steps, step: 0.83019E-03 mylbfgs> Energy and RMS force= -1037.266480 0.5913854911E-03 after 2371 steps, step: 0.72597E-03 mylbfgs> Energy and RMS force= -1037.266481 0.7437074910E-03 after 2372 steps, step: 0.11855E-02 mylbfgs> Energy and RMS force= -1037.266482 0.9425605257E-03 after 2373 steps, step: 0.14533E-02 mylbfgs> Energy and RMS force= -1037.266483 0.1705231215E-02 after 2374 steps, step: 0.31300E-02 mylbfgs> Energy and RMS force= -1037.266484 0.6173887031E-03 after 2375 steps, step: 0.69963E-03 mylbfgs> Energy and RMS force= -1037.266485 0.6301612549E-03 after 2376 steps, step: 0.33931E-03 mylbfgs> Energy and RMS force= -1037.266486 0.7525998915E-03 after 2377 steps, step: 0.62582E-03 mylbfgs> Energy and RMS force= -1037.266486 0.1658298801E-02 after 2378 steps, step: 0.18372E-02 mylbfgs> Energy and RMS force= -1037.266487 0.6471158874E-03 after 2379 steps, step: 0.13245E-02 mylbfgs> Energy and RMS force= -1037.266488 0.4953547069E-03 after 2380 steps, step: 0.86610E-03 mylbfgs> Energy and RMS force= -1037.266489 0.6469448340E-03 after 2381 steps, step: 0.12976E-02 mylbfgs> Energy and RMS force= -1037.266489 0.1130163554E-02 after 2382 steps, step: 0.14329E-02 mylbfgs> Energy and RMS force= -1037.266490 0.6991987301E-03 after 2383 steps, step: 0.72540E-03 mylbfgs> Energy and RMS force= -1037.266491 0.5545666989E-03 after 2384 steps, step: 0.63836E-03 mylbfgs> Energy and RMS force= -1037.266492 0.7535962736E-03 after 2385 steps, step: 0.44974E-03 mylbfgs> Energy and RMS force= -1037.266493 0.9789343402E-03 after 2386 steps, step: 0.97270E-03 mylbfgs> Energy and RMS force= -1037.266493 0.7044575570E-03 after 2387 steps, step: 0.89880E-03 mylbfgs> Energy and RMS force= -1037.266495 0.6902699028E-03 after 2388 steps, step: 0.14405E-02 mylbfgs> Energy and RMS force= -1037.266495 0.9210823438E-03 after 2389 steps, step: 0.13478E-02 mylbfgs> Energy and RMS force= -1037.266496 0.7667940920E-03 after 2390 steps, step: 0.12646E-02 mylbfgs> Energy and RMS force= -1037.266497 0.9036446865E-03 after 2391 steps, step: 0.14063E-02 mylbfgs> Energy and RMS force= -1037.266498 0.8368428364E-03 after 2392 steps, step: 0.79883E-03 mylbfgs> Energy and RMS force= -1037.266499 0.7214738324E-03 after 2393 steps, step: 0.39266E-03 mylbfgs> Energy and RMS force= -1037.266500 0.8271654250E-03 after 2394 steps, step: 0.11586E-02 mylbfgs> Energy and RMS force= -1037.266501 0.1319024007E-02 after 2395 steps, step: 0.16818E-02 mylbfgs> Energy and RMS force= -1037.266502 0.7681483732E-03 after 2396 steps, step: 0.11700E-02 mylbfgs> Energy and RMS force= -1037.266503 0.6188759751E-03 after 2397 steps, step: 0.21662E-02 mylbfgs> Energy and RMS force= -1037.266503 0.6960741883E-03 after 2398 steps, step: 0.12019E-02 mylbfgs> Energy and RMS force= -1037.266504 0.1613805143E-02 after 2399 steps, step: 0.28053E-02 mylbfgs> Energy and RMS force= -1037.266505 0.6154738155E-03 after 2400 steps, step: 0.26198E-03 mylbfgs> Energy and RMS force= -1037.266506 0.5746877542E-03 after 2401 steps, step: 0.56560E-03 mylbfgs> Energy and RMS force= -1037.266507 0.7150962824E-03 after 2402 steps, step: 0.62012E-03 mylbfgs> Energy and RMS force= -1037.266507 0.1183477504E-02 after 2403 steps, step: 0.11155E-02 mylbfgs> Energy and RMS force= -1037.266509 0.7104137085E-03 after 2404 steps, step: 0.15980E-02 mylbfgs> Energy and RMS force= -1037.266509 0.6008248738E-03 after 2405 steps, step: 0.13491E-02 mylbfgs> Energy and RMS force= -1037.266511 0.9495551923E-03 after 2406 steps, step: 0.16736E-02 mylbfgs> Energy and RMS force= -1037.266511 0.9317726462E-03 after 2407 steps, step: 0.78793E-03 mylbfgs> Energy and RMS force= -1037.266512 0.8067796874E-03 after 2408 steps, step: 0.57493E-03 mylbfgs> Energy and RMS force= -1037.266514 0.1215896856E-02 after 2409 steps, step: 0.11191E-02 mylbfgs> Energy and RMS force= -1037.266515 0.9666217161E-03 after 2410 steps, step: 0.74769E-03 mylbfgs> Energy and RMS force= -1037.266516 0.8348416194E-03 after 2411 steps, step: 0.79940E-03 mylbfgs> Energy and RMS force= -1037.266517 0.1023898234E-02 after 2412 steps, step: 0.23170E-02 mylbfgs> Energy and RMS force= -1037.266518 0.1447327448E-02 after 2413 steps, step: 0.17719E-02 mylbfgs> Energy and RMS force= -1037.266519 0.8603012254E-03 after 2414 steps, step: 0.43647E-03 mylbfgs> Energy and RMS force= -1037.266520 0.6341792961E-03 after 2415 steps, step: 0.85737E-03 mylbfgs> Energy and RMS force= -1037.266521 0.6644003127E-03 after 2416 steps, step: 0.70369E-03 mylbfgs> Energy and RMS force= -1037.266522 0.1461605558E-02 after 2417 steps, step: 0.16185E-02 mylbfgs> Energy and RMS force= -1037.266523 0.6052794426E-03 after 2418 steps, step: 0.98113E-03 mylbfgs> Energy and RMS force= -1037.266523 0.5124277680E-03 after 2419 steps, step: 0.43692E-03 mylbfgs> Energy and RMS force= -1037.266524 0.7112909588E-03 after 2420 steps, step: 0.81308E-03 mylbfgs> Energy and RMS force= -1037.266524 0.1532409831E-02 after 2421 steps, step: 0.10985E-02 mylbfgs> Energy and RMS force= -1037.266525 0.5862648661E-03 after 2422 steps, step: 0.21661E-03 mylbfgs> Energy and RMS force= -1037.266526 0.4222668937E-03 after 2423 steps, step: 0.29584E-03 mylbfgs> Energy and RMS force= -1037.266526 0.5515851875E-03 after 2424 steps, step: 0.55281E-03 mylbfgs> Energy and RMS force= -1037.266527 0.5957291181E-03 after 2425 steps, step: 0.71018E-03 mylbfgs> Energy and RMS force= -1037.266526 0.2527349510E-02 after 2426 steps, step: 0.19088E-02 mylbfgs> Energy and RMS force= -1037.266528 0.5072935440E-03 after 2427 steps, step: 0.45421E-03 mylbfgs> Energy and RMS force= -1037.266528 0.3987907755E-03 after 2428 steps, step: 0.15434E-03 mylbfgs> Energy and RMS force= -1037.266529 0.5590150867E-03 after 2429 steps, step: 0.60252E-03 mylbfgs> Energy and RMS force= -1037.266530 0.6786352712E-03 after 2430 steps, step: 0.65955E-03 mylbfgs> Energy and RMS force= -1037.266529 0.2398455496E-02 after 2431 steps, step: 0.21651E-02 mylbfgs> Energy and RMS force= -1037.266531 0.5872013717E-03 after 2432 steps, step: 0.32974E-03 mylbfgs> Energy and RMS force= -1037.266532 0.4710170044E-03 after 2433 steps, step: 0.24252E-03 mylbfgs> Energy and RMS force= -1037.266533 0.6626874473E-03 after 2434 steps, step: 0.86023E-03 mylbfgs> Energy and RMS force= -1037.266533 0.1072803542E-02 after 2435 steps, step: 0.10261E-02 mylbfgs> Energy and RMS force= -1037.266534 0.7287501967E-03 after 2436 steps, step: 0.15883E-02 mylbfgs> Energy and RMS force= -1037.266535 0.5733003960E-03 after 2437 steps, step: 0.10476E-02 mylbfgs> Energy and RMS force= -1037.266536 0.9045205299E-03 after 2438 steps, step: 0.10972E-02 mylbfgs> Energy and RMS force= -1037.266537 0.7890182870E-03 after 2439 steps, step: 0.57855E-03 mylbfgs> Energy and RMS force= -1037.266538 0.6731923138E-03 after 2440 steps, step: 0.71478E-03 mylbfgs> Energy and RMS force= -1037.266538 0.9212912618E-03 after 2441 steps, step: 0.12951E-02 mylbfgs> Energy and RMS force= -1037.266539 0.7868996428E-03 after 2442 steps, step: 0.10003E-02 mylbfgs> Energy and RMS force= -1037.266540 0.6831490245E-03 after 2443 steps, step: 0.70753E-03 mylbfgs> Energy and RMS force= -1037.266541 0.9266366174E-03 after 2444 steps, step: 0.19150E-02 mylbfgs> Energy and RMS force= -1037.266541 0.1017269625E-02 after 2445 steps, step: 0.97769E-03 mylbfgs> Energy and RMS force= -1037.266542 0.6245198087E-03 after 2446 steps, step: 0.17979E-03 mylbfgs> Energy and RMS force= -1037.266542 0.5258747558E-03 after 2447 steps, step: 0.54349E-03 mylbfgs> Energy and RMS force= -1037.266543 0.6129166312E-03 after 2448 steps, step: 0.60604E-03 mylbfgs> Energy and RMS force= -1037.266544 0.1298916273E-02 after 2449 steps, step: 0.13832E-02 mylbfgs> Energy and RMS force= -1037.266545 0.6282496774E-03 after 2450 steps, step: 0.12526E-02 mylbfgs> Energy and RMS force= -1037.266545 0.5499763474E-03 after 2451 steps, step: 0.57929E-03 mylbfgs> Energy and RMS force= -1037.266546 0.8501221103E-03 after 2452 steps, step: 0.11474E-02 mylbfgs> Energy and RMS force= -1037.266547 0.1477816847E-02 after 2453 steps, step: 0.12992E-02 mylbfgs> Energy and RMS force= -1037.266548 0.7140835186E-03 after 2454 steps, step: 0.19131E-03 mylbfgs> Energy and RMS force= -1037.266549 0.5592234614E-03 after 2455 steps, step: 0.51513E-03 mylbfgs> Energy and RMS force= -1037.266549 0.6678930116E-03 after 2456 steps, step: 0.69935E-03 mylbfgs> Energy and RMS force= -1037.266550 0.7703986119E-03 after 2457 steps, step: 0.12767E-02 mylbfgs> Energy and RMS force= -1037.266549 0.2674028015E-02 after 2458 steps, step: 0.27930E-02 mylbfgs> Energy and RMS force= -1037.266552 0.5349768628E-03 after 2459 steps, step: 0.84130E-03 mylbfgs> Energy and RMS force= -1037.266552 0.4523990413E-03 after 2460 steps, step: 0.13721E-03 mylbfgs> Energy and RMS force= -1037.266553 0.6121063359E-03 after 2461 steps, step: 0.80983E-03 mylbfgs> Energy and RMS force= -1037.266554 0.8056908433E-03 after 2462 steps, step: 0.11781E-02 mylbfgs> Energy and RMS force= -1037.266554 0.1375135176E-02 after 2463 steps, step: 0.23628E-02 mylbfgs> Energy and RMS force= -1037.266555 0.4894328508E-03 after 2464 steps, step: 0.21466E-03 mylbfgs> Energy and RMS force= -1037.266555 0.4960296416E-03 after 2465 steps, step: 0.28796E-03 mylbfgs> Energy and RMS force= -1037.266556 0.6416535843E-03 after 2466 steps, step: 0.48162E-03 mylbfgs> Energy and RMS force= -1037.266557 0.1180269704E-02 after 2467 steps, step: 0.95771E-03 mylbfgs> Energy and RMS force= -1037.266558 0.6792576305E-03 after 2468 steps, step: 0.10280E-02 mylbfgs> Energy and RMS force= -1037.266558 0.5183084392E-03 after 2469 steps, step: 0.67441E-03 mylbfgs> Energy and RMS force= -1037.266559 0.7881572362E-03 after 2470 steps, step: 0.10729E-02 mylbfgs> Energy and RMS force= -1037.266560 0.9786675680E-03 after 2471 steps, step: 0.99653E-03 mylbfgs> Energy and RMS force= -1037.266560 0.7195512821E-03 after 2472 steps, step: 0.79921E-03 mylbfgs> Energy and RMS force= -1037.266562 0.7427625479E-03 after 2473 steps, step: 0.17199E-02 mylbfgs> Energy and RMS force= -1037.266562 0.7724773134E-03 after 2474 steps, step: 0.64568E-03 mylbfgs> Energy and RMS force= -1037.266563 0.6988789246E-03 after 2475 steps, step: 0.47037E-03 mylbfgs> Energy and RMS force= -1037.266564 0.1238868707E-02 after 2476 steps, step: 0.20924E-02 mylbfgs> Energy and RMS force= -1037.266564 0.7810681220E-03 after 2477 steps, step: 0.79803E-03 mylbfgs> Energy and RMS force= -1037.266565 0.5572903540E-03 after 2478 steps, step: 0.40189E-03 mylbfgs> Energy and RMS force= -1037.266566 0.4663678716E-03 after 2479 steps, step: 0.15141E-02 mylbfgs> Energy and RMS force= -1037.266566 0.1024626062E-02 after 2480 steps, step: 0.16330E-02 mylbfgs> Energy and RMS force= -1037.266567 0.6077895071E-03 after 2481 steps, step: 0.96539E-03 mylbfgs> Energy and RMS force= -1037.266567 0.4646808730E-03 after 2482 steps, step: 0.11285E-02 mylbfgs> Energy and RMS force= -1037.266568 0.5538200201E-03 after 2483 steps, step: 0.64778E-03 mylbfgs> Energy and RMS force= -1037.266568 0.1019265635E-02 after 2484 steps, step: 0.13560E-02 mylbfgs> Energy and RMS force= -1037.266569 0.5620253872E-03 after 2485 steps, step: 0.40248E-03 mylbfgs> Energy and RMS force= -1037.266569 0.5143059011E-03 after 2486 steps, step: 0.34064E-03 mylbfgs> Energy and RMS force= -1037.266570 0.6119488273E-03 after 2487 steps, step: 0.70981E-03 mylbfgs> Energy and RMS force= -1037.266570 0.1209612058E-02 after 2488 steps, step: 0.12937E-02 mylbfgs> Energy and RMS force= -1037.266571 0.5374854298E-03 after 2489 steps, step: 0.44983E-03 mylbfgs> Energy and RMS force= -1037.266571 0.4390864901E-03 after 2490 steps, step: 0.73494E-03 mylbfgs> Energy and RMS force= -1037.266572 0.5282458540E-03 after 2491 steps, step: 0.71624E-03 mylbfgs> Energy and RMS force= -1037.266572 0.6169289305E-03 after 2492 steps, step: 0.11394E-02 mylbfgs> Energy and RMS force= -1037.266572 0.1915826051E-02 after 2493 steps, step: 0.23011E-02 mylbfgs> Energy and RMS force= -1037.266573 0.4461610444E-03 after 2494 steps, step: 0.68332E-03 mylbfgs> Energy and RMS force= -1037.266574 0.3868394260E-03 after 2495 steps, step: 0.15888E-03 mylbfgs> Energy and RMS force= -1037.266574 0.5384547379E-03 after 2496 steps, step: 0.58597E-03 mylbfgs> Energy and RMS force= -1037.266575 0.9576185752E-03 after 2497 steps, step: 0.13299E-02 mylbfgs> Energy and RMS force= -1037.266575 0.5403083410E-03 after 2498 steps, step: 0.15291E-02 mylbfgs> Energy and RMS force= -1037.266576 0.4138183874E-03 after 2499 steps, step: 0.11753E-02 mylbfgs> Energy and RMS force= -1037.266576 0.6584809607E-03 after 2500 steps, step: 0.14453E-02 mylbfgs> Energy and RMS force= -1037.266577 0.6806137068E-03 after 2501 steps, step: 0.10528E-02 mylbfgs> Energy and RMS force= -1037.266577 0.5021948396E-03 after 2502 steps, step: 0.37010E-03 mylbfgs> Energy and RMS force= -1037.266578 0.6965469100E-03 after 2503 steps, step: 0.10401E-02 mylbfgs> Energy and RMS force= -1037.266578 0.6857824415E-03 after 2504 steps, step: 0.49579E-03 mylbfgs> Energy and RMS force= -1037.266578 0.5261853090E-03 after 2505 steps, step: 0.31080E-03 mylbfgs> Energy and RMS force= -1037.266579 0.5435316971E-03 after 2506 steps, step: 0.16566E-02 mylbfgs> Energy and RMS force= -1037.266579 0.7133525281E-03 after 2507 steps, step: 0.62358E-03 mylbfgs> Energy and RMS force= -1037.266580 0.4968718640E-03 after 2508 steps, step: 0.92926E-04 mylbfgs> Energy and RMS force= -1037.266580 0.3862869500E-03 after 2509 steps, step: 0.51084E-03 mylbfgs> Energy and RMS force= -1037.266580 0.4361668273E-03 after 2510 steps, step: 0.32741E-03 mylbfgs> Energy and RMS force= -1037.266581 0.9064552462E-03 after 2511 steps, step: 0.11560E-02 mylbfgs> Energy and RMS force= -1037.266581 0.4155970957E-03 after 2512 steps, step: 0.34569E-03 mylbfgs> Energy and RMS force= -1037.266581 0.3926870080E-03 after 2513 steps, step: 0.18733E-03 mylbfgs> Energy and RMS force= -1037.266582 0.5119512841E-03 after 2514 steps, step: 0.58954E-03 mylbfgs> Energy and RMS force= -1037.266582 0.1292331973E-02 after 2515 steps, step: 0.10523E-02 mylbfgs> Energy and RMS force= -1037.266583 0.4716054266E-03 after 2516 steps, step: 0.13329E-03 mylbfgs> Energy and RMS force= -1037.266583 0.3534403325E-03 after 2517 steps, step: 0.29016E-03 mylbfgs> Energy and RMS force= -1037.266583 0.4770984362E-03 after 2518 steps, step: 0.51892E-03 mylbfgs> Energy and RMS force= -1037.266584 0.5608285606E-03 after 2519 steps, step: 0.78864E-03 mylbfgs> Energy and RMS force= -1037.266584 0.1844693496E-02 after 2520 steps, step: 0.18277E-02 mylbfgs> Energy and RMS force= -1037.266585 0.4650034255E-03 after 2521 steps, step: 0.30431E-03 mylbfgs> Energy and RMS force= -1037.266585 0.3690515021E-03 after 2522 steps, step: 0.13830E-03 mylbfgs> Energy and RMS force= -1037.266585 0.5240679097E-03 after 2523 steps, step: 0.38921E-03 mylbfgs> Energy and RMS force= -1037.266586 0.7666476857E-03 after 2524 steps, step: 0.79086E-03 mylbfgs> Energy and RMS force= -1037.266587 0.8069527127E-03 after 2525 steps, step: 0.15172E-02 mylbfgs> Energy and RMS force= -1037.266587 0.4413900853E-03 after 2526 steps, step: 0.38758E-03 mylbfgs> Energy and RMS force= -1037.266588 0.5062012302E-03 after 2527 steps, step: 0.60654E-03 mylbfgs> Energy and RMS force= -1037.266588 0.5903597550E-03 after 2528 steps, step: 0.57844E-03 mylbfgs> Energy and RMS force= -1037.266588 0.1068269917E-02 after 2529 steps, step: 0.14477E-02 mylbfgs> Energy and RMS force= -1037.266589 0.4626937311E-03 after 2530 steps, step: 0.55616E-03 mylbfgs> Energy and RMS force= -1037.266589 0.4114957937E-03 after 2531 steps, step: 0.18049E-03 mylbfgs> Energy and RMS force= -1037.266590 0.5025667754E-03 after 2532 steps, step: 0.47903E-03 mylbfgs> Energy and RMS force= -1037.266590 0.9518063828E-03 after 2533 steps, step: 0.12553E-02 mylbfgs> Energy and RMS force= -1037.266591 0.5096831878E-03 after 2534 steps, step: 0.63454E-03 mylbfgs> Energy and RMS force= -1037.266591 0.3880649162E-03 after 2535 steps, step: 0.79408E-03 mylbfgs> Energy and RMS force= -1037.266591 0.4891729766E-03 after 2536 steps, step: 0.80345E-03 mylbfgs> Energy and RMS force= -1037.266592 0.7922772437E-03 after 2537 steps, step: 0.13476E-02 mylbfgs> Energy and RMS force= -1037.266592 0.5203610186E-03 after 2538 steps, step: 0.10869E-02 mylbfgs> Energy and RMS force= -1037.266593 0.4270255356E-03 after 2539 steps, step: 0.79226E-03 mylbfgs> Energy and RMS force= -1037.266593 0.5865027836E-03 after 2540 steps, step: 0.73887E-03 mylbfgs> Energy and RMS force= -1037.266593 0.6329590777E-03 after 2541 steps, step: 0.10121E-02 mylbfgs> Energy and RMS force= -1037.266594 0.4924214762E-03 after 2542 steps, step: 0.80283E-03 mylbfgs> Energy and RMS force= -1037.266594 0.5190772190E-03 after 2543 steps, step: 0.12401E-02 mylbfgs> Energy and RMS force= -1037.266595 0.5573124596E-03 after 2544 steps, step: 0.67870E-03 mylbfgs> Energy and RMS force= -1037.266595 0.5077211031E-03 after 2545 steps, step: 0.59568E-03 mylbfgs> Energy and RMS force= -1037.266596 0.8182956917E-03 after 2546 steps, step: 0.12122E-02 mylbfgs> Energy and RMS force= -1037.266596 0.5420265069E-03 after 2547 steps, step: 0.50331E-03 mylbfgs> Energy and RMS force= -1037.266596 0.4373275566E-03 after 2548 steps, step: 0.17817E-03 mylbfgs> Energy and RMS force= -1037.266597 0.4560872339E-03 after 2549 steps, step: 0.61908E-03 mylbfgs> Energy and RMS force= -1037.266597 0.1065849181E-02 after 2550 steps, step: 0.73876E-03 mylbfgs> Energy and RMS force= -1037.266597 0.4564659948E-03 after 2551 steps, step: 0.23663E-03 mylbfgs> Energy and RMS force= -1037.266598 0.3082218872E-03 after 2552 steps, step: 0.35719E-03 mylbfgs> Energy and RMS force= -1037.266598 0.3830287930E-03 after 2553 steps, step: 0.43503E-03 mylbfgs> Energy and RMS force= -1037.266598 0.4031182398E-03 after 2554 steps, step: 0.49201E-03 mylbfgs> Energy and RMS force= -1037.266598 0.1644424542E-02 after 2555 steps, step: 0.11832E-02 mylbfgs> Energy and RMS force= -1037.266599 0.3504240230E-03 after 2556 steps, step: 0.29115E-03 mylbfgs> Energy and RMS force= -1037.266599 0.2696675804E-03 after 2557 steps, step: 0.13758E-03 mylbfgs> Energy and RMS force= -1037.266599 0.3512086084E-03 after 2558 steps, step: 0.41016E-03 mylbfgs> Energy and RMS force= -1037.266599 0.4657634911E-03 after 2559 steps, step: 0.57734E-03 mylbfgs> Energy and RMS force= -1037.266600 0.7155840607E-03 after 2560 steps, step: 0.12458E-02 mylbfgs> Energy and RMS force= -1037.266600 0.2836171062E-03 after 2561 steps, step: 0.16693E-03 mylbfgs> Energy and RMS force= -1037.266600 0.2983078210E-03 after 2562 steps, step: 0.14506E-03 mylbfgs> Energy and RMS force= -1037.266600 0.3738675271E-03 after 2563 steps, step: 0.29471E-03 mylbfgs> Energy and RMS force= -1037.266600 0.1000471542E-02 after 2564 steps, step: 0.78592E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3254323859E-03 after 2565 steps, step: 0.12544E-03 mylbfgs> Energy and RMS force= -1037.266601 0.2611458236E-03 after 2566 steps, step: 0.19969E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3462337318E-03 after 2567 steps, step: 0.38855E-03 mylbfgs> Energy and RMS force= -1037.266601 0.4070062332E-03 after 2568 steps, step: 0.49624E-03 mylbfgs> Energy and RMS force= -1037.266601 0.1406147942E-02 after 2569 steps, step: 0.11742E-02 mylbfgs> Energy and RMS force= -1037.266602 0.3192441611E-03 after 2570 steps, step: 0.29206E-03 mylbfgs> Energy and RMS force= -1037.266602 0.2501044603E-03 after 2571 steps, step: 0.14544E-03 mylbfgs> Energy and RMS force= -1037.266602 0.3371468646E-03 after 2572 steps, step: 0.31071E-03 mylbfgs> Energy and RMS force= -1037.266602 0.4835752746E-03 after 2573 steps, step: 0.41428E-03 mylbfgs> Energy and RMS force= -1037.266603 0.4283584256E-03 after 2574 steps, step: 0.68962E-03 mylbfgs> Energy and RMS force= -1037.266603 0.2957472885E-03 after 2575 steps, step: 0.27766E-03 mylbfgs> Energy and RMS force= -1037.266603 0.3618536502E-03 after 2576 steps, step: 0.39324E-03 mylbfgs> Energy and RMS force= -1037.266603 0.4406145725E-03 after 2577 steps, step: 0.46832E-03 mylbfgs> Energy and RMS force= -1037.266603 0.3697140406E-03 after 2578 steps, step: 0.92533E-03 mylbfgs> Energy and RMS force= -1037.266604 0.6381212166E-03 after 2579 steps, step: 0.11799E-02 mylbfgs> Energy and RMS force= -1037.266604 0.3393399222E-03 after 2580 steps, step: 0.22749E-03 mylbfgs> Energy and RMS force= -1037.266604 0.3251171411E-03 after 2581 steps, step: 0.21518E-03 mylbfgs> Energy and RMS force= -1037.266604 0.3696487060E-03 after 2582 steps, step: 0.47344E-03 mylbfgs> Energy and RMS force= -1037.266604 0.8669503312E-03 after 2583 steps, step: 0.99556E-03 mylbfgs> Energy and RMS force= -1037.266605 0.3235745453E-03 after 2584 steps, step: 0.23067E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2598604286E-03 after 2585 steps, step: 0.24656E-03 mylbfgs> Energy and RMS force= -1037.266605 0.3404626862E-03 after 2586 steps, step: 0.53434E-03 mylbfgs> Energy and RMS force= -1037.266605 0.3855159959E-03 after 2587 steps, step: 0.72656E-03 mylbfgs> Energy and RMS force= -1037.266605 0.1286318276E-02 after 2588 steps, step: 0.16641E-02 mylbfgs> Energy and RMS force= -1037.266606 0.2886034207E-03 after 2589 steps, step: 0.38569E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2385184934E-03 after 2590 steps, step: 0.10771E-03 mylbfgs> Energy and RMS force= -1037.266606 0.3259375310E-03 after 2591 steps, step: 0.20998E-03 mylbfgs> Energy and RMS force= -1037.266606 0.4417315660E-03 after 2592 steps, step: 0.33327E-03 mylbfgs> Energy and RMS force= -1037.266606 0.4716334490E-03 after 2593 steps, step: 0.82289E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2795122486E-03 after 2594 steps, step: 0.21000E-03 mylbfgs> Energy and RMS force= -1037.266607 0.3530191478E-03 after 2595 steps, step: 0.30094E-03 mylbfgs> Energy and RMS force= -1037.266607 0.4220321745E-03 after 2596 steps, step: 0.32021E-03 mylbfgs> Energy and RMS force= -1037.266607 0.7303869925E-03 after 2597 steps, step: 0.77159E-03 mylbfgs> Energy and RMS force= -1037.266607 0.3161240869E-03 after 2598 steps, step: 0.21827E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3054447853E-03 after 2599 steps, step: 0.16296E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3748339030E-03 after 2600 steps, step: 0.30250E-03 mylbfgs> Energy and RMS force= -1037.266608 0.8238034616E-03 after 2601 steps, step: 0.68290E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3252199615E-03 after 2602 steps, step: 0.19505E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2432129006E-03 after 2603 steps, step: 0.21153E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2952048145E-03 after 2604 steps, step: 0.26261E-03 mylbfgs> Energy and RMS force= -1037.266609 0.3166386991E-03 after 2605 steps, step: 0.42545E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1242290611E-02 after 2606 steps, step: 0.86791E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2259113652E-03 after 2607 steps, step: 0.24267E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1748253180E-03 after 2608 steps, step: 0.63693E-04 mylbfgs> Energy and RMS force= -1037.266609 0.2247296074E-03 after 2609 steps, step: 0.28404E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2967151804E-03 after 2610 steps, step: 0.33178E-03 mylbfgs> Energy and RMS force= -1037.266609 0.3351190003E-03 after 2611 steps, step: 0.62845E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1792033602E-03 after 2612 steps, step: 0.10716E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2050352163E-03 after 2613 steps, step: 0.13636E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2404754056E-03 after 2614 steps, step: 0.17001E-03 mylbfgs> Energy and RMS force= -1037.266610 0.5412779124E-03 after 2615 steps, step: 0.44549E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1864902081E-03 after 2616 steps, step: 0.60651E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1605254514E-03 after 2617 steps, step: 0.10484E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2112448909E-03 after 2618 steps, step: 0.19122E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2773164164E-03 after 2619 steps, step: 0.26515E-03 mylbfgs> Energy and RMS force= -1037.266610 0.3303343080E-03 after 2620 steps, step: 0.43480E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1675183247E-03 after 2621 steps, step: 0.11323E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1890053694E-03 after 2622 steps, step: 0.11991E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2257323788E-03 after 2623 steps, step: 0.11548E-03 mylbfgs> Energy and RMS force= -1037.266610 0.4896519240E-03 after 2624 steps, step: 0.28852E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1800376517E-03 after 2625 steps, step: 0.11377E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1441478744E-03 after 2626 steps, step: 0.10693E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1879823590E-03 after 2627 steps, step: 0.12769E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2538681430E-03 after 2628 steps, step: 0.20317E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2860066056E-03 after 2629 steps, step: 0.34433E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1631441837E-03 after 2630 steps, step: 0.12876E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1928647006E-03 after 2631 steps, step: 0.12773E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2322396802E-03 after 2632 steps, step: 0.13226E-03 mylbfgs> Energy and RMS force= -1037.266611 0.3484111228E-03 after 2633 steps, step: 0.33554E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1835827519E-03 after 2634 steps, step: 0.18298E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1662671195E-03 after 2635 steps, step: 0.13523E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1915061788E-03 after 2636 steps, step: 0.15785E-03 mylbfgs> Energy and RMS force= -1037.266611 0.3588889164E-03 after 2637 steps, step: 0.25560E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1859197503E-03 after 2638 steps, step: 0.12073E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1576367599E-03 after 2639 steps, step: 0.13462E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1988830564E-03 after 2640 steps, step: 0.12257E-03 mylbfgs> Energy and RMS force= -1037.266611 0.3565535119E-03 after 2641 steps, step: 0.24137E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1927573999E-03 after 2642 steps, step: 0.13760E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1628863552E-03 after 2643 steps, step: 0.14735E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2016096585E-03 after 2644 steps, step: 0.15307E-03 mylbfgs> Energy and RMS force= -1037.266612 0.3479652988E-03 after 2645 steps, step: 0.25168E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2011603297E-03 after 2646 steps, step: 0.14441E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1641429792E-03 after 2647 steps, step: 0.12390E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2223347746E-03 after 2648 steps, step: 0.11986E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2621482182E-03 after 2649 steps, step: 0.16818E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1852306755E-03 after 2650 steps, step: 0.13362E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1984195690E-03 after 2651 steps, step: 0.23720E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2347327870E-03 after 2652 steps, step: 0.17329E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2023789889E-03 after 2653 steps, step: 0.15256E-03 mylbfgs> Energy and RMS force= -1037.266612 0.3638065888E-03 after 2654 steps, step: 0.37827E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1933227817E-03 after 2655 steps, step: 0.15312E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1691126900E-03 after 2656 steps, step: 0.62340E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1984072354E-03 after 2657 steps, step: 0.18181E-03 mylbfgs> Energy and RMS force= -1037.266612 0.4308787286E-03 after 2658 steps, step: 0.32827E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1823933701E-03 after 2659 steps, step: 0.82438E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1301658229E-03 after 2660 steps, step: 0.14933E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1802543979E-03 after 2661 steps, step: 0.20424E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1951610779E-03 after 2662 steps, step: 0.25027E-03 mylbfgs> Energy and RMS force= -1037.266613 0.7419807398E-03 after 2663 steps, step: 0.53232E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1689898029E-03 after 2664 steps, step: 0.12974E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1189990436E-03 after 2665 steps, step: 0.59016E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1680571545E-03 after 2666 steps, step: 0.16476E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1890452244E-03 after 2667 steps, step: 0.21363E-03 mylbfgs> Energy and RMS force= -1037.266613 0.8761336523E-03 after 2668 steps, step: 0.57511E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1784410074E-03 after 2669 steps, step: 0.18582E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1302831182E-03 after 2670 steps, step: 0.81033E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1716303459E-03 after 2671 steps, step: 0.27010E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2646012939E-03 after 2672 steps, step: 0.29215E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1796030223E-03 after 2673 steps, step: 0.45747E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1355014146E-03 after 2674 steps, step: 0.18488E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1968684452E-03 after 2675 steps, step: 0.23118E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2001965744E-03 after 2676 steps, step: 0.14782E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1512981022E-03 after 2677 steps, step: 0.11623E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2017765087E-03 after 2678 steps, step: 0.32621E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2175077525E-03 after 2679 steps, step: 0.17396E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1573737286E-03 after 2680 steps, step: 0.79844E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1361573743E-03 after 2681 steps, step: 0.30465E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1657896048E-03 after 2682 steps, step: 0.13174E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1519425302E-03 after 2683 steps, step: 0.18349E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3694062099E-03 after 2684 steps, step: 0.37803E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1108858829E-03 after 2685 steps, step: 0.57913E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9180121722E-04 after 2686 steps, step: 0.51623E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1189889955E-03 after 2687 steps, step: 0.17799E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3054533934E-03 after 2688 steps, step: 0.24599E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1175897893E-03 after 2689 steps, step: 0.26705E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8302204834E-04 after 2690 steps, step: 0.72114E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1079986650E-03 after 2691 steps, step: 0.13036E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1148872464E-03 after 2692 steps, step: 0.14698E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3838052600E-03 after 2693 steps, step: 0.30679E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1000336098E-03 after 2694 steps, step: 0.76992E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7115112061E-04 after 2695 steps, step: 0.47136E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9423504346E-04 after 2696 steps, step: 0.84313E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1214002052E-03 after 2697 steps, step: 0.11217E-03 mylbfgs> Energy and RMS force= -1037.266614 0.2718579183E-03 after 2698 steps, step: 0.30758E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8166859349E-04 after 2699 steps, step: 0.59648E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7759761837E-04 after 2700 steps, step: 0.54413E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9753456546E-04 after 2701 steps, step: 0.10328E-03 mylbfgs> Energy and RMS force= -1037.266614 0.2485314671E-03 after 2702 steps, step: 0.22012E-03 mylbfgs> Energy and RMS force= -1037.266614 0.9366284575E-04 after 2703 steps, step: 0.84756E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7032910458E-04 after 2704 steps, step: 0.63260E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8356816192E-04 after 2705 steps, step: 0.95180E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1062517731E-03 after 2706 steps, step: 0.11502E-03 mylbfgs> Energy and RMS force= -1037.266614 0.2038861983E-03 after 2707 steps, step: 0.20144E-03 mylbfgs> Energy and RMS force= -1037.266614 0.6869061291E-04 after 2708 steps, step: 0.42088E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6641401223E-04 after 2709 steps, step: 0.52439E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8254539205E-04 after 2710 steps, step: 0.66461E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1646979136E-03 after 2711 steps, step: 0.13200E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8219904766E-04 after 2712 steps, step: 0.92314E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6339433775E-04 after 2713 steps, step: 0.69793E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8551046489E-04 after 2714 steps, step: 0.91849E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1349737833E-03 after 2715 steps, step: 0.11339E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8573594592E-04 after 2716 steps, step: 0.64998E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7200461901E-04 after 2717 steps, step: 0.14200E-03 mylbfgs> Energy and RMS force= -1037.266614 0.9395970919E-04 after 2718 steps, step: 0.10341E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1095204366E-03 after 2719 steps, step: 0.22391E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1240645471E-03 after 2720 steps, step: 0.19012E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8980447237E-04 after 2721 steps, step: 0.15185E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8874253726E-04 after 2722 steps, step: 0.12235E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1036870073E-03 after 2723 steps, step: 0.12403E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1305549134E-03 after 2724 steps, step: 0.24693E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8209981900E-04 after 2725 steps, step: 0.12660E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8043871958E-04 after 2726 steps, step: 0.82526E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9686424038E-04 after 2727 steps, step: 0.10490E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1358628283E-03 after 2728 steps, step: 0.20413E-03 mylbfgs> Energy and RMS force= -1037.266614 0.7429418951E-04 after 2729 steps, step: 0.76975E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6898826074E-04 after 2730 steps, step: 0.96771E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8058939424E-04 after 2731 steps, step: 0.10326E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1641080183E-03 after 2732 steps, step: 0.22335E-03 mylbfgs> Energy and RMS force= -1037.266614 0.7056176701E-04 after 2733 steps, step: 0.51189E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6179514670E-04 after 2734 steps, step: 0.34731E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7485126469E-04 after 2735 steps, step: 0.79179E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1360610763E-03 after 2736 steps, step: 0.19190E-03 mylbfgs> Energy and RMS force= -1037.266614 0.7354468890E-04 after 2737 steps, step: 0.16039E-03 mylbfgs> Energy and RMS force= -1037.266614 0.6035458803E-04 after 2738 steps, step: 0.13234E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8579741674E-04 after 2739 steps, step: 0.16062E-03 mylbfgs> Energy and RMS force= -1037.266615 0.1167530879E-03 after 2740 steps, step: 0.17093E-03 mylbfgs> Energy and RMS force= -1037.266615 0.7346091762E-04 after 2741 steps, step: 0.72331E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6741616356E-04 after 2742 steps, step: 0.10714E-03 mylbfgs> Energy and RMS force= -1037.266615 0.8461632936E-04 after 2743 steps, step: 0.86913E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7767406731E-04 after 2744 steps, step: 0.17565E-03 mylbfgs> Energy and RMS force= -1037.266615 0.1024261021E-03 after 2745 steps, step: 0.15916E-03 mylbfgs> Energy and RMS force= -1037.266615 0.7045357463E-04 after 2746 steps, step: 0.96923E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7091774875E-04 after 2747 steps, step: 0.51304E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9478427692E-04 after 2748 steps, step: 0.62307E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7994623157E-04 after 2749 steps, step: 0.66539E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6557750958E-04 after 2750 steps, step: 0.51435E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7800292949E-04 after 2751 steps, step: 0.88199E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9332623624E-04 after 2752 steps, step: 0.62903E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6688668839E-04 after 2753 steps, step: 0.49241E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7095895398E-04 after 2754 steps, step: 0.65087E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7882526987E-04 after 2755 steps, step: 0.40746E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6412054018E-04 after 2756 steps, step: 0.34465E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9009684277E-04 after 2757 steps, step: 0.74853E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7136946287E-04 after 2758 steps, step: 0.53650E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5441408905E-04 after 2759 steps, step: 0.17377E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5259912518E-04 after 2760 steps, step: 0.72947E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9043132904E-04 after 2761 steps, step: 0.59966E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5978021913E-04 after 2762 steps, step: 0.28024E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4617202672E-04 after 2763 steps, step: 0.62104E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5732323702E-04 after 2764 steps, step: 0.32064E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5911843745E-04 after 2765 steps, step: 0.68647E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7789927829E-04 after 2766 steps, step: 0.49538E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5109765428E-04 after 2767 steps, step: 0.38409E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4817780327E-04 after 2768 steps, step: 0.37256E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6258674084E-04 after 2769 steps, step: 0.39189E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5157567674E-04 after 2770 steps, step: 0.58548E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5036984400E-04 after 2771 steps, step: 0.51495E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5220982528E-04 after 2772 steps, step: 0.61749E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4769335452E-04 after 2773 steps, step: 0.49311E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4611286154E-04 after 2774 steps, step: 0.80215E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5115217540E-04 after 2775 steps, step: 0.73225E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4289279696E-04 after 2776 steps, step: 0.41844E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4384884529E-04 after 2777 steps, step: 0.66253E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5835377907E-04 after 2778 steps, step: 0.48456E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4225676364E-04 after 2779 steps, step: 0.29916E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4049253883E-04 after 2780 steps, step: 0.57137E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6000710025E-04 after 2781 steps, step: 0.46009E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3902799486E-04 after 2782 steps, step: 0.32300E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3613618162E-04 after 2783 steps, step: 0.52822E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4755884731E-04 after 2784 steps, step: 0.43313E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4299928804E-04 after 2785 steps, step: 0.46548E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4949574226E-04 after 2786 steps, step: 0.40953E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4012094583E-04 after 2787 steps, step: 0.30606E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4112885324E-04 after 2788 steps, step: 0.34841E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6118094328E-04 after 2789 steps, step: 0.59299E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4493651358E-04 after 2790 steps, step: 0.47765E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4169475612E-04 after 2791 steps, step: 0.33458E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5481130446E-04 after 2792 steps, step: 0.63265E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8604550944E-04 after 2793 steps, step: 0.66941E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4739340069E-04 after 2794 steps, step: 0.19338E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4223222176E-04 after 2795 steps, step: 0.36053E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4838083141E-04 after 2796 steps, step: 0.27474E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1083704279E-03 after 2797 steps, step: 0.84590E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4366423727E-04 after 2798 steps, step: 0.50353E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3450032416E-04 after 2799 steps, step: 0.20506E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4627192860E-04 after 2800 steps, step: 0.40544E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8809538863E-04 after 2801 steps, step: 0.56041E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4601839908E-04 after 2802 steps, step: 0.16898E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3563228287E-04 after 2803 steps, step: 0.32770E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4030271686E-04 after 2804 steps, step: 0.27280E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5333161721E-04 after 2805 steps, step: 0.58640E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1238441197E-03 after 2806 steps, step: 0.10620E-03 mylbfgs> Energy and RMS force= -1037.266615 0.3003463357E-04 after 2807 steps, step: 0.34442E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2663532619E-04 after 2808 steps, step: 0.79664E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3374657874E-04 after 2809 steps, step: 0.27372E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6027265437E-04 after 2810 steps, step: 0.46158E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3194870078E-04 after 2811 steps, step: 0.45400E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2351965676E-04 after 2812 steps, step: 0.25009E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3449971507E-04 after 2813 steps, step: 0.31187E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4386330371E-04 after 2814 steps, step: 0.29965E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2979323126E-04 after 2815 steps, step: 0.15062E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2771140049E-04 after 2816 steps, step: 0.32139E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3449028942E-04 after 2817 steps, step: 0.18228E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3119083257E-04 after 2818 steps, step: 0.19821E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7116191666E-04 after 2819 steps, step: 0.58247E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2663222933E-04 after 2820 steps, step: 0.15479E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2260125757E-04 after 2821 steps, step: 0.85394E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2848617091E-04 after 2822 steps, step: 0.28816E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7874305219E-04 after 2823 steps, step: 0.56027E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2956224098E-04 after 2824 steps, step: 0.75760E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1954033734E-04 after 2825 steps, step: 0.19506E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2661812953E-04 after 2826 steps, step: 0.33492E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2900094760E-04 after 2827 steps, step: 0.32553E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1066657373E-03 after 2828 steps, step: 0.61952E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2305287972E-04 after 2829 steps, step: 0.14873E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1560642529E-04 after 2830 steps, step: 0.10539E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1984798621E-04 after 2831 steps, step: 0.17564E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2494856243E-04 after 2832 steps, step: 0.17588E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6420416424E-04 after 2833 steps, step: 0.53635E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1943814800E-04 after 2834 steps, step: 0.15645E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1817816639E-04 after 2835 steps, step: 0.10602E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2308086354E-04 after 2836 steps, step: 0.20268E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5042307251E-04 after 2837 steps, step: 0.31639E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2471988906E-04 after 2838 steps, step: 0.21003E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1927995221E-04 after 2839 steps, step: 0.16909E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2384605838E-04 after 2840 steps, step: 0.18581E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4497851610E-04 after 2841 steps, step: 0.27531E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2449850654E-04 after 2842 steps, step: 0.19670E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1893309481E-04 after 2843 steps, step: 0.23671E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2345439201E-04 after 2844 steps, step: 0.21388E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3846335790E-04 after 2845 steps, step: 0.28667E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2236379816E-04 after 2846 steps, step: 0.12595E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1930663416E-04 after 2847 steps, step: 0.18406E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2372742908E-04 after 2848 steps, step: 0.18299E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3371558879E-04 after 2849 steps, step: 0.33543E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2091229398E-04 after 2850 steps, step: 0.14034E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2051008594E-04 after 2851 steps, step: 0.14680E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2563523677E-04 after 2852 steps, step: 0.18248E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2598120920E-04 after 2853 steps, step: 0.29651E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1969627412E-04 after 2854 steps, step: 0.16735E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1961049767E-04 after 2855 steps, step: 0.21405E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2336047028E-04 after 2856 steps, step: 0.16046E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2274036103E-04 after 2857 steps, step: 0.23059E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2211975739E-04 after 2858 steps, step: 0.18637E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1730535030E-04 after 2859 steps, step: 0.11209E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1830790442E-04 after 2860 steps, step: 0.14842E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2540913199E-04 after 2861 steps, step: 0.20190E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1853916210E-04 after 2862 steps, step: 0.18761E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1743763859E-04 after 2863 steps, step: 0.19362E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2165457817E-04 after 2864 steps, step: 0.18471E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2052947653E-04 after 2865 steps, step: 0.18904E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1915007199E-04 after 2866 steps, step: 0.17200E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2640643727E-04 after 2867 steps, step: 0.19481E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2009612333E-04 after 2868 steps, step: 0.12624E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1851792683E-04 after 2869 steps, step: 0.15030E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2995286306E-04 after 2870 steps, step: 0.23035E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2204200934E-04 after 2871 steps, step: 0.19041E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1924473114E-04 after 2872 steps, step: 0.10937E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2510579381E-04 after 2873 steps, step: 0.24086E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3677566582E-04 after 2874 steps, step: 0.21083E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2056688443E-04 after 2875 steps, step: 0.80796E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1746743732E-04 after 2876 steps, step: 0.20281E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1970972776E-04 after 2877 steps, step: 0.15482E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4084755294E-04 after 2878 steps, step: 0.38485E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2108781121E-04 after 2879 steps, step: 0.29394E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1591428179E-04 after 2880 steps, step: 0.70975E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2139997747E-04 after 2881 steps, step: 0.16480E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3741632263E-04 after 2882 steps, step: 0.24377E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2057491874E-04 after 2883 steps, step: 0.90318E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1585586736E-04 after 2884 steps, step: 0.26307E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1770795859E-04 after 2885 steps, step: 0.17018E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4349861885E-04 after 2886 steps, step: 0.38494E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1592400321E-04 after 2887 steps, step: 0.20437E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1338538410E-04 after 2888 steps, step: 0.84393E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1705225041E-04 after 2889 steps, step: 0.13938E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3840502708E-04 after 2890 steps, step: 0.20836E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1920613489E-04 after 2891 steps, step: 0.10214E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1444362189E-04 after 2892 steps, step: 0.19809E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1702867860E-04 after 2893 steps, step: 0.18972E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2437761543E-04 after 2894 steps, step: 0.27180E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3531608505E-04 after 2895 steps, step: 0.42371E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1420363910E-04 after 2896 steps, step: 0.14807E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1458783261E-04 after 2897 steps, step: 0.14838E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1748496406E-04 after 2898 steps, step: 0.16201E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4525827327E-04 after 2899 steps, step: 0.33430E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1488933582E-04 after 2900 steps, step: 0.14184E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1123499509E-04 after 2901 steps, step: 0.11791E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1424246370E-04 after 2902 steps, step: 0.16282E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1777732460E-04 after 2903 steps, step: 0.15108E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3612343401E-04 after 2904 steps, step: 0.30644E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1246410182E-04 after 2905 steps, step: 0.82908E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1228143262E-04 after 2906 steps, step: 0.80147E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1615514954E-04 after 2907 steps, step: 0.11876E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2428528966E-04 after 2908 steps, step: 0.20215E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2485513768E-04 after 2909 steps, step: 0.35056E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1342745191E-04 after 2910 steps, step: 0.13327E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1534150888E-04 after 2911 steps, step: 0.21809E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1844610879E-04 after 2912 steps, step: 0.12516E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2503480276E-04 after 2913 steps, step: 0.30649E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1631512220E-04 after 2914 steps, step: 0.16864E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1454067253E-04 after 2915 steps, step: 0.16362E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1681007051E-04 after 2916 steps, step: 0.22159E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2464280067E-04 after 2917 steps, step: 0.31482E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1482631299E-04 after 2918 steps, step: 0.22547E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1291046267E-04 after 2919 steps, step: 0.24475E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1543578206E-04 after 2920 steps, step: 0.15702E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2018876389E-04 after 2921 steps, step: 0.25682E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1778821558E-04 after 2922 steps, step: 0.21002E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1267949721E-04 after 2923 steps, step: 0.67871E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1465421408E-04 after 2924 steps, step: 0.11460E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1938592793E-04 after 2925 steps, step: 0.23264E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1511323662E-04 after 2926 steps, step: 0.37883E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1732680761E-04 after 2927 steps, step: 0.40530E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1560511477E-04 after 2928 steps, step: 0.32240E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1394726195E-04 after 2929 steps, step: 0.10983E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1741619940E-04 after 2930 steps, step: 0.16144E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1940645433E-04 after 2931 steps, step: 0.18396E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1450769302E-04 after 2932 steps, step: 0.99445E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1231989628E-04 after 2933 steps, step: 0.26434E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1779807023E-04 after 2934 steps, step: 0.21744E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1377131527E-04 after 2935 steps, step: 0.18905E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1471079871E-04 after 2936 steps, step: 0.22826E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1880678596E-04 after 2937 steps, step: 0.14195E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1171001684E-04 after 2938 steps, step: 0.39342E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1140178707E-04 after 2939 steps, step: 0.79394E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1317481541E-04 after 2940 steps, step: 0.98532E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2914261716E-04 after 2941 steps, step: 0.31697E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1081146161E-04 after 2942 steps, step: 0.97257E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9564434968E-05 after 2943 steps, step: 0.48202E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1169910199E-04 after 2944 steps, step: 0.10163E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2071393385E-04 after 2945 steps, step: 0.15205E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1074540326E-04 after 2946 steps, step: 0.97457E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8554965907E-05 after 2947 steps, step: 0.76663E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1117768921E-04 after 2948 steps, step: 0.75928E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1778630512E-04 after 2949 steps, step: 0.11889E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1003334490E-04 after 2950 steps, step: 0.61643E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8956543624E-05 after 2951 steps, step: 0.88806E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1118873877E-04 after 2952 steps, step: 0.81286E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1872761089E-04 after 2953 steps, step: 0.17513E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1051457458E-04 after 2954 steps, step: 0.94400E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9157357982E-05 after 2955 steps, step: 0.77260E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1152303696E-04 after 2956 steps, step: 0.10455E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1741300758E-04 after 2957 steps, step: 0.16496E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1018852764E-04 after 2958 steps, step: 0.10371E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8698805567E-05 after 2959 steps, step: 0.11495E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1099362324E-04 after 2960 steps, step: 0.90393E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1376895909E-04 after 2961 steps, step: 0.14994E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1020819610E-04 after 2962 steps, step: 0.87586E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8987704567E-05 after 2963 steps, step: 0.67550E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1112251281E-04 after 2964 steps, step: 0.76275E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1175792898E-04 after 2965 steps, step: 0.98954E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1007133868E-04 after 2966 steps, step: 0.13056E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9283092643E-05 after 2967 steps, step: 0.97278E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1013440980E-04 after 2968 steps, step: 0.72834E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1034575678E-04 after 2969 steps, step: 0.76261E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1359831879E-04 after 2970 steps, step: 0.93349E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8839094387E-05 after 2971 steps, step: 0.58312E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8697237335E-05 after 2972 steps, step: 0.56253E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1080111666E-04 after 2973 steps, step: 0.11487E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1681850750E-04 after 2974 steps, step: 0.15121E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7559162962E-05 after 2975 steps, step: 0.26317E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7132222095E-05 after 2976 steps, step: 0.40855E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8796320850E-05 after 2977 steps, step: 0.52309E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1154247621E-04 after 2978 steps, step: 0.10177E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1795819175E-04 after 2979 steps, step: 0.15600E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6708814903E-05 after 2980 steps, step: 0.41759E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6913080375E-05 after 2981 steps, step: 0.38815E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9172728127E-05 after 2982 steps, step: 0.59377E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1445821525E-04 after 2983 steps, step: 0.10421E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8847791229E-05 after 2984 steps, step: 0.12140E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6017990009E-05 after 2985 steps, step: 0.36505E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8374849487E-05 after 2986 steps, step: 0.60503E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1010963046E-04 after 2987 steps, step: 0.56393E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7824437781E-05 after 2988 steps, step: 0.60120E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1391088681E-04 after 2989 steps, step: 0.10326E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6481711194E-05 after 2990 steps, step: 0.24925E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5681890062E-05 after 2991 steps, step: 0.17692E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6722994473E-05 after 2992 steps, step: 0.77707E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1466410883E-04 after 2993 steps, step: 0.90180E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6088690194E-05 after 2994 steps, step: 0.12242E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4368629682E-05 after 2995 steps, step: 0.23298E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5592923680E-05 after 2996 steps, step: 0.45955E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5893341770E-05 after 2997 steps, step: 0.60411E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1987114496E-04 after 2998 steps, step: 0.14546E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5329619663E-05 after 2999 steps, step: 0.26148E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3889742271E-05 after 3000 steps, step: 0.24909E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5404047290E-05 after 3001 steps, step: 0.80292E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6734162779E-05 after 3002 steps, step: 0.10717E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1833992113E-04 after 3003 steps, step: 0.30051E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4962671843E-05 after 3004 steps, step: 0.37484E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4394923212E-05 after 3005 steps, step: 0.11566E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5479421367E-05 after 3006 steps, step: 0.40801E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1264829798E-04 after 3007 steps, step: 0.79684E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5514194357E-05 after 3008 steps, step: 0.44905E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4241527969E-05 after 3009 steps, step: 0.39262E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5239509114E-05 after 3010 steps, step: 0.46620E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8491866848E-05 after 3011 steps, step: 0.73816E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6164325484E-05 after 3012 steps, step: 0.94573E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4266327980E-05 after 3013 steps, step: 0.38454E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6334033810E-05 after 3014 steps, step: 0.57425E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6539636231E-05 after 3015 steps, step: 0.33358E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5232147794E-05 after 3016 steps, step: 0.25127E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7363799421E-05 after 3017 steps, step: 0.94619E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6521046827E-05 after 3018 steps, step: 0.42283E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4599588810E-05 after 3019 steps, step: 0.85678E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5019651053E-05 after 3020 steps, step: 0.59022E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1021212761E-04 after 3021 steps, step: 0.59802E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5212609810E-05 after 3022 steps, step: 0.95040E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4305792452E-05 after 3023 steps, step: 0.23896E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6422271287E-05 after 3024 steps, step: 0.27298E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6828959507E-05 after 3025 steps, step: 0.43611E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1239501442E-04 after 3026 steps, step: 0.65554E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5993618716E-05 after 3027 steps, step: 0.63604E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3876734146E-05 after 3028 steps, step: 0.24018E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4874316503E-05 after 3029 steps, step: 0.29712E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7535130785E-05 after 3030 steps, step: 0.43647E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6970871847E-05 after 3031 steps, step: 0.79088E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6115403601E-05 after 3032 steps, step: 0.45143E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5280169635E-05 after 3033 steps, step: 0.30127E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5897864451E-05 after 3034 steps, step: 0.28347E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5988152709E-05 after 3035 steps, step: 0.29036E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6677706659E-05 after 3036 steps, step: 0.43893E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9821030880E-05 after 3037 steps, step: 0.54098E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5328563414E-05 after 3038 steps, step: 0.67138E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4890934245E-05 after 3039 steps, step: 0.15755E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6045968610E-05 after 3040 steps, step: 0.39949E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1003987558E-04 after 3041 steps, step: 0.76182E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5032377229E-05 after 3042 steps, step: 0.54806E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4321900019E-05 after 3043 steps, step: 0.40145E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5706172391E-05 after 3044 steps, step: 0.48355E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7142510915E-05 after 3045 steps, step: 0.53907E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1203728556E-04 after 3046 steps, step: 0.85061E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4196084273E-05 after 3047 steps, step: 0.33365E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3997298450E-05 after 3048 steps, step: 0.24752E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4861803541E-05 after 3049 steps, step: 0.27534E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5882670302E-05 after 3050 steps, step: 0.43883E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1320584548E-04 after 3051 steps, step: 0.84533E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3609014243E-05 after 3052 steps, step: 0.24696E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3244405163E-05 after 3053 steps, step: 0.11683E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4313630977E-05 after 3054 steps, step: 0.20270E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7528698326E-05 after 3055 steps, step: 0.36841E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4251655911E-05 after 3056 steps, step: 0.43733E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3342620554E-05 after 3057 steps, step: 0.41052E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4052361598E-05 after 3058 steps, step: 0.46219E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5004532665E-05 after 3059 steps, step: 0.42714E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8121234504E-05 after 3060 steps, step: 0.65853E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3689020363E-05 after 3061 steps, step: 0.16454E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3753700299E-05 after 3062 steps, step: 0.19485E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4587434724E-05 after 3063 steps, step: 0.24415E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1196465171E-04 after 3064 steps, step: 0.50895E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4665157155E-05 after 3065 steps, step: 0.32749E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3459513194E-05 after 3066 steps, step: 0.29146E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4419327770E-05 after 3067 steps, step: 0.39070E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7232787746E-05 after 3068 steps, step: 0.37707E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4588381851E-05 after 3069 steps, step: 0.39311E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3611787226E-05 after 3070 steps, step: 0.29935E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6894984142E-05 after 3071 steps, step: 0.42610E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4994767520E-05 after 3072 steps, step: 0.22478E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4310013707E-05 after 3073 steps, step: 0.16359E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4497836158E-05 after 3074 steps, step: 0.45508E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9514052959E-05 after 3075 steps, step: 0.52623E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4512854880E-05 after 3076 steps, step: 0.19231E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3303279411E-05 after 3077 steps, step: 0.22735E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4175575914E-05 after 3078 steps, step: 0.30869E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4294929727E-05 after 3079 steps, step: 0.37562E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6416686550E-05 after 3080 steps, step: 0.72888E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1625973435E-04 after 3081 steps, step: 0.12452E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3380966483E-05 after 3082 steps, step: 0.50857E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2893237509E-05 after 3083 steps, step: 0.79410E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4107072045E-05 after 3084 steps, step: 0.21015E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9658227224E-05 after 3085 steps, step: 0.46010E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4119681715E-05 after 3086 steps, step: 0.28571E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3324971318E-05 after 3087 steps, step: 0.33890E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3773696966E-05 after 3088 steps, step: 0.32997E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4447437683E-05 after 3089 steps, step: 0.49615E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1809101999E-04 after 3090 steps, step: 0.12176E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3343876860E-05 after 3091 steps, step: 0.43973E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2683210825E-05 after 3092 steps, step: 0.11795E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3271648487E-05 after 3093 steps, step: 0.23959E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6909985560E-05 after 3094 steps, step: 0.32394E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3517153488E-05 after 3095 steps, step: 0.29546E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2697520941E-05 after 3096 steps, step: 0.29964E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3445500330E-05 after 3097 steps, step: 0.26494E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5226937909E-05 after 3098 steps, step: 0.37949E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3185629491E-05 after 3099 steps, step: 0.16005E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2860743363E-05 after 3100 steps, step: 0.23568E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3776342037E-05 after 3101 steps, step: 0.25089E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4421502992E-05 after 3102 steps, step: 0.43401E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3261680455E-05 after 3103 steps, step: 0.23024E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3360628298E-05 after 3104 steps, step: 0.38905E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5152908812E-05 after 3105 steps, step: 0.33011E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3455342601E-05 after 3106 steps, step: 0.33545E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3063456047E-05 after 3107 steps, step: 0.31348E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4458848149E-05 after 3108 steps, step: 0.43428E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5046891496E-05 after 3109 steps, step: 0.51997E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3044698089E-05 after 3110 steps, step: 0.18704E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2936851630E-05 after 3111 steps, step: 0.29922E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3054887271E-05 after 3112 steps, step: 0.28423E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3597800385E-05 after 3113 steps, step: 0.66344E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1276837848E-04 after 3114 steps, step: 0.98312E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2361150270E-05 after 3115 steps, step: 0.39364E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1851084610E-05 after 3116 steps, step: 0.80821E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3315462559E-05 after 3117 steps, step: 0.30844E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4290358745E-05 after 3118 steps, step: 0.29440E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2923467132E-05 after 3119 steps, step: 0.20592E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2855743514E-05 after 3120 steps, step: 0.44508E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3241607150E-05 after 3121 steps, step: 0.13139E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3111936375E-05 after 3122 steps, step: 0.11365E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8232124926E-05 after 3123 steps, step: 0.48240E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2650626660E-05 after 3124 steps, step: 0.14176E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2102447436E-05 after 3125 steps, step: 0.59417E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1710681320E-05 after 3126 steps, step: 0.24511E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2583577868E-05 after 3127 steps, step: 0.26696E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6148072654E-05 after 3128 steps, step: 0.59763E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2084524845E-05 after 3129 steps, step: 0.95754E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1767509585E-05 after 3130 steps, step: 0.95241E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2613727852E-05 after 3131 steps, step: 0.21473E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5751238846E-05 after 3132 steps, step: 0.27368E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2172560211E-05 after 3133 steps, step: 0.97985E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1758473372E-05 after 3134 steps, step: 0.12210E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2111562366E-05 after 3135 steps, step: 0.13499E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2388909651E-05 after 3136 steps, step: 0.21987E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5921845740E-05 after 3137 steps, step: 0.40968E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2383263124E-05 after 3138 steps, step: 0.16270E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1716236262E-05 after 3139 steps, step: 0.76505E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2244270321E-05 after 3140 steps, step: 0.15546E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4181540931E-05 after 3141 steps, step: 0.25329E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2245066718E-05 after 3142 steps, step: 0.11622E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1787750573E-05 after 3143 steps, step: 0.21282E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2036723066E-05 after 3144 steps, step: 0.13921E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5683392274E-05 after 3145 steps, step: 0.37364E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2114464596E-05 after 3146 steps, step: 0.10524E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1783708780E-05 after 3147 steps, step: 0.83113E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2100696129E-05 after 3148 steps, step: 0.15010E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2517064920E-05 after 3149 steps, step: 0.27812E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8140827960E-05 after 3150 steps, step: 0.57574E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1739805843E-05 after 3151 steps, step: 0.12840E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1516465842E-05 after 3152 steps, step: 0.52101E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2254514992E-05 after 3153 steps, step: 0.20558E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4738179141E-05 after 3154 steps, step: 0.34341E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2234567478E-05 after 3155 steps, step: 0.14422E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1847522337E-05 after 3156 steps, step: 0.21438E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2137343736E-05 after 3157 steps, step: 0.21082E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3132335601E-05 after 3158 steps, step: 0.37719E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4086658070E-05 after 3159 steps, step: 0.48784E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1736955745E-05 after 3160 steps, step: 0.12253E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1763541484E-05 after 3161 steps, step: 0.10710E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2205482843E-05 after 3162 steps, step: 0.96695E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4823847229E-05 after 3163 steps, step: 0.23149E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1959584106E-05 after 3164 steps, step: 0.18487E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1560112725E-05 after 3165 steps, step: 0.16041E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1876881131E-05 after 3166 steps, step: 0.19787E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3319601122E-05 after 3167 steps, step: 0.26855E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1938946690E-05 after 3168 steps, step: 0.21106E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1448599839E-05 after 3169 steps, step: 0.87702E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1890994174E-05 after 3170 steps, step: 0.11452E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3087663160E-05 after 3171 steps, step: 0.19081E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1906901569E-05 after 3172 steps, step: 0.13876E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1442335426E-05 after 3173 steps, step: 0.25178E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1686095348E-05 after 3174 steps, step: 0.18889E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2240984351E-05 after 3175 steps, step: 0.30711E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1910680655E-05 after 3176 steps, step: 0.17183E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1542702032E-05 after 3177 steps, step: 0.92377E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1751286741E-05 after 3178 steps, step: 0.92640E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2237011584E-05 after 3179 steps, step: 0.14671E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1666905075E-05 after 3180 steps, step: 0.14209E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1432236960E-05 after 3181 steps, step: 0.19541E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2011612302E-05 after 3182 steps, step: 0.16433E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2698094223E-05 after 3183 steps, step: 0.21092E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1486523217E-05 after 3184 steps, step: 0.56466E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1486992523E-05 after 3185 steps, step: 0.90755E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1709006359E-05 after 3186 steps, step: 0.70812E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3845042323E-05 after 3187 steps, step: 0.19491E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1403493091E-05 after 3188 steps, step: 0.73145E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1324011519E-05 after 3189 steps, step: 0.77644E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1658684265E-05 after 3190 steps, step: 0.13828E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2994034571E-05 after 3191 steps, step: 0.20882E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1540991615E-05 after 3192 steps, step: 0.15502E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1154209226E-05 after 3193 steps, step: 0.58938E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1597176836E-05 after 3194 steps, step: 0.10715E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2223224985E-05 after 3195 steps, step: 0.11913E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1692768558E-05 after 3196 steps, step: 0.10968E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1517304022E-05 after 3197 steps, step: 0.23373E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3502137237E-05 after 3198 steps, step: 0.21134E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1646470785E-05 after 3199 steps, step: 0.42920E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1321349444E-05 after 3200 steps, step: 0.43582E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1621690630E-05 after 3201 steps, step: 0.89541E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1996658353E-05 after 3202 steps, step: 0.16217E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4513736037E-05 after 3203 steps, step: 0.41364E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1418354378E-05 after 3204 steps, step: 0.33332E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1292275407E-05 after 3205 steps, step: 0.40308E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1563192461E-05 after 3206 steps, step: 0.14633E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2787712125E-05 after 3207 steps, step: 0.26029E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1636313425E-05 after 3208 steps, step: 0.28643E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1263134500E-05 after 3209 steps, step: 0.90481E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2156291628E-05 after 3210 steps, step: 0.18785E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2588644176E-05 after 3211 steps, step: 0.16720E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1535742194E-05 after 3212 steps, step: 0.45801E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1300029728E-05 after 3213 steps, step: 0.16790E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1458137298E-05 after 3214 steps, step: 0.10188E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4663616831E-05 after 3215 steps, step: 0.46502E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1205429997E-05 after 3216 steps, step: 0.41938E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1061268206E-05 after 3217 steps, step: 0.37582E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1240979916E-05 after 3218 steps, step: 0.12493E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1562863700E-05 after 3219 steps, step: 0.21764E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3966166047E-05 after 3220 steps, step: 0.47246E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9609410502E-06 after 3221 steps, step: 0.11668E-05 mylbfgs> Diagonal inverse Hessian elements are now 0.0006702130 mylbfgs> Final energy is -1037.2666149996642 Minus side of path: 3222 steps. Energy= -1037.266615 time= 179.51 path> number of entries in EofS file= 6028 Frames will be dumped to points.path.xyz with probability 0.3566/ 0.3105 steps on the plus/minus sides Transition state will be frame number 703 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1046.3250736 11.928 -1034.3968373 2.8698 -1037.2666150 147.605 67.843 2.265 196.909 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572452084 RMS= 0.000000998002872 minpermdist> initial energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 minpermdist> Initial distance before standard orientation= 3.547380621 minpermdist> final energy for structure A= -1046.325073572450037 RMS= 0.000000998002656 minpermdist> final energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 Known (#3) *NEW* (Placed in 4) align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614999664171 RMS= 0.000000960941050 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 69.33580786 minpermdist> final energy for structure A= -1037.266614999662124 RMS= 0.000000960940563 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 addnewmin> distance from MINPERMDIST/NEWMINDIST= 69.33580786 for 1 and 4 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614999662124 RMS= 0.000000960940563 minpermdist> initial energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> Initial distance before standard orientation= 47.35004145 minpermdist> final energy for structure A= -1037.266614999667127 RMS= 0.000000960940472 minpermdist> final energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 addnewmin> distance from MINPERMDIST/NEWMINDIST= 47.26809960 for 2 and 4 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614999667127 RMS= 0.000000960940472 minpermdist> initial energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 minpermdist> Initial distance before standard orientation= 67.59532454 minpermdist> final energy for structure A= -1037.266614999654621 RMS= 0.000000960940876 minpermdist> final energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 addnewmin> distance from MINPERMDIST/NEWMINDIST= 67.59532454 for 3 and 4 Unconnected minimum 4 found its way to S set. align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572251995 RMS= 0.000000944402800 minpermdist> initial energy for structure B= -1046.325073572452084 RMS= 0.000000998002872 minpermdist> Initial distance before standard orientation= 0.8984170574E-04 minpermdist> final energy for structure A= -1046.325073572264046 RMS= 0.000000944402654 minpermdist> final energy for structure B= -1046.325073572452084 RMS= 0.000000998002872 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572264046 RMS= 0.000000944402654 minpermdist> initial energy for structure B= -1037.266614999664171 RMS= 0.000000960941050 minpermdist> Initial distance before standard orientation= 67.59532872 minpermdist> final energy for structure A= -1046.325073572262454 RMS= 0.000000944402567 minpermdist> final energy for structure B= -1037.266614999664171 RMS= 0.000000960941050 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614995134887 RMS= 0.000000933598250 minpermdist> initial energy for structure B= -1037.266614999664171 RMS= 0.000000960941050 minpermdist> Initial distance before standard orientation= 0.1474938352E-02 minpermdist> final energy for structure A= -1037.266614995132841 RMS= 0.000000933598587 minpermdist> final energy for structure B= -1037.266614999664171 RMS= 0.000000960941050 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614995132841 RMS= 0.000000933598587 minpermdist> initial energy for structure B= -1046.325073572452084 RMS= 0.000000998002872 minpermdist> Initial distance before standard orientation= 67.59498282 minpermdist> final energy for structure A= -1037.266614995148075 RMS= 0.000000933598800 minpermdist> final energy for structure B= -1046.325073572452084 RMS= 0.000000998002872 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>> newconnect> initial energy= -1037.266615 RMS force= 0.9335988003E-06 newconnect> ts energy = -1035.754054 RMS force= 0.7905621046E-06 newconnect> final energy = -1037.105357 RMS force= 0.9741926418E-06 newconnect> minimum and transition state coordinates read from file redopoints align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614995148075 RMS= 0.000000933598800 minpermdist> initial energy for structure B= -1035.754053599798453 RMS= 0.000000790562105 minpermdist> Initial distance before standard orientation= 1.350725426 minpermdist> final energy for structure A= -1037.266614995138525 RMS= 0.000000933599411 minpermdist> final energy for structure B= -1035.754053599798453 RMS= 0.000000790562105 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357448971063 RMS= 0.000000974192642 minpermdist> initial energy for structure B= -1035.754053599798453 RMS= 0.000000790562105 minpermdist> Initial distance before standard orientation= 1.605780580 minpermdist> final energy for structure A= -1037.105357448976974 RMS= 0.000000974192619 minpermdist> final energy for structure B= -1035.754053599798453 RMS= 0.000000790562105 tryconnect> Initial distances of transition state to minima are : 1.3507254261 1.6057805796 newneb> Number of atoms or variables = 446 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Using 1 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Number of iterations: min, max = 0, 0 KeyMin> RMS convergence criterion is set to 0.01 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 newneb> Setting tangent vector and hence initial eigenvector guess to difference between minima newneb> mean image separation is 0.0000 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" NEB coordinates were saved to binary file "neb.out" Time to go through NEB: 7.9990000000407235E-003 time= 0.01 sec (0.01 sec/iteration) Following 1 images are candidates for TS: 1 Index of first candidate is 2 Image energies are -1046.4273291463569 1.0000000000000000E+100 -1034.1748612992051 bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1035.7540535998 kcal/mol potential> RMS force: .7905621046E-06 |gradient|=.2891772008E-04 D,D2,D3,E+,E-,E,RMS= 1.5764 1.5764 1.5765 -1035.75405281 -1035.75405281 -1035.75405360 1.75 predicted gradient component= -0.2887645678E-06 xmylbfgs> Eigenvalue and RMS= 1.576355270 1.746354693 after 0 steps D,D2,D3,E+,E-,E,RMS= 8.6993 8.6993 8.6994 -1035.75404925 -1035.75404925 -1035.75405360 7.47 predicted gradient component= -0.9879386198E-07 xmylbfgs> Eigenvalue, RMS, % change= 8.699284240 7.470328817 81.87948311 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 0.49352 0.49350 0.49354 -1035.75405335 -1035.75405335 -1035.75405360 0.677 predicted gradient component= -0.2117985787E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4934964065 0.6773375662 1662.785732 after 2 steps, step: 0.0697883406 D,D2,D3,E+,E-,E,RMS= 0.37330 0.37327 0.37333 -1035.75405341 -1035.75405341 -1035.75405360 0.466 predicted gradient component= -0.2083879735E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3732687932 0.4660451639 32.20939317 after 3 steps, step: 0.0063242151 D,D2,D3,E+,E-,E,RMS= 0.21490 0.21485 0.21494 -1035.75405349 -1035.75405349 -1035.75405360 0.412 predicted gradient component= -0.1360831448E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2148535321 0.4119697551 73.73174630 after 4 steps, step: 0.0220387753 D,D2,D3,E+,E-,E,RMS= 0.17720 0.17717 0.17723 -1035.75405351 -1035.75405351 -1035.75405360 0.458 predicted gradient component= -0.1745092959E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1771671988 0.4582853467 21.27162001 after 5 steps, step: 0.0089144003 D,D2,D3,E+,E-,E,RMS= 0.15063 0.15057 0.15068 -1035.75405352 -1035.75405352 -1035.75405360 0.254 predicted gradient component= -0.1849684850E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1505660740 0.2541088116 17.66740940 after 6 steps, step: 0.0022953692 D,D2,D3,E+,E-,E,RMS= 0.11781 0.11778 0.11785 -1035.75405354 -1035.75405354 -1035.75405360 0.170 predicted gradient component= -0.1781472747E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1177766506 0.1704946161 27.84034291 after 7 steps, step: 0.0073600959 D,D2,D3,E+,E-,E,RMS= 0.10052 0.10051 0.10054 -1035.75405355 -1035.75405355 -1035.75405360 0.175 predicted gradient component= -0.1766693458E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1005100632 0.1746805725 17.17896382 after 8 steps, step: 0.0068379602 D,D2,D3,E+,E-,E,RMS= 0.10049 0.10048 0.10049 -1035.75405355 -1035.75405355 -1035.75405360 0.469 predicted gradient component= -0.1541593520E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1004814511 0.4693349991 0.2847500106E-01 after 9 steps, step: 0.0124161514 D,D2,D3,E+,E-,E,RMS= 0.79008E-01 0.78902E-01 0.79113E-01 -1035.75405356 -1035.75405356 -1035.75405360 0.900E-01 predicted gradient component= -0.1530224836E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7890242515E-01 0.8997186938E-01 27.34900220 after 10 steps, step: 0.0023806676 D,D2,D3,E+,E-,E,RMS= 0.76723E-01 0.76648E-01 0.76797E-01 -1035.75405356 -1035.75405356 -1035.75405360 0.664E-01 predicted gradient component= -0.1701891961E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7664839104E-01 0.6642060643E-01 2.940745500 after 11 steps, step: 0.0011494271 D,D2,D3,E+,E-,E,RMS= 0.72730E-01 0.72711E-01 0.72749E-01 -1035.75405356 -1035.75405356 -1035.75405360 0.749E-01 predicted gradient component= -0.1343778422E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7271088850E-01 0.7488157772E-01 5.415285966 after 12 steps, step: 0.0028635397 D,D2,D3,E+,E-,E,RMS= 0.68614E-01 0.68589E-01 0.68639E-01 -1035.75405357 -1035.75405357 -1035.75405360 0.144 predicted gradient component= -0.1524540494E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6858864811E-01 0.1436106082 6.010091334 after 13 steps, step: 0.0048690438 D,D2,D3,E+,E-,E,RMS= 0.63877E-01 0.63850E-01 0.63904E-01 -1035.75405357 -1035.75405357 -1035.75405360 0.869E-01 predicted gradient component= -0.1450644049E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6385046624E-01 0.8686683022E-01 7.420747487 after 14 steps, step: 0.0040413614 D,D2,D3,E+,E-,E,RMS= 0.59330E-01 0.59283E-01 0.59377E-01 -1035.75405357 -1035.75405357 -1035.75405360 0.679E-01 predicted gradient component= -0.1386979420E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5928307696E-01 0.6792214198E-01 7.704372837 after 15 steps, step: 0.0054482471 D,D2,D3,E+,E-,E,RMS= 0.56274E-01 0.56197E-01 0.56351E-01 -1035.75405357 -1035.75405357 -1035.75405360 0.933E-01 predicted gradient component= -0.1407443051E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5619706399E-01 0.9331104352E-01 5.491413170 after 16 steps, step: 0.0050924731 D,D2,D3,E+,E-,E,RMS= 0.53189E-01 0.53183E-01 0.53195E-01 -1035.75405357 -1035.75405357 -1035.75405360 0.711E-01 predicted gradient component= -0.1380158210E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5318304550E-01 0.7106618553E-01 5.667254394 after 17 steps, step: 0.0052216632 D,D2,D3,E+,E-,E,RMS= 0.50955E-01 0.50899E-01 0.51010E-01 -1035.75405357 -1035.75405357 -1035.75405360 0.669E-01 predicted gradient component= -0.1333546606E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5089941104E-01 0.6686547459E-01 4.486563637 after 18 steps, step: 0.0029230303 D,D2,D3,E+,E-,E,RMS= 0.49018E-01 0.48965E-01 0.49070E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.540E-01 predicted gradient component= -0.1384705683E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4896499689E-01 0.5397799278E-01 3.950606089 after 19 steps, step: 0.0028456736 D,D2,D3,E+,E-,E,RMS= 0.47321E-01 0.47295E-01 0.47348E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.585E-01 predicted gradient component= -0.1340367817E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4729461588E-01 0.5849345778E-01 3.531862930 after 20 steps, step: 0.0021010257 D,D2,D3,E+,E-,E,RMS= 0.44969E-01 0.44994E-01 0.44943E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.437E-01 predicted gradient component= -0.1487023837E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4499405930E-01 0.4371320908E-01 5.113022967 after 21 steps, step: 0.0038839254 D,D2,D3,E+,E-,E,RMS= 0.43020E-01 0.43000E-01 0.43040E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.813E-01 predicted gradient component= -0.1396074367E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4299974594E-01 0.8127583708E-01 4.637965431 after 22 steps, step: 0.0048473433 D,D2,D3,E+,E-,E,RMS= 0.40954E-01 0.40903E-01 0.41004E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.569E-01 predicted gradient component= -0.1434727892E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4090349242E-01 0.5690232450E-01 5.124876619 after 23 steps, step: 0.0048614633 D,D2,D3,E+,E-,E,RMS= 0.39393E-01 0.39346E-01 0.39440E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.479E-01 predicted gradient component= -0.1422222340E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3934635801E-01 0.4787073913E-01 3.957505839 after 24 steps, step: 0.0025292231 D,D2,D3,E+,E-,E,RMS= 0.37597E-01 0.37511E-01 0.37684E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.617E-01 predicted gradient component= -0.1358557711E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3751076198E-01 0.6171023393E-01 4.893518369 after 25 steps, step: 0.0048522493 D,D2,D3,E+,E-,E,RMS= 0.36166E-01 0.36141E-01 0.36190E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.824E-01 predicted gradient component= -0.1392663762E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3614072539E-01 0.8236376050E-01 3.790838658 after 26 steps, step: 0.0046946351 D,D2,D3,E+,E-,E,RMS= 0.34627E-01 0.34623E-01 0.34630E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.529E-01 predicted gradient component= -0.1349462764E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3462316751E-01 0.5285588615E-01 4.383070611 after 27 steps, step: 0.0015053956 D,D2,D3,E+,E-,E,RMS= 0.32291E-01 0.32251E-01 0.32332E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.475E-01 predicted gradient component= -0.1554099072E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3225057870E-01 0.4747163137E-01 7.356732533 after 28 steps, step: 0.0049283164 D,D2,D3,E+,E-,E,RMS= 0.31032E-01 0.30999E-01 0.31066E-01 -1035.75405358 -1035.75405358 -1035.75405360 0.787E-01 predicted gradient component= -0.1388116289E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3099904185E-01 0.7865187394E-01 4.037340415 after 29 steps, step: 0.0044755038 D,D2,D3,E+,E-,E,RMS= 0.29348E-01 0.29309E-01 0.29387E-01 -1035.75405359 -1035.75405358 -1035.75405360 0.598E-01 predicted gradient component= -0.1598436938E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2930862567E-01 0.5976319717E-01 5.767640547 after 30 steps, step: 0.0044575780 D,D2,D3,E+,E-,E,RMS= 0.26584E-01 0.26547E-01 0.26620E-01 -1035.75405359 -1035.75405359 -1035.75405360 0.805E-01 predicted gradient component= -0.1575699571E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2654716904E-01 0.8052262248E-01 10.40207577 after 31 steps, step: 0.0111810263 D,D2,D3,E+,E-,E,RMS= 0.24739E-01 0.24742E-01 0.24736E-01 -1035.75405359 -1035.75405359 -1035.75405360 0.949E-01 predicted gradient component= -0.1226680979E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2474177438E-01 0.9485500625E-01 7.296948997 after 32 steps, step: 0.0086468491 D,D2,D3,E+,E-,E,RMS= 0.23112E-01 0.22999E-01 0.23225E-01 -1035.75405359 -1035.75405359 -1035.75405360 0.668E-01 predicted gradient component= -0.1477928890E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2299939566E-01 0.6678992348E-01 7.575758687 after 33 steps, step: 0.0013619576 D,D2,D3,E+,E-,E,RMS= 0.19427E-01 0.19391E-01 0.19463E-01 -1035.75405359 -1035.75405359 -1035.75405360 0.654E-01 predicted gradient component= -0.1371063263E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1939107964E-01 0.6535919033E-01 18.60812339 after 34 steps, step: 0.0071861789 D,D2,D3,E+,E-,E,RMS= 0.16430E-01 0.16386E-01 0.16475E-01 -1035.75405359 -1035.75405359 -1035.75405360 0.909E-01 predicted gradient component= -0.1485886969E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1638604511E-01 0.9085210800E-01 18.33898604 after 35 steps, step: 0.0089977768 D,D2,D3,E+,E-,E,RMS= 0.92928E-02 0.92546E-02 0.93310E-02 -1035.75405360 -1035.75405360 -1035.75405360 0.100 predicted gradient component= -0.1351736501E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9254552991E-02 0.1003316154 77.05928237 after 36 steps, step: 0.0277902364 D,D2,D3,E+,E-,E,RMS= 0.10759E-02 0.10105E-02 0.11414E-02 -1035.75405360 -1035.75405360 -1035.75405360 0.223 predicted gradient component= -0.1289208740E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1010489643E-02 0.2230680729 815.8483766 after 37 steps, step: 0.0423336605 D,D2,D3,E+,E-,E,RMS= -0.11244E-01 -0.11271E-01 -0.11216E-01 -1035.75405361 -1035.75405361 -1035.75405360 0.156 predicted gradient component= -0.1449507181E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1127090536E-01 0.1555351188 108.9654700 after 38 steps, step: 0.0311526500 D,D2,D3,E+,E-,E,RMS= -0.30901E-01 -0.30948E-01 -0.30855E-01 -1035.75405362 -1035.75405362 -1035.75405360 0.164 predicted gradient component= -0.1599573807E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3094776341E-01 0.1642708809 63.58087266 after 39 steps, step: 0.0648584770 D,D2,D3,E+,E-,E,RMS= -0.49361E-01 -0.49398E-01 -0.49323E-01 -1035.75405362 -1035.75405362 -1035.75405360 0.276 predicted gradient component= -0.1379021342E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4939775694E-01 0.2757622364 37.34986096 after 40 steps, step: 0.0772879260 D,D2,D3,E+,E-,E,RMS= -0.80636E-01 -0.80722E-01 -0.80551E-01 -1035.75405364 -1035.75405364 -1035.75405360 0.284 predicted gradient component= -0.1259650162E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8072172892E-01 0.2842884669 38.80488241 after 41 steps, step: 0.1027068463 D,D2,D3,E+,E-,E,RMS= -0.14420 -0.14424 -0.14415 -1035.75405367 -1035.75405367 -1035.75405360 0.506 predicted gradient component= -0.1563194019E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1442395582 0.5060210775 44.03634487 after 42 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.21263 -0.21267 -0.21259 -1035.75405371 -1035.75405371 -1035.75405360 0.480 predicted gradient component= -0.1590478860E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2126748699 0.4800427211 32.17837243 after 43 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.28537 -0.28540 -0.28534 -1035.75405374 -1035.75405374 -1035.75405360 0.517 predicted gradient component= -0.1527951099E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2853964293 0.5174857488 25.48089321 after 44 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.36623 -0.36624 -0.36622 -1035.75405378 -1035.75405378 -1035.75405360 0.480 predicted gradient component= -0.1717808118E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3662368242 0.4802580536 22.07325686 after 45 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.46423 -0.46426 -0.46421 -1035.75405383 -1035.75405383 -1035.75405360 0.460 predicted gradient component= -0.1984972187E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4642596429 0.4601875506 21.11379273 after 46 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.57467 -0.57473 -0.57462 -1035.75405389 -1035.75405389 -1035.75405360 0.414 predicted gradient component= -0.2113438313E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5747250983 0.4142059090 19.22057270 after 47 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.69357 -0.69358 -0.69357 -1035.75405395 -1035.75405395 -1035.75405360 0.380 predicted gradient component= -0.1939497452E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6935758034 0.3801697130 17.13593591 after 48 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.84932 -0.84934 -0.84930 -1035.75405402 -1035.75405402 -1035.75405360 0.477 predicted gradient component= -0.2341948857E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8493404246 0.4772889777 18.33948045 after 49 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.99517 -0.99519 -0.99515 -1035.75405410 -1035.75405410 -1035.75405360 0.411 predicted gradient component= -0.2229398888E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9951853014 0.4108585102 14.65504731 after 50 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.1688 -1.1688 -1.1689 -1035.75405418 -1035.75405418 -1035.75405360 0.864 predicted gradient component= -0.2565911927E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.168785620 0.8635145372 14.85305055 after 51 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3358 -1.3358 -1.3358 -1035.75405427 -1035.75405427 -1035.75405360 0.683 predicted gradient component= -0.2415845302E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.335767225 0.6833132730 12.50080118 after 52 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5385 -1.5385 -1.5386 -1035.75405437 -1035.75405437 -1035.75405360 0.625 predicted gradient component= -0.2537490218E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.538532485 0.6248497998 13.17913409 after 53 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7737 -1.7737 -1.7738 -1035.75405449 -1035.75405449 -1035.75405360 0.613 predicted gradient component= -0.2858087100E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.773656859 0.6133459945 13.25647481 after 54 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.0041 -2.0041 -2.0041 -1035.75405460 -1035.75405460 -1035.75405360 0.444 predicted gradient component= -0.2883098205E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.004057568 0.4438162803 11.49671109 after 55 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.2826 -2.2825 -2.2826 -1035.75405474 -1035.75405474 -1035.75405360 1.40 predicted gradient component= -0.2789874998E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.282541887 1.400633294 12.20062249 after 56 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.5118 -2.5118 -2.5118 -1035.75405486 -1035.75405486 -1035.75405360 0.974 predicted gradient component= -0.2754632078E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.511804883 0.9740441152 9.127420584 after 57 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.7590 -2.7589 -2.7590 -1035.75405498 -1035.75405498 -1035.75405360 0.740 predicted gradient component= -0.3100240065E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.758922430 0.7401936295 8.957031346 after 58 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -3.0412 -3.0412 -3.0413 -1035.75405512 -1035.75405512 -1035.75405360 0.614 predicted gradient component= -0.3321929398E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.041177562 0.6144851400 9.281113218 after 59 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -3.3126 -3.3125 -3.3127 -1035.75405526 -1035.75405526 -1035.75405360 0.364 predicted gradient component= -0.3550439942E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.312538846 0.3635808816 8.191942681 after 60 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -3.5542 -3.5542 -3.5543 -1035.75405538 -1035.75405538 -1035.75405360 1.05 predicted gradient component= -0.3841478247E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.554160978 1.054922396 6.798288933 after 61 steps, step: 0.1509387519 D,D2,D3,E+,E-,E,RMS= -3.7063 -3.7062 -3.7064 -1035.75405545 -1035.75405545 -1035.75405360 0.360 predicted gradient component= -0.4052935765E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.706214443 0.3597844729 4.102662353 after 62 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -3.7745 -3.7745 -3.7746 -1035.75405549 -1035.75405549 -1035.75405360 0.330 predicted gradient component= -0.4037019607E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.774473464 0.3297247839 1.808438221 after 63 steps, step: 0.0480633765 D,D2,D3,E+,E-,E,RMS= -3.9251 -3.9250 -3.9252 -1035.75405556 -1035.75405556 -1035.75405360 0.494 predicted gradient component= -0.4381490726E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.925011715 0.4941868266 3.835358011 after 64 steps, step: 0.0772723880 D,D2,D3,E+,E-,E,RMS= -3.9912 -3.9911 -3.9913 -1035.75405560 -1035.75405559 -1035.75405360 0.832 predicted gradient component= -0.4927187547E-06 xmylbfgs> Eigenvalue, RMS, % change= -3.991138002 0.8324090956 1.656827866 after 65 steps, step: 0.0624882738 D,D2,D3,E+,E-,E,RMS= -4.0955 -4.0954 -4.0957 -1035.75405565 -1035.75405565 -1035.75405360 0.304 predicted gradient component= -0.4550884114E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.095434727 0.3042220831 2.546658232 after 66 steps, step: 0.0226964809 D,D2,D3,E+,E-,E,RMS= -4.1401 -4.1400 -4.1402 -1035.75405567 -1035.75405567 -1035.75405360 0.289 predicted gradient component= -0.4521325536E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.139996669 0.2889600705 1.076376278 after 67 steps, step: 0.0236862359 D,D2,D3,E+,E-,E,RMS= -4.2109 -4.2108 -4.2110 -1035.75405571 -1035.75405570 -1035.75405360 0.394 predicted gradient component= -0.4448565960E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.210784776 0.3942678554 1.681114333 after 68 steps, step: 0.0286760146 D,D2,D3,E+,E-,E,RMS= -4.2500 -4.2499 -4.2500 -1035.75405573 -1035.75405572 -1035.75405360 0.990 predicted gradient component= -0.3751665645E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.249873170 0.9901897501 0.9197543636 after 69 steps, step: 0.0517867142 D,D2,D3,E+,E-,E,RMS= -4.3748 -4.3747 -4.3750 -1035.75405579 -1035.75405579 -1035.75405360 0.284 predicted gradient component= -0.3965396900E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.374740619 0.2835431827 2.854282358 after 70 steps, step: 0.0174798734 D,D2,D3,E+,E-,E,RMS= -4.4376 -4.4375 -4.4377 -1035.75405582 -1035.75405582 -1035.75405360 0.233 predicted gradient component= -0.3902869139E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.437542919 0.2325651521 1.415249399 after 71 steps, step: 0.0274321674 D,D2,D3,E+,E-,E,RMS= -4.4937 -4.4936 -4.4938 -1035.75405585 -1035.75405585 -1035.75405360 0.288 predicted gradient component= -0.3780087354E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.493615267 0.2879914461 1.247822637 after 72 steps, step: 0.0394729517 D,D2,D3,E+,E-,E,RMS= -4.5003 -4.5002 -4.5003 -1035.75405585 -1035.75405585 -1035.75405360 0.643 predicted gradient component= -0.3637978807E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.500217726 0.6428560296 0.1467142052 after 73 steps, step: 0.0409057153 D,D2,D3,E+,E-,E,RMS= -4.5484 -4.5483 -4.5485 -1035.75405587 -1035.75405587 -1035.75405360 0.217 predicted gradient component= -0.3565219231E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.548332502 0.2172446799 1.057855295 after 74 steps, step: 0.0041440898 D,D2,D3,E+,E-,E,RMS= -4.5715 -4.5714 -4.5716 -1035.75405589 -1035.75405589 -1035.75405360 0.159 predicted gradient component= -0.3685727279E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.571397129 0.1591161895 0.5045421770 after 75 steps, step: 0.0055179270 D,D2,D3,E+,E-,E,RMS= -4.6057 -4.6057 -4.6058 -1035.75405590 -1035.75405590 -1035.75405360 0.250 predicted gradient component= -0.3539071258E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.605666462 0.2499260991 0.7440689293 after 76 steps, step: 0.0143453305 D,D2,D3,E+,E-,E,RMS= -4.6398 -4.6397 -4.6399 -1035.75405592 -1035.75405592 -1035.75405360 0.351 predicted gradient component= -0.3578861651E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.639687722 0.3511936634 0.7332661720 after 77 steps, step: 0.0210525514 D,D2,D3,E+,E-,E,RMS= -4.6806 -4.6806 -4.6807 -1035.75405594 -1035.75405594 -1035.75405360 0.237 predicted gradient component= -0.3501554602E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.680570729 0.2366464745 0.8734620030 after 78 steps, step: 0.0316656165 D,D2,D3,E+,E-,E,RMS= -4.7096 -4.7095 -4.7097 -1035.75405595 -1035.75405595 -1035.75405360 0.162 predicted gradient component= -0.3212790034E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.709509623 0.1624269093 0.6144778494 after 79 steps, step: 0.0139443670 D,D2,D3,E+,E-,E,RMS= -4.7400 -4.7399 -4.7400 -1035.75405597 -1035.75405597 -1035.75405360 0.204 predicted gradient component= -0.3423110684E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.739879840 0.2039881456 0.6407381324 after 80 steps, step: 0.0242448772 D,D2,D3,E+,E-,E,RMS= -4.7477 -4.7475 -4.7478 -1035.75405597 -1035.75405597 -1035.75405360 0.424 predicted gradient component= -0.3270770321E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.747543500 0.4235926060 0.1614236840 after 81 steps, step: 0.0210364451 D,D2,D3,E+,E-,E,RMS= -4.7687 -4.7686 -4.7687 -1035.75405598 -1035.75405598 -1035.75405360 0.187 predicted gradient component= -0.3291233952E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.768568767 0.1866877550 0.4409135781 after 82 steps, step: 0.0047025600 D,D2,D3,E+,E-,E,RMS= -4.7846 -4.7845 -4.7848 -1035.75405599 -1035.75405599 -1035.75405360 0.109 predicted gradient component= -0.3401510185E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.784528245 0.1091942571 0.3335642900 after 83 steps, step: 0.0049814128 D,D2,D3,E+,E-,E,RMS= -4.7960 -4.7959 -4.7961 -1035.75405600 -1035.75405600 -1035.75405360 0.115 predicted gradient component= -0.3473132892E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.795907220 0.1146774093 0.2372642963 after 84 steps, step: 0.0092360385 D,D2,D3,E+,E-,E,RMS= -4.8055 -4.8054 -4.8056 -1035.75405600 -1035.75405600 -1035.75405360 0.327 predicted gradient component= -0.3590230335E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.805436057 0.3265546534 0.1982928695 after 85 steps, step: 0.0177733930 D,D2,D3,E+,E-,E,RMS= -4.8206 -4.8205 -4.8208 -1035.75405601 -1035.75405601 -1035.75405360 0.100 predicted gradient component= -0.3140030458E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.820469392 0.1003666499 0.3118645447 after 86 steps, step: 0.0103478756 D,D2,D3,E+,E-,E,RMS= -4.8262 -4.8261 -4.8263 -1035.75405601 -1035.75405601 -1035.75405360 0.964E-01 predicted gradient component= -0.3291233952E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.826077935 0.9635861644E-01 0.1162132627 after 87 steps, step: 0.0042366793 D,D2,D3,E+,E-,E,RMS= -4.8342 -4.8341 -4.8343 -1035.75405602 -1035.75405602 -1035.75405360 0.124 predicted gradient component= -0.3080913302E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.834136296 0.1244652455 0.1666970161 after 88 steps, step: 0.0100926406 D,D2,D3,E+,E-,E,RMS= -4.8366 -4.8365 -4.8367 -1035.75405602 -1035.75405602 -1035.75405360 0.238 predicted gradient component= -0.2927436071E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.836490262 0.2380019580 0.4867095436E-01 after 89 steps, step: 0.0155596749 D,D2,D3,E+,E-,E,RMS= -4.8442 -4.8441 -4.8443 -1035.75405602 -1035.75405602 -1035.75405360 0.711E-01 predicted gradient component= -0.2584101821E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.844085806 0.7112076337E-01 0.1568003615 after 90 steps, step: 0.0019160001 D,D2,D3,E+,E-,E,RMS= -4.8465 -4.8464 -4.8466 -1035.75405602 -1035.75405602 -1035.75405360 0.595E-01 predicted gradient component= -0.2686419975E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.846383226 0.5947588969E-01 0.4740484135E-01 after 91 steps, step: 0.0016633108 D,D2,D3,E+,E-,E,RMS= -4.8493 -4.8492 -4.8494 -1035.75405602 -1035.75405602 -1035.75405360 0.687E-01 predicted gradient component= -0.2615934136E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.849223752 0.6871198900E-01 0.5857690996E-01 after 92 steps, step: 0.0038788763 D,D2,D3,E+,E-,E,RMS= -4.8529 -4.8527 -4.8530 -1035.75405603 -1035.75405603 -1035.75405360 0.157 predicted gradient component= -0.2638671504E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.852739515 0.1568253426 0.7244905043E-01 after 93 steps, step: 0.0081925799 D,D2,D3,E+,E-,E,RMS= -4.8567 -4.8566 -4.8568 -1035.75405603 -1035.75405603 -1035.75405360 0.708E-01 predicted gradient component= -0.2513615982E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.856590971 0.7083650782E-01 0.7930368683E-01 after 94 steps, step: 0.0060893453 D,D2,D3,E+,E-,E,RMS= -4.8585 -4.8584 -4.8586 -1035.75405603 -1035.75405603 -1035.75405360 0.531E-01 predicted gradient component= -0.2593196768E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.858354220 0.5312807136E-01 0.3629313292E-01 after 95 steps, step: 0.0018507692 D,D2,D3,E+,E-,E,RMS= -4.8610 -4.8608 -4.8611 -1035.75405603 -1035.75405603 -1035.75405360 0.609E-01 predicted gradient component= -0.2469278115E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.860796484 0.6088989539E-01 0.5024410349E-01 after 96 steps, step: 0.0043889295 D,D2,D3,E+,E-,E,RMS= -4.8632 -4.8631 -4.8633 -1035.75405603 -1035.75405603 -1035.75405360 0.137 predicted gradient component= -0.2440856406E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.863070983 0.1365436864 0.4677084513E-01 after 97 steps, step: 0.0082953758 D,D2,D3,E+,E-,E,RMS= -4.8657 -4.8656 -4.8659 -1035.75405603 -1035.75405603 -1035.75405360 0.665E-01 predicted gradient component= -0.2378328645E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.865625793 0.6651449339E-01 0.5250732556E-01 after 98 steps, step: 0.0029342954 D,D2,D3,E+,E-,E,RMS= -4.8674 -4.8672 -4.8675 -1035.75405603 -1035.75405603 -1035.75405360 0.446E-01 predicted gradient component= -0.2372644303E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.867241002 0.4460943997E-01 0.3318530903E-01 after 99 steps, step: 0.0036742209 D,D2,D3,E+,E-,E,RMS= -4.8684 -4.8683 -4.8685 -1035.75405603 -1035.75405603 -1035.75405360 0.500E-01 predicted gradient component= -0.2514752850E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.868285062 0.4995235131E-01 0.2144616156E-01 after 100 steps, step: 0.0029280444 D,D2,D3,E+,E-,E,RMS= -4.8702 -4.8701 -4.8703 -1035.75405604 -1035.75405603 -1035.75405360 0.105 predicted gradient component= -0.2479509931E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.870079752 0.1047367115 0.3685133691E-01 after 101 steps, step: 0.0083755900 D,D2,D3,E+,E-,E,RMS= -4.8718 -4.8717 -4.8719 -1035.75405604 -1035.75405604 -1035.75405360 0.477E-01 predicted gradient component= -0.2611386662E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.871721175 0.4768242205E-01 0.3369289078E-01 after 102 steps, step: 0.0047561114 D,D2,D3,E+,E-,E,RMS= -4.8725 -4.8724 -4.8726 -1035.75405604 -1035.75405604 -1035.75405360 0.329E-01 predicted gradient component= -0.2170281732E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.872387445 0.3291532345E-01 0.1367439618E-01 after 103 steps, step: 0.0008474256 D,D2,D3,E+,E-,E,RMS= -4.8735 -4.8734 -4.8736 -1035.75405604 -1035.75405604 -1035.75405360 0.326E-01 predicted gradient component= -0.2204387783E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.873362087 0.3263841279E-01 0.1999938012E-01 after 104 steps, step: 0.0018139154 D,D2,D3,E+,E-,E,RMS= -4.8738 -4.8737 -4.8740 -1035.75405604 -1035.75405604 -1035.75405360 0.943E-01 predicted gradient component= -0.2512479114E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.873717886 0.9427607632E-01 0.7300351176E-02 after 105 steps, step: 0.0041236263 D,D2,D3,E+,E-,E,RMS= -4.8747 -4.8746 -4.8748 -1035.75405604 -1035.75405604 -1035.75405360 0.354E-01 predicted gradient component= -0.2445403879E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.874627422 0.3538250598E-01 0.1865859194E-01 after 106 steps, step: 0.0005669315 D,D2,D3,E+,E-,E,RMS= -4.8751 -4.8750 -4.8753 -1035.75405604 -1035.75405604 -1035.75405360 0.210E-01 predicted gradient component= -0.2482920536E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.875002037 0.2096549784E-01 0.7684394283E-02 after 107 steps, step: 0.0015880784 D,D2,D3,E+,E-,E,RMS= -4.8753 -4.8752 -4.8754 -1035.75405604 -1035.75405604 -1035.75405360 0.217E-01 predicted gradient component= -0.2472688720E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.875229843 0.2165136582E-01 0.4672731805E-02 after 108 steps, step: 0.0015797502 D,D2,D3,E+,E-,E,RMS= -4.8758 -4.8757 -4.8759 -1035.75405604 -1035.75405604 -1035.75405360 0.281E-01 predicted gradient component= -0.2515889719E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.875655391 0.2809863246E-01 0.8728014429E-02 after 109 steps, step: 0.0026397282 D,D2,D3,E+,E-,E,RMS= -4.8756 -4.8756 -4.8757 -1035.75405604 -1035.75405604 -1035.75405360 0.739E-01 predicted gradient component= -0.2445403879E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.875555520 0.7390403660E-01 0.2048400892E-02 after 110 steps, step: 0.0033664780 D,D2,D3,E+,E-,E,RMS= -4.8763 -4.8762 -4.8764 -1035.75405604 -1035.75405604 -1035.75405360 0.200E-01 predicted gradient component= -0.2534079613E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.876163695 0.1996766373E-01 0.1247239271E-01 after 111 steps, step: 0.0012431790 D,D2,D3,E+,E-,E,RMS= -4.8764 -4.8763 -4.8765 -1035.75405604 -1035.75405604 -1035.75405360 0.156E-01 predicted gradient component= -0.2461320037E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.876282226 0.1555838247E-01 0.2430778764E-02 after 112 steps, step: 0.0003987352 D,D2,D3,E+,E-,E,RMS= -4.8767 -4.8766 -4.8768 -1035.75405604 -1035.75405604 -1035.75405360 0.213E-01 predicted gradient component= -0.2424940249E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.876564314 0.2128946981E-01 0.5784570418E-02 after 113 steps, step: 0.0011225610 D,D2,D3,E+,E-,E,RMS= -4.8770 -4.8769 -4.8771 -1035.75405604 -1035.75405604 -1035.75405360 0.269E-01 predicted gradient component= -0.2448814485E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.876872668 0.2685417497E-01 0.6322775929E-02 after 114 steps, step: 0.0014329508 D,D2,D3,E+,E-,E,RMS= -4.8772 -4.8771 -4.8774 -1035.75405604 -1035.75405604 -1035.75405360 0.264E-01 predicted gradient component= -0.2453361958E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.877126359 0.2637294572E-01 0.5201635535E-02 after 115 steps, step: 0.0020638337 D,D2,D3,E+,E-,E,RMS= -4.8774 -4.8773 -4.8776 -1035.75405604 -1035.75405604 -1035.75405360 0.177E-01 predicted gradient component= -0.2586375558E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.877324633 0.1771147983E-01 0.4065221374E-02 after 116 steps, step: 0.0006613038 D,D2,D3,E+,E-,E,RMS= -4.8776 -4.8775 -4.8777 -1035.75405604 -1035.75405604 -1035.75405360 0.198E-01 predicted gradient component= -0.2719389158E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.877541008 0.1977698052E-01 0.4436157853E-02 after 117 steps, step: 0.0010470408 D,D2,D3,E+,E-,E,RMS= -4.8779 -4.8778 -4.8781 -1035.75405604 -1035.75405604 -1035.75405360 0.270E-01 predicted gradient component= -0.2377191777E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.877792915 0.2700286056E-01 0.5164371729E-02 after 118 steps, step: 0.0019858386 D,D2,D3,E+,E-,E,RMS= -4.8782 -4.8781 -4.8783 -1035.75405604 -1035.75405604 -1035.75405360 0.260E-01 predicted gradient component= -0.2401066013E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878083692 0.2600155770E-01 0.5960888329E-02 after 119 steps, step: 0.0031060438 D,D2,D3,E+,E-,E,RMS= -4.8784 -4.8783 -4.8785 -1035.75405604 -1035.75405604 -1035.75405360 0.133E-01 predicted gradient component= -0.2626165951E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878283993 0.1332155783E-01 0.4105970645E-02 after 120 steps, step: 0.0008153143 D,D2,D3,E+,E-,E,RMS= -4.8785 -4.8784 -4.8786 -1035.75405604 -1035.75405604 -1035.75405360 0.124E-01 predicted gradient component= -0.2548858902E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878426965 0.1240261738E-01 0.2930682162E-02 after 121 steps, step: 0.0010169961 D,D2,D3,E+,E-,E,RMS= -4.8786 -4.8785 -4.8788 -1035.75405604 -1035.75405604 -1035.75405360 0.213E-01 predicted gradient component= -0.2560227585E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878503697 0.2132551748E-01 0.1572868393E-02 after 122 steps, step: 0.0010048641 D,D2,D3,E+,E-,E,RMS= -4.8787 -4.8786 -4.8789 -1035.75405604 -1035.75405604 -1035.75405360 0.107E-01 predicted gradient component= -0.2530669008E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878589161 0.1067609476E-01 0.1751820273E-02 after 123 steps, step: 0.0006053780 D,D2,D3,E+,E-,E,RMS= -4.8788 -4.8786 -4.8789 -1035.75405604 -1035.75405604 -1035.75405360 0.815E-02 predicted gradient component= -0.2507931640E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878646289 0.8152571123E-02 0.1170970741E-02 after 124 steps, step: 0.0006381957 D,D2,D3,E+,E-,E,RMS= -4.8788 -4.8787 -4.8789 -1035.75405604 -1035.75405604 -1035.75405360 0.104E-01 predicted gradient component= -0.2582964953E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878683321 0.1035258772E-01 0.7590662268E-03 after 125 steps, step: 0.0004771942 D,D2,D3,E+,E-,E,RMS= -4.8789 -4.8788 -4.8790 -1035.75405604 -1035.75405604 -1035.75405360 0.102E-01 predicted gradient component= -0.2528395271E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878750874 0.1019695040E-01 0.1384632977E-02 after 126 steps, step: 0.0009400066 D,D2,D3,E+,E-,E,RMS= -4.8789 -4.8788 -4.8789 -1035.75405604 -1035.75405604 -1035.75405360 0.168E-01 predicted gradient component= -0.2561364454E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878798815 0.1684472754E-01 0.9826400489E-03 after 127 steps, step: 0.0009679732 D,D2,D3,E+,E-,E,RMS= -4.8790 -4.8789 -4.8791 -1035.75405604 -1035.75405604 -1035.75405360 0.800E-02 predicted gradient component= -0.2543174560E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878850970 0.8000808635E-02 0.1068994588E-02 after 128 steps, step: 0.0003242691 D,D2,D3,E+,E-,E,RMS= -4.8790 -4.8789 -4.8792 -1035.75405604 -1035.75405604 -1035.75405360 0.667E-02 predicted gradient component= -0.2447677616E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878878488 0.6671417644E-02 0.5640402187E-03 after 129 steps, step: 0.0002120802 D,D2,D3,E+,E-,E,RMS= -4.8790 -4.8789 -4.8791 -1035.75405604 -1035.75405604 -1035.75405360 0.823E-02 predicted gradient component= -0.2473825589E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878912457 0.8233093267E-02 0.6962352337E-03 after 130 steps, step: 0.0004224150 D,D2,D3,E+,E-,E,RMS= -4.8790 -4.8789 -4.8791 -1035.75405604 -1035.75405604 -1035.75405360 0.134E-01 predicted gradient component= -0.2884235073E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878944044 0.1342489432E-01 0.6474162618E-03 after 131 steps, step: 0.0008499854 D,D2,D3,E+,E-,E,RMS= -4.8791 -4.8790 -4.8791 -1035.75405604 -1035.75405604 -1035.75405360 0.599E-02 predicted gradient component= -0.2689830580E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878974248 0.5992127468E-02 0.6190618544E-03 after 132 steps, step: 0.0002150130 D,D2,D3,E+,E-,E,RMS= -4.8791 -4.8790 -4.8792 -1035.75405604 -1035.75405604 -1035.75405360 0.469E-02 predicted gradient component= -0.2507931640E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.878988822 0.4691605102E-02 0.2987098833E-03 after 133 steps, step: 0.0002127401 D,D2,D3,E+,E-,E,RMS= -4.8791 -4.8790 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.517E-02 predicted gradient component= -0.2612523531E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879000697 0.5166176831E-02 0.2433802946E-03 after 134 steps, step: 0.0002789920 D,D2,D3,E+,E-,E,RMS= -4.8791 -4.8790 -4.8792 -1035.75405604 -1035.75405604 -1035.75405360 0.966E-02 predicted gradient component= -0.2589786163E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879012075 0.9655111697E-02 0.2332125472E-03 after 135 steps, step: 0.0006009994 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8790 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.375E-02 predicted gradient component= -0.2559090717E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879024821 0.3752393742E-02 0.2612380424E-03 after 136 steps, step: 0.0000810359 D,D2,D3,E+,E-,E,RMS= -4.8791 -4.8790 -4.8792 -1035.75405604 -1035.75405604 -1035.75405360 0.361E-02 predicted gradient component= -0.2540900823E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879031803 0.3613998398E-02 0.1431041356E-03 after 137 steps, step: 0.0001228946 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8790 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.445E-02 predicted gradient component= -0.2509068509E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879040180 0.4450462011E-02 0.1716869115E-03 after 138 steps, step: 0.0002136679 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.857E-02 predicted gradient component= -0.2610249794E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879053550 0.8572035467E-02 0.2740277167E-03 after 139 steps, step: 0.0005484307 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.549E-02 predicted gradient component= -0.2759179552E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879066042 0.5493831244E-02 0.2560369076E-03 after 140 steps, step: 0.0004199131 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.331E-02 predicted gradient component= -0.2620481609E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879072394 0.3307331487E-02 0.1301874519E-03 after 141 steps, step: 0.0000549815 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.312E-02 predicted gradient component= -0.2667093213E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879080094 0.3115178141E-02 0.1578164419E-03 after 142 steps, step: 0.0001505598 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.420E-02 predicted gradient component= -0.2554543244E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879088797 0.4195824263E-02 0.1783873108E-03 after 143 steps, step: 0.0002694358 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.720E-02 predicted gradient component= -0.2737579052E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879096586 0.7195843165E-02 0.1596326379E-03 after 144 steps, step: 0.0007007193 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.298E-02 predicted gradient component= -0.2814886102E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879103710 0.2980764175E-02 0.1460049172E-03 after 145 steps, step: 0.0000792646 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.218E-02 predicted gradient component= -0.2861497705E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879105565 0.2179961003E-02 0.3802937312E-04 after 146 steps, step: 0.0000431924 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.186E-02 predicted gradient component= -0.2544311428E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879108782 0.1858708369E-02 0.6592664326E-04 after 147 steps, step: 0.0001017008 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.528E-02 predicted gradient component= -0.2382876119E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879111405 0.5279024100E-02 0.5376222269E-04 after 148 steps, step: 0.0003643866 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.242E-02 predicted gradient component= -0.2701199264E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879114794 0.2420752203E-02 0.6946421772E-04 after 149 steps, step: 0.0000963596 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.164E-02 predicted gradient component= -0.2690967449E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879116841 0.1644513301E-02 0.4194411109E-04 after 150 steps, step: 0.0001689859 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.168E-02 predicted gradient component= -0.2546585165E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879118094 0.1679663566E-02 0.2569338575E-04 after 151 steps, step: 0.0001303568 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.542E-02 predicted gradient component= -0.2585238690E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879119021 0.5422548791E-02 0.1898989823E-04 after 152 steps, step: 0.0002207326 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.168E-02 predicted gradient component= -0.2827391654E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879122087 0.1676283789E-02 0.6283657497E-04 after 153 steps, step: 0.0000675409 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.132E-02 predicted gradient component= -0.2492015483E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879123429 0.1317910173E-02 0.2749815446E-04 after 154 steps, step: 0.0000503569 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.190E-02 predicted gradient component= -0.2814886102E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879125148 0.1898264825E-02 0.3524479316E-04 after 155 steps, step: 0.0001012173 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.288E-02 predicted gradient component= -0.2744400263E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879127047 0.2877377765E-02 0.3892153824E-04 after 156 steps, step: 0.0001349112 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.177E-02 predicted gradient component= -0.2532942744E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879128769 0.1771762519E-02 0.3528707408E-04 after 157 steps, step: 0.0001377852 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.963E-03 predicted gradient component= -0.2573870006E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879129484 0.9630272189E-03 0.1466123024E-04 after 158 steps, step: 0.0000248240 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.968E-03 predicted gradient component= -0.2773958840E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879130017 0.9681907145E-03 0.1091034741E-04 after 159 steps, step: 0.0000339547 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.140E-02 predicted gradient component= -0.2828528523E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879130634 0.1403809652E-02 0.1265811665E-04 after 160 steps, step: 0.0000601350 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.110E-02 predicted gradient component= -0.2622755346E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879131419 0.1101778233E-02 0.1607990981E-04 after 161 steps, step: 0.0000881724 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.878E-03 predicted gradient component= -0.2719389158E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879131950 0.8781846570E-03 0.1089616325E-04 after 162 steps, step: 0.0000463665 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.113E-02 predicted gradient component= -0.2626165951E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879132564 0.1129525553E-02 0.1258000110E-04 after 163 steps, step: 0.0000889379 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.114E-02 predicted gradient component= -0.2606839189E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879133073 0.1135620454E-02 0.1042591482E-04 after 164 steps, step: 0.0000718878 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.756E-03 predicted gradient component= -0.2688693712E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879133515 0.7563673518E-03 0.9070803370E-05 after 165 steps, step: 0.0000429010 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.986E-03 predicted gradient component= -0.2557953849E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879133885 0.9861009201E-03 0.7582222931E-05 after 166 steps, step: 0.0000719112 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.836E-03 predicted gradient component= -0.2675051292E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879134157 0.8362144182E-03 0.5562697554E-05 after 167 steps, step: 0.0000284533 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.800E-03 predicted gradient component= -0.2614797268E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879134369 0.7995470473E-03 0.4344672651E-05 after 168 steps, step: 0.0000175907 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.117E-02 predicted gradient component= -0.2687556844E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879134780 0.1170017523E-02 0.8427467690E-05 after 169 steps, step: 0.0000836713 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.139E-02 predicted gradient component= -0.2619344741E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879134871 0.1387434235E-02 0.1874440493E-05 after 170 steps, step: 0.0000629254 D,D2,D3,E+,E-,E,RMS= -4.8792 -4.8791 -4.8793 -1035.75405604 -1035.75405604 -1035.75405360 0.503E-03 predicted gradient component= -0.2711431080E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879135083 0.5034655533E-03 0.4340946975E-05 after 171 steps, step: 0.0000223103 D,D2,D3,E+,E-,E,RMS= -4.8793 -4.8791 -4.8794 -1035.75405604 -1035.75405604 -1035.75405360 0.329E-03 predicted gradient component= -0.2481783667E-06 xmylbfgs> Eigenvalue, RMS, % change= -4.879135181 0.3290569623E-03 0.1998367939E-05 after 172 steps, step: 0.0000096048 xmylbfgs> Smallest eigenvalue converged in 172 steps. Eigenvalue= -4.8791352 RMS force= 0.0003291 % change= 0.19984E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001859927 beig> Overlap with previous vector= 2.2091060 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.318385E-08 -0.487914E+01 -0.652545E-09 0.110000E+00 0.599765E-04 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1035.754054 0.7905621330E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0006702130 mylbfgs> Final energy is -1035.7540535998032 bfgsts> RMS grad= 0.0000008 subspace grad= 0.0000008 unscaled EF step length= 0.0000000 Converged to TS (number of iterations): 1 DNEB run yielded 1 true transition state(s) time= 14.81 Energies: -1035.7540535998032 >>>>> Path run for ts 3 ... bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> projections of step onto directions of minima 1 and 2 are: 0.7764083875 -0.6611365295 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.487914E+01 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1035.75405359980 -1016.51815049018 -927.628652386141 19.2359031096266 golden> energy at ts, C and D and diff= -1035.75405359980 -1032.91899912476 -1016.51815053080 2.83505447504126 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.44571701428 -1032.91899913141 0.308336585527286 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.75715414380 -1035.44571701520 -0.310054399983528E-02 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77328888456 -1035.75715414386 -0.192352847609527E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.76404291579 -1035.77328888454 -0.192352847323036E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77328888455 -1035.77441642840 -0.203628285951254E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77441642841 -1035.77136180539 -0.203628286058120E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77470819960 -1035.77441642840 -0.206545997989451E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77440573060 -1035.77470819961 -0.206545998084948E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77470819961 -1035.77471961877 -0.206660189676313E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77471961878 -1035.77465288774 -0.206660189778631E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77473217622 -1035.77471961877 -0.206785764128199E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77472936351 -1035.77473217623 -0.206785764221422E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77473217622 -1035.77472990357 -0.206785764123651E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77473204219 -1035.77473217622 -0.206785764216875E-01 path> golden section + pushoff, energy, delta, step: -1035.77473217622 -0.206785764216875E-01 0.130196863313674 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1035.774732 0.1853640730 after 0 steps energy increase: -1035.77473198074 to -1030.81448925313 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1035.786135 0.1294199469 after 1 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1035.795620 0.2059824903E-01 after 2 steps, step: 0.39641E-02 mylbfgs> Energy and RMS force= -1035.796054 0.1934965099E-01 after 3 steps, step: 0.66235E-03 mylbfgs> Energy and RMS force= -1035.798242 0.4243922210E-01 after 4 steps, step: 0.43863E-02 mylbfgs> Energy and RMS force= -1035.802393 0.7844073326E-01 after 5 steps, step: 0.10574E-01 mylbfgs> Energy and RMS force= -1035.808624 0.1265173335 after 6 steps, step: 0.23873E-01 mylbfgs> Energy and RMS force= -1035.818579 0.1159762600 after 7 steps, step: 0.25457E-01 mylbfgs> Energy and RMS force= -1035.843915 0.1506581481 after 8 steps, step: 0.57143E-01 mylbfgs> Energy and RMS force= -1035.886439 0.2978103918 after 9 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.920743 0.5171523420 after 10 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.059517 0.5661913086 after 11 steps, step: 0.56940E-01 mylbfgs> Energy and RMS force= -1036.234901 0.6244237805 after 12 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.528858 0.5002104131 after 13 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.618575 0.8466550706 after 14 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.731726 0.4278156061 after 15 steps, step: 0.71838E-01 energy increase: -1036.73172578885 to -1036.37107551131 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1036.766559 0.3443396761 after 16 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1036.820307 0.1865621150 after 17 steps, step: 0.16013E-01 mylbfgs> Energy and RMS force= -1036.852124 0.1704317194 after 18 steps, step: 0.84697E-02 mylbfgs> Energy and RMS force= -1036.912173 0.1766408998 after 19 steps, step: 0.34774E-01 mylbfgs> Energy and RMS force= -1036.987606 0.1899783047 after 20 steps, step: 0.79031E-01 mylbfgs> Energy and RMS force= -1036.995360 0.3449187955 after 21 steps, step: 0.97739E-01 mylbfgs> Energy and RMS force= -1037.049324 0.1291927409 after 22 steps, step: 0.36025E-01 mylbfgs> Energy and RMS force= -1037.069762 0.8266945610E-01 after 23 steps, step: 0.12016E-01 mylbfgs> Energy and RMS force= -1037.091245 0.2353675474 after 24 steps, step: 0.68133E-01 mylbfgs> Energy and RMS force= -1037.106342 0.1794106491 after 25 steps, step: 0.21310E-01 mylbfgs> Energy and RMS force= -1037.115253 0.7583113456E-01 after 26 steps, step: 0.35624E-02 mylbfgs> Energy and RMS force= -1037.120738 0.5833380141E-01 after 27 steps, step: 0.12322E-01 mylbfgs> Energy and RMS force= -1037.127430 0.7355643530E-01 after 28 steps, step: 0.16902E-01 mylbfgs> Energy and RMS force= -1037.134386 0.1413423407 after 29 steps, step: 0.30233E-01 mylbfgs> Energy and RMS force= -1037.142272 0.6842046805E-01 after 30 steps, step: 0.12063E-01 mylbfgs> Energy and RMS force= -1037.146728 0.6312134437E-01 after 31 steps, step: 0.67287E-02 mylbfgs> Energy and RMS force= -1037.152280 0.7150122878E-01 after 32 steps, step: 0.79339E-02 mylbfgs> Energy and RMS force= -1037.158796 0.9319654456E-01 after 33 steps, step: 0.11815E-01 mylbfgs> Energy and RMS force= -1037.165488 0.6294578068E-01 after 34 steps, step: 0.11674E-01 mylbfgs> Energy and RMS force= -1037.172035 0.7036808770E-01 after 35 steps, step: 0.15823E-01 mylbfgs> Energy and RMS force= -1037.179475 0.1003347826 after 36 steps, step: 0.20341E-01 mylbfgs> Energy and RMS force= -1037.188400 0.9696253649E-01 after 37 steps, step: 0.18886E-01 mylbfgs> Energy and RMS force= -1037.197274 0.8879583683E-01 after 38 steps, step: 0.25516E-01 mylbfgs> Energy and RMS force= -1037.201073 0.8895338393E-01 after 39 steps, step: 0.10873E-01 mylbfgs> Energy and RMS force= -1037.203665 0.4927616629E-01 after 40 steps, step: 0.66787E-02 mylbfgs> Energy and RMS force= -1037.205957 0.4374608518E-01 after 41 steps, step: 0.50436E-02 mylbfgs> Energy and RMS force= -1037.209110 0.4968674853E-01 after 42 steps, step: 0.91645E-02 mylbfgs> Energy and RMS force= -1037.211887 0.8366513041E-01 after 43 steps, step: 0.12519E-01 mylbfgs> Energy and RMS force= -1037.214632 0.4027739263E-01 after 44 steps, step: 0.10986E-01 mylbfgs> Energy and RMS force= -1037.215955 0.3157715776E-01 after 45 steps, step: 0.32121E-02 mylbfgs> Energy and RMS force= -1037.218099 0.4457055877E-01 after 46 steps, step: 0.87716E-02 mylbfgs> Energy and RMS force= -1037.219929 0.7373920738E-01 after 47 steps, step: 0.82378E-02 mylbfgs> Energy and RMS force= -1037.222264 0.4765292394E-01 after 48 steps, step: 0.63567E-02 mylbfgs> Energy and RMS force= -1037.224627 0.3124422695E-01 after 49 steps, step: 0.95150E-02 mylbfgs> Energy and RMS force= -1037.225654 0.3870655463E-01 after 50 steps, step: 0.48280E-02 mylbfgs> Energy and RMS force= -1037.226898 0.3369948267E-01 after 51 steps, step: 0.47102E-02 mylbfgs> Energy and RMS force= -1037.228528 0.4286478982E-01 after 52 steps, step: 0.97889E-02 mylbfgs> Energy and RMS force= -1037.229619 0.4241872814E-01 after 53 steps, step: 0.54246E-02 mylbfgs> Energy and RMS force= -1037.230506 0.2987284266E-01 after 54 steps, step: 0.13056E-02 mylbfgs> Energy and RMS force= -1037.231954 0.3051988335E-01 after 55 steps, step: 0.50788E-02 mylbfgs> Energy and RMS force= -1037.233481 0.3721274286E-01 after 56 steps, step: 0.74440E-02 mylbfgs> Energy and RMS force= -1037.234133 0.8424752908E-01 after 57 steps, step: 0.18098E-01 mylbfgs> Energy and RMS force= -1037.236275 0.2780244728E-01 after 58 steps, step: 0.32527E-02 mylbfgs> Energy and RMS force= -1037.236976 0.2371980697E-01 after 59 steps, step: 0.14124E-02 mylbfgs> Energy and RMS force= -1037.238131 0.2941561634E-01 after 60 steps, step: 0.69362E-02 mylbfgs> Energy and RMS force= -1037.239012 0.5696968561E-01 after 61 steps, step: 0.91052E-02 mylbfgs> Energy and RMS force= -1037.240082 0.2656613579E-01 after 62 steps, step: 0.53129E-02 mylbfgs> Energy and RMS force= -1037.240677 0.1928521927E-01 after 63 steps, step: 0.33964E-02 mylbfgs> Energy and RMS force= -1037.241314 0.2571044376E-01 after 64 steps, step: 0.40101E-02 mylbfgs> Energy and RMS force= -1037.242160 0.3674935136E-01 after 65 steps, step: 0.65825E-02 mylbfgs> Energy and RMS force= -1037.243028 0.2550004596E-01 after 66 steps, step: 0.63489E-02 mylbfgs> Energy and RMS force= -1037.243724 0.2144297786E-01 after 67 steps, step: 0.43407E-02 mylbfgs> Energy and RMS force= -1037.244391 0.2492190521E-01 after 68 steps, step: 0.42886E-02 mylbfgs> Energy and RMS force= -1037.245015 0.2769512962E-01 after 69 steps, step: 0.49634E-02 mylbfgs> Energy and RMS force= -1037.245612 0.2720587143E-01 after 70 steps, step: 0.72774E-02 mylbfgs> Energy and RMS force= -1037.246042 0.1641367276E-01 after 71 steps, step: 0.29456E-02 mylbfgs> Energy and RMS force= -1037.246328 0.1745711995E-01 after 72 steps, step: 0.20184E-02 mylbfgs> Energy and RMS force= -1037.246831 0.2051780096E-01 after 73 steps, step: 0.41517E-02 mylbfgs> Energy and RMS force= -1037.246778 0.5556973089E-01 after 74 steps, step: 0.82345E-02 mylbfgs> Energy and RMS force= -1037.247536 0.1576668610E-01 after 75 steps, step: 0.12541E-02 mylbfgs> Energy and RMS force= -1037.247735 0.1202672936E-01 after 76 steps, step: 0.93250E-03 mylbfgs> Energy and RMS force= -1037.248057 0.1637697604E-01 after 77 steps, step: 0.29062E-02 mylbfgs> Energy and RMS force= -1037.248408 0.2339196606E-01 after 78 steps, step: 0.40531E-02 mylbfgs> Energy and RMS force= -1037.248812 0.1750317623E-01 after 79 steps, step: 0.63568E-02 mylbfgs> Energy and RMS force= -1037.249138 0.1317363796E-01 after 80 steps, step: 0.27649E-02 mylbfgs> Energy and RMS force= -1037.249564 0.1991294259E-01 after 81 steps, step: 0.48540E-02 mylbfgs> Energy and RMS force= -1037.249804 0.2907236823E-01 after 82 steps, step: 0.42044E-02 mylbfgs> Energy and RMS force= -1037.250104 0.1787868083E-01 after 83 steps, step: 0.16715E-02 mylbfgs> Energy and RMS force= -1037.250545 0.1575599663E-01 after 84 steps, step: 0.45543E-02 mylbfgs> Energy and RMS force= -1037.250788 0.1828716322E-01 after 85 steps, step: 0.30298E-02 mylbfgs> Energy and RMS force= -1037.251228 0.3994268635E-01 after 86 steps, step: 0.10481E-01 mylbfgs> Energy and RMS force= -1037.251788 0.1701074205E-01 after 87 steps, step: 0.50826E-02 mylbfgs> Energy and RMS force= -1037.252058 0.1439179563E-01 after 88 steps, step: 0.10191E-02 mylbfgs> Energy and RMS force= -1037.252505 0.2076579833E-01 after 89 steps, step: 0.38451E-02 mylbfgs> Energy and RMS force= -1037.252793 0.3667978023E-01 after 90 steps, step: 0.69013E-02 mylbfgs> Energy and RMS force= -1037.253210 0.2112445424E-01 after 91 steps, step: 0.30992E-02 mylbfgs> Energy and RMS force= -1037.253745 0.1705215114E-01 after 92 steps, step: 0.75136E-02 mylbfgs> Energy and RMS force= -1037.254076 0.2042781075E-01 after 93 steps, step: 0.52440E-02 mylbfgs> Energy and RMS force= -1037.254896 0.2249325047E-01 after 94 steps, step: 0.12050E-01 energy increase: -1037.25489640009 to -1037.25270958318 decreasing step to 0.23014381E-02 mylbfgs> Energy and RMS force= -1037.255068 0.2152210492E-01 after 95 steps, step: 0.23014E-02 mylbfgs> Energy and RMS force= -1037.255746 0.1723987244E-01 after 96 steps, step: 0.11682E-01 mylbfgs> Energy and RMS force= -1037.256307 0.1939001335E-01 after 97 steps, step: 0.87391E-02 mylbfgs> Energy and RMS force= -1037.256388 0.4042186832E-01 after 98 steps, step: 0.11987E-01 mylbfgs> Energy and RMS force= -1037.256857 0.1020143673E-01 after 99 steps, step: 0.57454E-02 mylbfgs> Energy and RMS force= -1037.256933 0.9379541389E-02 after 100 steps, step: 0.13605E-02 mylbfgs> Energy and RMS force= -1037.257198 0.1163613943E-01 after 101 steps, step: 0.21229E-02 mylbfgs> Energy and RMS force= -1037.257230 0.3353152673E-01 after 102 steps, step: 0.49368E-02 mylbfgs> Energy and RMS force= -1037.257501 0.1064191598E-01 after 103 steps, step: 0.21130E-02 mylbfgs> Energy and RMS force= -1037.257582 0.7254697937E-02 after 104 steps, step: 0.29658E-02 mylbfgs> Energy and RMS force= -1037.257685 0.8554881852E-02 after 105 steps, step: 0.43991E-02 mylbfgs> Energy and RMS force= -1037.257808 0.1283366209E-01 after 106 steps, step: 0.36426E-02 mylbfgs> Energy and RMS force= -1037.257923 0.1051586807E-01 after 107 steps, step: 0.39190E-02 mylbfgs> Energy and RMS force= -1037.258004 0.6344199242E-02 after 108 steps, step: 0.20001E-02 mylbfgs> Energy and RMS force= -1037.258090 0.8061182084E-02 after 109 steps, step: 0.30213E-02 mylbfgs> Energy and RMS force= -1037.258177 0.1273189367E-01 after 110 steps, step: 0.13727E-02 mylbfgs> Energy and RMS force= -1037.258336 0.1219739678E-01 after 111 steps, step: 0.25987E-02 mylbfgs> Energy and RMS force= -1037.258508 0.1980704622E-01 after 112 steps, step: 0.69974E-02 mylbfgs> Energy and RMS force= -1037.258677 0.8692628286E-02 after 113 steps, step: 0.65673E-02 mylbfgs> Energy and RMS force= -1037.258747 0.6981621359E-02 after 114 steps, step: 0.14191E-02 mylbfgs> Energy and RMS force= -1037.258845 0.9209059715E-02 after 115 steps, step: 0.19452E-02 mylbfgs> Energy and RMS force= -1037.258918 0.1609691249E-01 after 116 steps, step: 0.30545E-02 mylbfgs> Energy and RMS force= -1037.259013 0.8322436757E-02 after 117 steps, step: 0.11821E-02 mylbfgs> Energy and RMS force= -1037.259105 0.7167366590E-02 after 118 steps, step: 0.22637E-02 mylbfgs> Energy and RMS force= -1037.259173 0.8211226049E-02 after 119 steps, step: 0.17088E-02 mylbfgs> Energy and RMS force= -1037.259221 0.2510770498E-01 after 120 steps, step: 0.51880E-02 mylbfgs> Energy and RMS force= -1037.259382 0.7601945138E-02 after 121 steps, step: 0.20720E-02 mylbfgs> Energy and RMS force= -1037.259434 0.5809603577E-02 after 122 steps, step: 0.14437E-02 mylbfgs> Energy and RMS force= -1037.259509 0.7291553366E-02 after 123 steps, step: 0.24104E-02 mylbfgs> Energy and RMS force= -1037.259593 0.1182103905E-01 after 124 steps, step: 0.27613E-02 mylbfgs> Energy and RMS force= -1037.259676 0.8062688508E-02 after 125 steps, step: 0.32047E-02 mylbfgs> Energy and RMS force= -1037.259731 0.5785522997E-02 after 126 steps, step: 0.11365E-02 mylbfgs> Energy and RMS force= -1037.259806 0.7869618760E-02 after 127 steps, step: 0.19569E-02 mylbfgs> Energy and RMS force= -1037.259879 0.1061608940E-01 after 128 steps, step: 0.19964E-02 mylbfgs> Energy and RMS force= -1037.259982 0.8197128880E-02 after 129 steps, step: 0.36756E-02 mylbfgs> Energy and RMS force= -1037.260006 0.1902216638E-01 after 130 steps, step: 0.50524E-02 mylbfgs> Energy and RMS force= -1037.260096 0.6519702883E-02 after 131 steps, step: 0.63411E-03 mylbfgs> Energy and RMS force= -1037.260129 0.5572141952E-02 after 132 steps, step: 0.27784E-03 mylbfgs> Energy and RMS force= -1037.260202 0.7554138139E-02 after 133 steps, step: 0.15126E-02 mylbfgs> Energy and RMS force= -1037.260278 0.9887250958E-02 after 134 steps, step: 0.25842E-02 mylbfgs> Energy and RMS force= -1037.260350 0.9483723785E-02 after 135 steps, step: 0.44809E-02 mylbfgs> Energy and RMS force= -1037.260413 0.5704806785E-02 after 136 steps, step: 0.10290E-02 mylbfgs> Energy and RMS force= -1037.260481 0.7711390273E-02 after 137 steps, step: 0.18197E-02 mylbfgs> Energy and RMS force= -1037.260538 0.9751318986E-02 after 138 steps, step: 0.20046E-02 mylbfgs> Energy and RMS force= -1037.260625 0.8643408747E-02 after 139 steps, step: 0.40758E-02 mylbfgs> Energy and RMS force= -1037.260696 0.6526366754E-02 after 140 steps, step: 0.22141E-02 mylbfgs> Energy and RMS force= -1037.260759 0.7381953556E-02 after 141 steps, step: 0.20458E-02 mylbfgs> Energy and RMS force= -1037.260810 0.8443505908E-02 after 142 steps, step: 0.16410E-02 mylbfgs> Energy and RMS force= -1037.260881 0.6949324684E-02 after 143 steps, step: 0.21629E-02 mylbfgs> Energy and RMS force= -1037.260969 0.1301936117E-01 after 144 steps, step: 0.47283E-02 mylbfgs> Energy and RMS force= -1037.261042 0.9130906234E-02 after 145 steps, step: 0.28859E-02 mylbfgs> Energy and RMS force= -1037.261082 0.6513865340E-02 after 146 steps, step: 0.71781E-03 mylbfgs> Energy and RMS force= -1037.261143 0.6365472134E-02 after 147 steps, step: 0.22142E-02 mylbfgs> Energy and RMS force= -1037.261182 0.8399825803E-02 after 148 steps, step: 0.20378E-02 mylbfgs> Energy and RMS force= -1037.261224 0.7355611819E-02 after 149 steps, step: 0.14992E-02 mylbfgs> Energy and RMS force= -1037.261306 0.1185335540E-01 after 150 steps, step: 0.50018E-02 mylbfgs> Energy and RMS force= -1037.261354 0.9810328249E-02 after 151 steps, step: 0.27704E-02 mylbfgs> Energy and RMS force= -1037.261392 0.5835286046E-02 after 152 steps, step: 0.70166E-03 mylbfgs> Energy and RMS force= -1037.261453 0.5783220908E-02 after 153 steps, step: 0.79922E-03 mylbfgs> Energy and RMS force= -1037.261513 0.7221679723E-02 after 154 steps, step: 0.22943E-02 mylbfgs> Energy and RMS force= -1037.261564 0.1631687150E-01 after 155 steps, step: 0.47644E-02 mylbfgs> Energy and RMS force= -1037.261650 0.5674768875E-02 after 156 steps, step: 0.35509E-02 mylbfgs> Energy and RMS force= -1037.261684 0.4501458725E-02 after 157 steps, step: 0.13901E-02 mylbfgs> Energy and RMS force= -1037.261731 0.6640295605E-02 after 158 steps, step: 0.22646E-02 mylbfgs> Energy and RMS force= -1037.261772 0.1268223679E-01 after 159 steps, step: 0.34946E-02 mylbfgs> Energy and RMS force= -1037.261832 0.7405501317E-02 after 160 steps, step: 0.11069E-02 mylbfgs> Energy and RMS force= -1037.261913 0.6683056390E-02 after 161 steps, step: 0.22345E-02 mylbfgs> Energy and RMS force= -1037.261977 0.8244394820E-02 after 162 steps, step: 0.24545E-02 mylbfgs> Energy and RMS force= -1037.262120 0.1350214374E-01 after 163 steps, step: 0.71532E-02 mylbfgs> Energy and RMS force= -1037.262205 0.1847443479E-01 after 164 steps, step: 0.12052E-01 mylbfgs> Energy and RMS force= -1037.262330 0.6938359538E-02 after 165 steps, step: 0.10174E-02 mylbfgs> Energy and RMS force= -1037.262387 0.6109826694E-02 after 166 steps, step: 0.79673E-03 mylbfgs> Energy and RMS force= -1037.262439 0.7044327913E-02 after 167 steps, step: 0.21717E-02 mylbfgs> Energy and RMS force= -1037.262478 0.1865741877E-01 after 168 steps, step: 0.55228E-02 mylbfgs> Energy and RMS force= -1037.262574 0.6023464034E-02 after 169 steps, step: 0.22643E-02 mylbfgs> Energy and RMS force= -1037.262607 0.4548459868E-02 after 170 steps, step: 0.12398E-02 mylbfgs> Energy and RMS force= -1037.262644 0.5379809721E-02 after 171 steps, step: 0.19741E-02 mylbfgs> Energy and RMS force= -1037.262690 0.1052358177E-01 after 172 steps, step: 0.33014E-02 mylbfgs> Energy and RMS force= -1037.262751 0.6226561152E-02 after 173 steps, step: 0.31309E-02 mylbfgs> Energy and RMS force= -1037.262803 0.4804024476E-02 after 174 steps, step: 0.20155E-02 mylbfgs> Energy and RMS force= -1037.262853 0.7860629846E-02 after 175 steps, step: 0.27725E-02 mylbfgs> Energy and RMS force= -1037.262896 0.7534082496E-02 after 176 steps, step: 0.21756E-02 mylbfgs> Energy and RMS force= -1037.262933 0.5393103042E-02 after 177 steps, step: 0.81960E-03 mylbfgs> Energy and RMS force= -1037.262998 0.6805385735E-02 after 178 steps, step: 0.35203E-02 mylbfgs> Energy and RMS force= -1037.263021 0.9473777847E-02 after 179 steps, step: 0.20697E-02 mylbfgs> Energy and RMS force= -1037.263048 0.5606684878E-02 after 180 steps, step: 0.62842E-03 mylbfgs> Energy and RMS force= -1037.263089 0.4496206941E-02 after 181 steps, step: 0.21859E-02 mylbfgs> Energy and RMS force= -1037.263113 0.5119116648E-02 after 182 steps, step: 0.13941E-02 mylbfgs> Energy and RMS force= -1037.263185 0.7512640536E-02 after 183 steps, step: 0.41478E-02 mylbfgs> Energy and RMS force= -1037.263141 0.2293528027E-01 after 184 steps, step: 0.81705E-02 mylbfgs> Energy and RMS force= -1037.263281 0.5223688346E-02 after 185 steps, step: 0.23973E-02 mylbfgs> Energy and RMS force= -1037.263304 0.3826546952E-02 after 186 steps, step: 0.28675E-03 mylbfgs> Energy and RMS force= -1037.263341 0.5520367345E-02 after 187 steps, step: 0.14985E-02 mylbfgs> Energy and RMS force= -1037.263368 0.1044519945E-01 after 188 steps, step: 0.26376E-02 mylbfgs> Energy and RMS force= -1037.263405 0.5607919274E-02 after 189 steps, step: 0.15128E-02 mylbfgs> Energy and RMS force= -1037.263443 0.4107826997E-02 after 190 steps, step: 0.28932E-02 mylbfgs> Energy and RMS force= -1037.263465 0.4586796011E-02 after 191 steps, step: 0.15829E-02 mylbfgs> Energy and RMS force= -1037.263496 0.1256147667E-01 after 192 steps, step: 0.42192E-02 mylbfgs> Energy and RMS force= -1037.263544 0.4557181302E-02 after 193 steps, step: 0.13687E-02 mylbfgs> Energy and RMS force= -1037.263564 0.3610778719E-02 after 194 steps, step: 0.35690E-03 mylbfgs> Energy and RMS force= -1037.263591 0.4783387287E-02 after 195 steps, step: 0.83896E-03 mylbfgs> Energy and RMS force= -1037.263607 0.1086948271E-01 after 196 steps, step: 0.24498E-02 mylbfgs> Energy and RMS force= -1037.263638 0.4976583728E-02 after 197 steps, step: 0.68687E-03 mylbfgs> Energy and RMS force= -1037.263663 0.3596709609E-02 after 198 steps, step: 0.17466E-02 mylbfgs> Energy and RMS force= -1037.263682 0.4435330532E-02 after 199 steps, step: 0.17243E-02 mylbfgs> Energy and RMS force= -1037.263721 0.4743557897E-02 after 200 steps, step: 0.25533E-02 mylbfgs> Energy and RMS force= -1037.263668 0.2322625738E-01 after 201 steps, step: 0.50429E-02 mylbfgs> Energy and RMS force= -1037.263771 0.4458044811E-02 after 202 steps, step: 0.13774E-02 mylbfgs> Energy and RMS force= -1037.263783 0.3111840734E-02 after 203 steps, step: 0.28002E-03 mylbfgs> Energy and RMS force= -1037.263814 0.3921024985E-02 after 204 steps, step: 0.11361E-02 mylbfgs> Energy and RMS force= -1037.263841 0.4044826001E-02 after 205 steps, step: 0.20210E-02 mylbfgs> Energy and RMS force= -1037.263864 0.1314037173E-01 after 206 steps, step: 0.36965E-02 mylbfgs> Energy and RMS force= -1037.263912 0.3534797689E-02 after 207 steps, step: 0.25484E-02 mylbfgs> Energy and RMS force= -1037.263925 0.2691821203E-02 after 208 steps, step: 0.48318E-03 mylbfgs> Energy and RMS force= -1037.263945 0.4217047335E-02 after 209 steps, step: 0.12993E-02 mylbfgs> Energy and RMS force= -1037.263956 0.8708422317E-02 after 210 steps, step: 0.24593E-02 mylbfgs> Energy and RMS force= -1037.263979 0.3702709005E-02 after 211 steps, step: 0.18654E-03 mylbfgs> Energy and RMS force= -1037.263997 0.3119343708E-02 after 212 steps, step: 0.85358E-03 mylbfgs> Energy and RMS force= -1037.264012 0.3757819281E-02 after 213 steps, step: 0.11741E-02 mylbfgs> Energy and RMS force= -1037.264049 0.4373265083E-02 after 214 steps, step: 0.25565E-02 mylbfgs> Energy and RMS force= -1037.263981 0.2247648724E-01 after 215 steps, step: 0.53849E-02 mylbfgs> Energy and RMS force= -1037.264091 0.3789122456E-02 after 216 steps, step: 0.13570E-02 mylbfgs> Energy and RMS force= -1037.264100 0.2773169654E-02 after 217 steps, step: 0.14789E-03 mylbfgs> Energy and RMS force= -1037.264126 0.3833060566E-02 after 218 steps, step: 0.16206E-02 mylbfgs> Energy and RMS force= -1037.264145 0.6480470869E-02 after 219 steps, step: 0.20006E-02 mylbfgs> Energy and RMS force= -1037.264170 0.4503388998E-02 after 220 steps, step: 0.20771E-02 mylbfgs> Energy and RMS force= -1037.264202 0.3763358208E-02 after 221 steps, step: 0.26228E-02 mylbfgs> Energy and RMS force= -1037.264223 0.6958036085E-02 after 222 steps, step: 0.27812E-02 mylbfgs> Energy and RMS force= -1037.264246 0.4394872653E-02 after 223 steps, step: 0.10146E-02 mylbfgs> Energy and RMS force= -1037.264269 0.3666482814E-02 after 224 steps, step: 0.11219E-02 mylbfgs> Energy and RMS force= -1037.264286 0.4812295465E-02 after 225 steps, step: 0.14483E-02 mylbfgs> Energy and RMS force= -1037.264305 0.4822943816E-02 after 226 steps, step: 0.21811E-02 mylbfgs> Energy and RMS force= -1037.264322 0.3683439266E-02 after 227 steps, step: 0.11097E-02 mylbfgs> Energy and RMS force= -1037.264348 0.3857953170E-02 after 228 steps, step: 0.21597E-02 mylbfgs> Energy and RMS force= -1037.264359 0.6901004778E-02 after 229 steps, step: 0.17993E-02 mylbfgs> Energy and RMS force= -1037.264375 0.4166966219E-02 after 230 steps, step: 0.42734E-03 mylbfgs> Energy and RMS force= -1037.264404 0.3993739793E-02 after 231 steps, step: 0.16201E-02 mylbfgs> Energy and RMS force= -1037.264423 0.4583914074E-02 after 232 steps, step: 0.17631E-02 mylbfgs> Energy and RMS force= -1037.264442 0.1047171185E-01 after 233 steps, step: 0.37357E-02 mylbfgs> Energy and RMS force= -1037.264471 0.3328929275E-02 after 234 steps, step: 0.17602E-02 mylbfgs> Energy and RMS force= -1037.264483 0.2766200057E-02 after 235 steps, step: 0.32686E-03 mylbfgs> Energy and RMS force= -1037.264498 0.3770882204E-02 after 236 steps, step: 0.96930E-03 mylbfgs> Energy and RMS force= -1037.264523 0.4404532995E-02 after 237 steps, step: 0.18126E-02 mylbfgs> Energy and RMS force= -1037.264500 0.1651907342E-01 after 238 steps, step: 0.51618E-02 mylbfgs> Energy and RMS force= -1037.264565 0.3505350964E-02 after 239 steps, step: 0.51007E-03 mylbfgs> Energy and RMS force= -1037.264574 0.2611291965E-02 after 240 steps, step: 0.25671E-03 mylbfgs> Energy and RMS force= -1037.264593 0.3578669800E-02 after 241 steps, step: 0.16339E-02 mylbfgs> Energy and RMS force= -1037.264613 0.4999514524E-02 after 242 steps, step: 0.21022E-02 mylbfgs> Energy and RMS force= -1037.264628 0.6909824580E-02 after 243 steps, step: 0.39154E-02 mylbfgs> Energy and RMS force= -1037.264646 0.2709847502E-02 after 244 steps, step: 0.23571E-03 mylbfgs> Energy and RMS force= -1037.264654 0.2835814740E-02 after 245 steps, step: 0.16087E-03 mylbfgs> Energy and RMS force= -1037.264665 0.3490943913E-02 after 246 steps, step: 0.60107E-03 mylbfgs> Energy and RMS force= -1037.264688 0.4389764151E-02 after 247 steps, step: 0.20387E-02 mylbfgs> Energy and RMS force= -1037.264679 0.1167945634E-01 after 248 steps, step: 0.44541E-02 mylbfgs> Energy and RMS force= -1037.264717 0.2943806009E-02 after 249 steps, step: 0.71178E-03 mylbfgs> Energy and RMS force= -1037.264725 0.2363842592E-02 after 250 steps, step: 0.34678E-03 mylbfgs> Energy and RMS force= -1037.264739 0.3356853004E-02 after 251 steps, step: 0.14171E-02 mylbfgs> Energy and RMS force= -1037.264756 0.3758232012E-02 after 252 steps, step: 0.17337E-02 mylbfgs> Energy and RMS force= -1037.264736 0.1418963044E-01 after 253 steps, step: 0.48609E-02 mylbfgs> Energy and RMS force= -1037.264786 0.2950192896E-02 after 254 steps, step: 0.12069E-02 mylbfgs> Energy and RMS force= -1037.264793 0.2169487326E-02 after 255 steps, step: 0.12128E-03 mylbfgs> Energy and RMS force= -1037.264807 0.3199693014E-02 after 256 steps, step: 0.95317E-03 mylbfgs> Energy and RMS force= -1037.264822 0.3724350070E-02 after 257 steps, step: 0.14724E-02 mylbfgs> Energy and RMS force= -1037.264818 0.1050571533E-01 after 258 steps, step: 0.49344E-02 mylbfgs> Energy and RMS force= -1037.264851 0.2482860875E-02 after 259 steps, step: 0.79167E-03 mylbfgs> Energy and RMS force= -1037.264857 0.2112856884E-02 after 260 steps, step: 0.12121E-03 mylbfgs> Energy and RMS force= -1037.264868 0.2977191065E-02 after 261 steps, step: 0.98203E-03 mylbfgs> Energy and RMS force= -1037.264881 0.4433537366E-02 after 262 steps, step: 0.14419E-02 mylbfgs> Energy and RMS force= -1037.264895 0.3110387514E-02 after 263 steps, step: 0.22970E-02 mylbfgs> Energy and RMS force= -1037.264905 0.2191367916E-02 after 264 steps, step: 0.85797E-03 mylbfgs> Energy and RMS force= -1037.264917 0.3529682507E-02 after 265 steps, step: 0.12204E-02 mylbfgs> Energy and RMS force= -1037.264926 0.4117322511E-02 after 266 steps, step: 0.10954E-02 mylbfgs> Energy and RMS force= -1037.264936 0.3165454115E-02 after 267 steps, step: 0.83417E-03 mylbfgs> Energy and RMS force= -1037.264952 0.3816185715E-02 after 268 steps, step: 0.21536E-02 mylbfgs> Energy and RMS force= -1037.264960 0.3760692477E-02 after 269 steps, step: 0.12916E-02 mylbfgs> Energy and RMS force= -1037.264966 0.2771366681E-02 after 270 steps, step: 0.11626E-03 mylbfgs> Energy and RMS force= -1037.264985 0.2508869298E-02 after 271 steps, step: 0.13837E-02 mylbfgs> Energy and RMS force= -1037.264993 0.3405155240E-02 after 272 steps, step: 0.13109E-02 mylbfgs> Energy and RMS force= -1037.265005 0.2545563576E-02 after 273 steps, step: 0.20374E-02 mylbfgs> Energy and RMS force= -1037.265016 0.3969528624E-02 after 274 steps, step: 0.19511E-02 mylbfgs> Energy and RMS force= -1037.265026 0.2385021180E-02 after 275 steps, step: 0.15453E-02 mylbfgs> Energy and RMS force= -1037.265032 0.1981198007E-02 after 276 steps, step: 0.31500E-03 mylbfgs> Energy and RMS force= -1037.265041 0.2471779605E-02 after 277 steps, step: 0.45602E-03 mylbfgs> Energy and RMS force= -1037.265047 0.3898266197E-02 after 278 steps, step: 0.13581E-02 mylbfgs> Energy and RMS force= -1037.265054 0.2353831614E-02 after 279 steps, step: 0.69520E-03 mylbfgs> Energy and RMS force= -1037.265064 0.2034641838E-02 after 280 steps, step: 0.19660E-02 mylbfgs> Energy and RMS force= -1037.265070 0.2442658751E-02 after 281 steps, step: 0.10793E-02 mylbfgs> Energy and RMS force= -1037.265079 0.4153948375E-02 after 282 steps, step: 0.25216E-02 mylbfgs> Energy and RMS force= -1037.265088 0.2265499160E-02 after 283 steps, step: 0.30511E-03 mylbfgs> Energy and RMS force= -1037.265094 0.2224082854E-02 after 284 steps, step: 0.31321E-03 mylbfgs> Energy and RMS force= -1037.265103 0.2480411985E-02 after 285 steps, step: 0.59987E-03 mylbfgs> Energy and RMS force= -1037.265106 0.6571478654E-02 after 286 steps, step: 0.20803E-02 mylbfgs> Energy and RMS force= -1037.265119 0.2459803606E-02 after 287 steps, step: 0.53494E-03 mylbfgs> Energy and RMS force= -1037.265125 0.1885088681E-02 after 288 steps, step: 0.97582E-03 mylbfgs> Energy and RMS force= -1037.265133 0.2433974650E-02 after 289 steps, step: 0.15921E-02 mylbfgs> Energy and RMS force= -1037.265144 0.2708185388E-02 after 290 steps, step: 0.16406E-02 mylbfgs> Energy and RMS force= -1037.265137 0.9590196617E-02 after 291 steps, step: 0.41668E-02 mylbfgs> Energy and RMS force= -1037.265163 0.2005447738E-02 after 292 steps, step: 0.12801E-02 mylbfgs> Energy and RMS force= -1037.265167 0.1645891747E-02 after 293 steps, step: 0.37714E-03 mylbfgs> Energy and RMS force= -1037.265175 0.2124533912E-02 after 294 steps, step: 0.54948E-03 mylbfgs> Energy and RMS force= -1037.265180 0.4811746157E-02 after 295 steps, step: 0.13321E-02 mylbfgs> Energy and RMS force= -1037.265187 0.1994269365E-02 after 296 steps, step: 0.98749E-03 mylbfgs> Energy and RMS force= -1037.265192 0.1509096928E-02 after 297 steps, step: 0.11547E-02 mylbfgs> Energy and RMS force= -1037.265196 0.1869916228E-02 after 298 steps, step: 0.10514E-02 mylbfgs> Energy and RMS force= -1037.265204 0.2445795775E-02 after 299 steps, step: 0.14457E-02 mylbfgs> Energy and RMS force= -1037.265200 0.7917634581E-02 after 300 steps, step: 0.28367E-02 mylbfgs> Energy and RMS force= -1037.265217 0.1770522619E-02 after 301 steps, step: 0.97285E-03 mylbfgs> Energy and RMS force= -1037.265219 0.1361286188E-02 after 302 steps, step: 0.37550E-03 mylbfgs> Energy and RMS force= -1037.265224 0.1681294346E-02 after 303 steps, step: 0.31251E-03 mylbfgs> Energy and RMS force= -1037.265231 0.2130946590E-02 after 304 steps, step: 0.78068E-03 mylbfgs> Energy and RMS force= -1037.265232 0.6669690905E-02 after 305 steps, step: 0.25831E-02 mylbfgs> Energy and RMS force= -1037.265247 0.2086357261E-02 after 306 steps, step: 0.74992E-03 mylbfgs> Energy and RMS force= -1037.265251 0.1701411943E-02 after 307 steps, step: 0.75398E-03 mylbfgs> Energy and RMS force= -1037.265259 0.2288748046E-02 after 308 steps, step: 0.15852E-02 mylbfgs> Energy and RMS force= -1037.265268 0.3717846101E-02 after 309 steps, step: 0.20387E-02 mylbfgs> Energy and RMS force= -1037.265280 0.2802837299E-02 after 310 steps, step: 0.25568E-02 mylbfgs> Energy and RMS force= -1037.265290 0.1951805173E-02 after 311 steps, step: 0.74615E-03 mylbfgs> Energy and RMS force= -1037.265300 0.3140052849E-02 after 312 steps, step: 0.10577E-02 mylbfgs> Energy and RMS force= -1037.265306 0.3637331485E-02 after 313 steps, step: 0.94661E-03 mylbfgs> Energy and RMS force= -1037.265312 0.2480124972E-02 after 314 steps, step: 0.63794E-03 mylbfgs> Energy and RMS force= -1037.265324 0.1901642491E-02 after 315 steps, step: 0.28136E-02 mylbfgs> Energy and RMS force= -1037.265329 0.2252147887E-02 after 316 steps, step: 0.99527E-03 mylbfgs> Energy and RMS force= -1037.265336 0.1849598185E-02 after 317 steps, step: 0.16237E-02 mylbfgs> Energy and RMS force= -1037.265345 0.3304881093E-02 after 318 steps, step: 0.17597E-02 mylbfgs> Energy and RMS force= -1037.265354 0.2368228861E-02 after 319 steps, step: 0.14000E-02 mylbfgs> Energy and RMS force= -1037.265362 0.2189090985E-02 after 320 steps, step: 0.75837E-03 mylbfgs> Energy and RMS force= -1037.265370 0.2218991012E-02 after 321 steps, step: 0.95465E-03 mylbfgs> Energy and RMS force= -1037.265377 0.3801432748E-02 after 322 steps, step: 0.17814E-02 mylbfgs> Energy and RMS force= -1037.265385 0.1941019900E-02 after 323 steps, step: 0.12051E-02 mylbfgs> Energy and RMS force= -1037.265391 0.1746277687E-02 after 324 steps, step: 0.12464E-02 mylbfgs> Energy and RMS force= -1037.265397 0.2250690920E-02 after 325 steps, step: 0.11564E-02 mylbfgs> Energy and RMS force= -1037.265404 0.3833496369E-02 after 326 steps, step: 0.23749E-02 mylbfgs> Energy and RMS force= -1037.265412 0.2141477848E-02 after 327 steps, step: 0.50802E-03 mylbfgs> Energy and RMS force= -1037.265420 0.2315547630E-02 after 328 steps, step: 0.63704E-03 mylbfgs> Energy and RMS force= -1037.265429 0.2430531515E-02 after 329 steps, step: 0.12840E-02 mylbfgs> Energy and RMS force= -1037.265429 0.7174290981E-02 after 330 steps, step: 0.31430E-02 mylbfgs> Energy and RMS force= -1037.265443 0.1873330860E-02 after 331 steps, step: 0.38652E-03 mylbfgs> Energy and RMS force= -1037.265447 0.1378365104E-02 after 332 steps, step: 0.31799E-03 mylbfgs> Energy and RMS force= -1037.265452 0.1847439286E-02 after 333 steps, step: 0.10317E-02 mylbfgs> Energy and RMS force= -1037.265460 0.2193644070E-02 after 334 steps, step: 0.13642E-02 mylbfgs> Energy and RMS force= -1037.265461 0.7197474527E-02 after 335 steps, step: 0.34490E-02 mylbfgs> Energy and RMS force= -1037.265477 0.2050332568E-02 after 336 steps, step: 0.47987E-03 mylbfgs> Energy and RMS force= -1037.265482 0.1485014219E-02 after 337 steps, step: 0.21950E-03 mylbfgs> Energy and RMS force= -1037.265489 0.2000506570E-02 after 338 steps, step: 0.10705E-02 mylbfgs> Energy and RMS force= -1037.265498 0.2419914193E-02 after 339 steps, step: 0.17349E-02 mylbfgs> Energy and RMS force= -1037.265497 0.7160547101E-02 after 340 steps, step: 0.46639E-02 mylbfgs> Energy and RMS force= -1037.265515 0.1751175042E-02 after 341 steps, step: 0.54064E-03 mylbfgs> Energy and RMS force= -1037.265519 0.1530988927E-02 after 342 steps, step: 0.12730E-03 mylbfgs> Energy and RMS force= -1037.265526 0.1989751129E-02 after 343 steps, step: 0.10560E-02 mylbfgs> Energy and RMS force= -1037.265533 0.3520459546E-02 after 344 steps, step: 0.18044E-02 mylbfgs> Energy and RMS force= -1037.265542 0.1932083397E-02 after 345 steps, step: 0.21084E-02 mylbfgs> Energy and RMS force= -1037.265547 0.1515066925E-02 after 346 steps, step: 0.10507E-02 mylbfgs> Energy and RMS force= -1037.265554 0.2298828721E-02 after 347 steps, step: 0.13948E-02 mylbfgs> Energy and RMS force= -1037.265559 0.3088931176E-02 after 348 steps, step: 0.14530E-02 mylbfgs> Energy and RMS force= -1037.265566 0.2197103698E-02 after 349 steps, step: 0.93190E-03 mylbfgs> Energy and RMS force= -1037.265576 0.2058248094E-02 after 350 steps, step: 0.18055E-02 mylbfgs> Energy and RMS force= -1037.265581 0.2738430896E-02 after 351 steps, step: 0.11181E-02 mylbfgs> Energy and RMS force= -1037.265586 0.2242501007E-02 after 352 steps, step: 0.81340E-03 mylbfgs> Energy and RMS force= -1037.265598 0.2514939338E-02 after 353 steps, step: 0.27826E-02 mylbfgs> Energy and RMS force= -1037.265601 0.4011767997E-02 after 354 steps, step: 0.17868E-02 mylbfgs> Energy and RMS force= -1037.265607 0.1965978835E-02 after 355 steps, step: 0.19906E-03 mylbfgs> Energy and RMS force= -1037.265612 0.1481779325E-02 after 356 steps, step: 0.42009E-03 mylbfgs> Energy and RMS force= -1037.265617 0.1922573731E-02 after 357 steps, step: 0.10658E-02 mylbfgs> Energy and RMS force= -1037.265626 0.2098092998E-02 after 358 steps, step: 0.17620E-02 mylbfgs> Energy and RMS force= -1037.265629 0.7080266639E-02 after 359 steps, step: 0.41665E-02 mylbfgs> Energy and RMS force= -1037.265645 0.1906968479E-02 after 360 steps, step: 0.11204E-02 mylbfgs> Energy and RMS force= -1037.265650 0.1290516992E-02 after 361 steps, step: 0.23804E-03 mylbfgs> Energy and RMS force= -1037.265656 0.1659040138E-02 after 362 steps, step: 0.10650E-02 mylbfgs> Energy and RMS force= -1037.265664 0.2346615344E-02 after 363 steps, step: 0.17559E-02 mylbfgs> Energy and RMS force= -1037.265670 0.4093804640E-02 after 364 steps, step: 0.41425E-02 mylbfgs> Energy and RMS force= -1037.265679 0.1601032874E-02 after 365 steps, step: 0.14965E-03 mylbfgs> Energy and RMS force= -1037.265683 0.1517893930E-02 after 366 steps, step: 0.11259E-03 mylbfgs> Energy and RMS force= -1037.265688 0.2037459962E-02 after 367 steps, step: 0.78124E-03 mylbfgs> Energy and RMS force= -1037.265694 0.3821390115E-02 after 368 steps, step: 0.23881E-02 mylbfgs> Energy and RMS force= -1037.265701 0.1761897396E-02 after 369 steps, step: 0.95076E-03 mylbfgs> Energy and RMS force= -1037.265706 0.1515806569E-02 after 370 steps, step: 0.11050E-02 mylbfgs> Energy and RMS force= -1037.265710 0.1736064590E-02 after 371 steps, step: 0.11935E-02 mylbfgs> Energy and RMS force= -1037.265715 0.4631042147E-02 after 372 steps, step: 0.28645E-02 mylbfgs> Energy and RMS force= -1037.265724 0.1900707326E-02 after 373 steps, step: 0.91760E-03 mylbfgs> Energy and RMS force= -1037.265729 0.1460548077E-02 after 374 steps, step: 0.32541E-03 mylbfgs> Energy and RMS force= -1037.265733 0.1647785029E-02 after 375 steps, step: 0.72261E-03 mylbfgs> Energy and RMS force= -1037.265738 0.3313013215E-02 after 376 steps, step: 0.16627E-02 mylbfgs> Energy and RMS force= -1037.265744 0.1575255259E-02 after 377 steps, step: 0.10947E-02 mylbfgs> Energy and RMS force= -1037.265747 0.1192658231E-02 after 378 steps, step: 0.79936E-03 mylbfgs> Energy and RMS force= -1037.265750 0.1534410772E-02 after 379 steps, step: 0.91866E-03 mylbfgs> Energy and RMS force= -1037.265754 0.2762024896E-02 after 380 steps, step: 0.15281E-02 mylbfgs> Energy and RMS force= -1037.265760 0.1795683477E-02 after 381 steps, step: 0.87854E-03 mylbfgs> Energy and RMS force= -1037.265766 0.1489536794E-02 after 382 steps, step: 0.10825E-02 mylbfgs> Energy and RMS force= -1037.265769 0.2113451311E-02 after 383 steps, step: 0.90401E-03 mylbfgs> Energy and RMS force= -1037.265774 0.1622948906E-02 after 384 steps, step: 0.10300E-02 mylbfgs> Energy and RMS force= -1037.265779 0.1565086016E-02 after 385 steps, step: 0.11593E-02 mylbfgs> Energy and RMS force= -1037.265782 0.2678100099E-02 after 386 steps, step: 0.16704E-02 mylbfgs> Energy and RMS force= -1037.265786 0.1374128057E-02 after 387 steps, step: 0.39489E-03 mylbfgs> Energy and RMS force= -1037.265788 0.1268323842E-02 after 388 steps, step: 0.25904E-03 mylbfgs> Energy and RMS force= -1037.265792 0.1550418956E-02 after 389 steps, step: 0.71322E-03 mylbfgs> Energy and RMS force= -1037.265795 0.2731821043E-02 after 390 steps, step: 0.13327E-02 mylbfgs> Energy and RMS force= -1037.265800 0.1516137399E-02 after 391 steps, step: 0.90395E-03 mylbfgs> Energy and RMS force= -1037.265803 0.1231580935E-02 after 392 steps, step: 0.84940E-03 mylbfgs> Energy and RMS force= -1037.265807 0.1659217562E-02 after 393 steps, step: 0.90926E-03 mylbfgs> Energy and RMS force= -1037.265810 0.2449327354E-02 after 394 steps, step: 0.14149E-02 mylbfgs> Energy and RMS force= -1037.265814 0.1484294996E-02 after 395 steps, step: 0.66562E-03 mylbfgs> Energy and RMS force= -1037.265818 0.1315511988E-02 after 396 steps, step: 0.67273E-03 mylbfgs> Energy and RMS force= -1037.265821 0.1638519664E-02 after 397 steps, step: 0.73691E-03 mylbfgs> Energy and RMS force= -1037.265825 0.2206675858E-02 after 398 steps, step: 0.15202E-02 mylbfgs> Energy and RMS force= -1037.265829 0.1537300375E-02 after 399 steps, step: 0.95181E-03 mylbfgs> Energy and RMS force= -1037.265832 0.1272440731E-02 after 400 steps, step: 0.63447E-03 mylbfgs> Energy and RMS force= -1037.265835 0.1521577554E-02 after 401 steps, step: 0.73509E-03 mylbfgs> Energy and RMS force= -1037.265838 0.2354559004E-02 after 402 steps, step: 0.11183E-02 mylbfgs> Energy and RMS force= -1037.265841 0.1277544746E-02 after 403 steps, step: 0.51951E-03 mylbfgs> Energy and RMS force= -1037.265844 0.1217392526E-02 after 404 steps, step: 0.62636E-03 mylbfgs> Energy and RMS force= -1037.265846 0.1481860191E-02 after 405 steps, step: 0.66149E-03 mylbfgs> Energy and RMS force= -1037.265850 0.2950761560E-02 after 406 steps, step: 0.18028E-02 mylbfgs> Energy and RMS force= -1037.265854 0.1342104619E-02 after 407 steps, step: 0.65362E-03 mylbfgs> Energy and RMS force= -1037.265856 0.1152657621E-02 after 408 steps, step: 0.29392E-03 mylbfgs> Energy and RMS force= -1037.265859 0.1378943913E-02 after 409 steps, step: 0.59477E-03 mylbfgs> Energy and RMS force= -1037.265862 0.2510299879E-02 after 410 steps, step: 0.11474E-02 mylbfgs> Energy and RMS force= -1037.265865 0.1377595463E-02 after 411 steps, step: 0.73324E-03 mylbfgs> Energy and RMS force= -1037.265868 0.1140439867E-02 after 412 steps, step: 0.81924E-03 mylbfgs> Energy and RMS force= -1037.265871 0.1473808864E-02 after 413 steps, step: 0.81280E-03 mylbfgs> Energy and RMS force= -1037.265874 0.2459776382E-02 after 414 steps, step: 0.15538E-02 mylbfgs> Energy and RMS force= -1037.265878 0.1451498825E-02 after 415 steps, step: 0.81545E-03 mylbfgs> Energy and RMS force= -1037.265881 0.1260779309E-02 after 416 steps, step: 0.71097E-03 mylbfgs> Energy and RMS force= -1037.265885 0.1667671369E-02 after 417 steps, step: 0.81620E-03 mylbfgs> Energy and RMS force= -1037.265888 0.2112981981E-02 after 418 steps, step: 0.13862E-02 mylbfgs> Energy and RMS force= -1037.265892 0.1361889405E-02 after 419 steps, step: 0.74562E-03 mylbfgs> Energy and RMS force= -1037.265896 0.1370954590E-02 after 420 steps, step: 0.12260E-02 mylbfgs> Energy and RMS force= -1037.265898 0.1839465361E-02 after 421 steps, step: 0.93089E-03 mylbfgs> Energy and RMS force= -1037.265902 0.1455141596E-02 after 422 steps, step: 0.10351E-02 mylbfgs> Energy and RMS force= -1037.265906 0.1920347084E-02 after 423 steps, step: 0.15845E-02 mylbfgs> Energy and RMS force= -1037.265910 0.1896761955E-02 after 424 steps, step: 0.13742E-02 mylbfgs> Energy and RMS force= -1037.265913 0.1526523281E-02 after 425 steps, step: 0.32964E-03 mylbfgs> Energy and RMS force= -1037.265919 0.1784832873E-02 after 426 steps, step: 0.13558E-02 mylbfgs> Energy and RMS force= -1037.265922 0.2751444778E-02 after 427 steps, step: 0.15807E-02 mylbfgs> Energy and RMS force= -1037.265925 0.1568472619E-02 after 428 steps, step: 0.42713E-03 mylbfgs> Energy and RMS force= -1037.265930 0.1334718254E-02 after 429 steps, step: 0.13692E-02 mylbfgs> Energy and RMS force= -1037.265933 0.1568654260E-02 after 430 steps, step: 0.10778E-02 mylbfgs> Energy and RMS force= -1037.265939 0.2785555676E-02 after 431 steps, step: 0.26403E-02 mylbfgs> Energy and RMS force= -1037.265945 0.2517192660E-02 after 432 steps, step: 0.32806E-02 mylbfgs> Energy and RMS force= -1037.265950 0.1344768132E-02 after 433 steps, step: 0.29821E-03 mylbfgs> Energy and RMS force= -1037.265955 0.1517072713E-02 after 434 steps, step: 0.29535E-03 mylbfgs> Energy and RMS force= -1037.265958 0.1818787896E-02 after 435 steps, step: 0.10371E-02 mylbfgs> Energy and RMS force= -1037.265963 0.2945808768E-02 after 436 steps, step: 0.32691E-02 mylbfgs> Energy and RMS force= -1037.265968 0.1349270215E-02 after 437 steps, step: 0.10911E-02 mylbfgs> Energy and RMS force= -1037.265971 0.1401751396E-02 after 438 steps, step: 0.60607E-03 mylbfgs> Energy and RMS force= -1037.265975 0.1577093652E-02 after 439 steps, step: 0.11750E-02 mylbfgs> Energy and RMS force= -1037.265975 0.4824004637E-02 after 440 steps, step: 0.24580E-02 mylbfgs> Energy and RMS force= -1037.265982 0.1460932387E-02 after 441 steps, step: 0.17142E-03 mylbfgs> Energy and RMS force= -1037.265984 0.1078419736E-02 after 442 steps, step: 0.19971E-03 mylbfgs> Energy and RMS force= -1037.265988 0.1513303954E-02 after 443 steps, step: 0.92117E-03 mylbfgs> Energy and RMS force= -1037.265992 0.1683751837E-02 after 444 steps, step: 0.15059E-02 mylbfgs> Energy and RMS force= -1037.265989 0.6437522532E-02 after 445 steps, step: 0.40573E-02 mylbfgs> Energy and RMS force= -1037.266001 0.1495348429E-02 after 446 steps, step: 0.27619E-03 mylbfgs> Energy and RMS force= -1037.266003 0.1092031659E-02 after 447 steps, step: 0.19971E-03 mylbfgs> Energy and RMS force= -1037.266008 0.1654243479E-02 after 448 steps, step: 0.13165E-02 mylbfgs> Energy and RMS force= -1037.266014 0.2055297472E-02 after 449 steps, step: 0.18448E-02 mylbfgs> Energy and RMS force= -1037.266013 0.6287710661E-02 after 450 steps, step: 0.55762E-02 mylbfgs> Energy and RMS force= -1037.266026 0.1630748928E-02 after 451 steps, step: 0.66774E-03 mylbfgs> Energy and RMS force= -1037.266030 0.1350014828E-02 after 452 steps, step: 0.18823E-03 mylbfgs> Energy and RMS force= -1037.266035 0.1843671570E-02 after 453 steps, step: 0.14171E-02 mylbfgs> Energy and RMS force= -1037.266042 0.2299767113E-02 after 454 steps, step: 0.23455E-02 mylbfgs> Energy and RMS force= -1037.266045 0.4598286197E-02 after 455 steps, step: 0.57173E-02 mylbfgs> Energy and RMS force= -1037.266054 0.1405222870E-02 after 456 steps, step: 0.59078E-03 mylbfgs> Energy and RMS force= -1037.266056 0.1384381670E-02 after 457 steps, step: 0.13151E-03 mylbfgs> Energy and RMS force= -1037.266061 0.1823168131E-02 after 458 steps, step: 0.11449E-02 mylbfgs> Energy and RMS force= -1037.266067 0.3204683407E-02 after 459 steps, step: 0.23638E-02 mylbfgs> Energy and RMS force= -1037.266073 0.1631731790E-02 after 460 steps, step: 0.25494E-02 mylbfgs> Energy and RMS force= -1037.266076 0.1246408824E-02 after 461 steps, step: 0.99120E-03 mylbfgs> Energy and RMS force= -1037.266081 0.1866352654E-02 after 462 steps, step: 0.15562E-02 mylbfgs> Energy and RMS force= -1037.266085 0.2695710730E-02 after 463 steps, step: 0.18581E-02 mylbfgs> Energy and RMS force= -1037.266089 0.1898752583E-02 after 464 steps, step: 0.11400E-02 mylbfgs> Energy and RMS force= -1037.266096 0.1583328850E-02 after 465 steps, step: 0.19899E-02 mylbfgs> Energy and RMS force= -1037.266099 0.2233922656E-02 after 466 steps, step: 0.13109E-02 mylbfgs> Energy and RMS force= -1037.266102 0.1734841384E-02 after 467 steps, step: 0.54037E-03 mylbfgs> Energy and RMS force= -1037.266108 0.1400029623E-02 after 468 steps, step: 0.20462E-02 mylbfgs> Energy and RMS force= -1037.266111 0.2378356012E-02 after 469 steps, step: 0.15079E-02 mylbfgs> Energy and RMS force= -1037.266114 0.1618622886E-02 after 470 steps, step: 0.71523E-03 mylbfgs> Energy and RMS force= -1037.266119 0.1453482054E-02 after 471 steps, step: 0.18971E-02 mylbfgs> Energy and RMS force= -1037.266123 0.1685436357E-02 after 472 steps, step: 0.13847E-02 mylbfgs> Energy and RMS force= -1037.266126 0.3614431846E-02 after 473 steps, step: 0.29986E-02 mylbfgs> Energy and RMS force= -1037.266131 0.1351220570E-02 after 474 steps, step: 0.17603E-03 mylbfgs> Energy and RMS force= -1037.266134 0.1275406776E-02 after 475 steps, step: 0.11542E-03 mylbfgs> Energy and RMS force= -1037.266138 0.1636655905E-02 after 476 steps, step: 0.92536E-03 mylbfgs> Energy and RMS force= -1037.266143 0.2481627657E-02 after 477 steps, step: 0.20033E-02 mylbfgs> Energy and RMS force= -1037.266147 0.1627983403E-02 after 478 steps, step: 0.27365E-02 mylbfgs> Energy and RMS force= -1037.266150 0.1153761147E-02 after 479 steps, step: 0.80940E-03 mylbfgs> Energy and RMS force= -1037.266155 0.1726062493E-02 after 480 steps, step: 0.14643E-02 mylbfgs> Energy and RMS force= -1037.266158 0.2356619655E-02 after 481 steps, step: 0.13668E-02 mylbfgs> Energy and RMS force= -1037.266163 0.1816806166E-02 after 482 steps, step: 0.13362E-02 mylbfgs> Energy and RMS force= -1037.266168 0.2789619781E-02 after 483 steps, step: 0.27372E-02 mylbfgs> Energy and RMS force= -1037.266172 0.1644912392E-02 after 484 steps, step: 0.92306E-03 mylbfgs> Energy and RMS force= -1037.266173 0.1239479375E-02 after 485 steps, step: 0.16739E-03 mylbfgs> Energy and RMS force= -1037.266178 0.1181838978E-02 after 486 steps, step: 0.83204E-03 mylbfgs> Energy and RMS force= -1037.266181 0.2450608562E-02 after 487 steps, step: 0.19489E-02 mylbfgs> Energy and RMS force= -1037.266185 0.1707138672E-02 after 488 steps, step: 0.14101E-02 mylbfgs> Energy and RMS force= -1037.266191 0.1427379131E-02 after 489 steps, step: 0.29738E-02 mylbfgs> Energy and RMS force= -1037.266195 0.2068130902E-02 after 490 steps, step: 0.18473E-02 mylbfgs> Energy and RMS force= -1037.266199 0.1693970021E-02 after 491 steps, step: 0.13240E-02 mylbfgs> Energy and RMS force= -1037.266205 0.2049223814E-02 after 492 steps, step: 0.17979E-02 mylbfgs> Energy and RMS force= -1037.266210 0.2341603274E-02 after 493 steps, step: 0.17422E-02 mylbfgs> Energy and RMS force= -1037.266213 0.1454846024E-02 after 494 steps, step: 0.34328E-03 mylbfgs> Energy and RMS force= -1037.266218 0.1363943128E-02 after 495 steps, step: 0.13916E-02 mylbfgs> Energy and RMS force= -1037.266221 0.1722711983E-02 after 496 steps, step: 0.16669E-02 mylbfgs> Energy and RMS force= -1037.266227 0.2104891565E-02 after 497 steps, step: 0.37250E-02 mylbfgs> Energy and RMS force= -1037.266232 0.2037100159E-02 after 498 steps, step: 0.19754E-02 mylbfgs> Energy and RMS force= -1037.266237 0.1786796630E-02 after 499 steps, step: 0.10863E-02 mylbfgs> Energy and RMS force= -1037.266244 0.2216227368E-02 after 500 steps, step: 0.17241E-02 mylbfgs> Energy and RMS force= -1037.266248 0.2496655893E-02 after 501 steps, step: 0.19920E-02 mylbfgs> Energy and RMS force= -1037.266252 0.1483843767E-02 after 502 steps, step: 0.76072E-03 mylbfgs> Energy and RMS force= -1037.266256 0.1400089699E-02 after 503 steps, step: 0.18441E-02 mylbfgs> Energy and RMS force= -1037.266259 0.1668848944E-02 after 504 steps, step: 0.14725E-02 mylbfgs> Energy and RMS force= -1037.266264 0.2526736158E-02 after 505 steps, step: 0.36485E-02 mylbfgs> Energy and RMS force= -1037.266268 0.1645584860E-02 after 506 steps, step: 0.84399E-03 mylbfgs> Energy and RMS force= -1037.266271 0.1343332802E-02 after 507 steps, step: 0.21626E-03 mylbfgs> Energy and RMS force= -1037.266275 0.1455465153E-02 after 508 steps, step: 0.47989E-03 mylbfgs> Energy and RMS force= -1037.266277 0.2596747942E-02 after 509 steps, step: 0.18600E-02 mylbfgs> Energy and RMS force= -1037.266281 0.1412780956E-02 after 510 steps, step: 0.11431E-02 mylbfgs> Energy and RMS force= -1037.266284 0.1157693740E-02 after 511 steps, step: 0.17588E-02 mylbfgs> Energy and RMS force= -1037.266286 0.1409475514E-02 after 512 steps, step: 0.13178E-02 mylbfgs> Energy and RMS force= -1037.266290 0.2715174114E-02 after 513 steps, step: 0.27829E-02 mylbfgs> Energy and RMS force= -1037.266294 0.1516906895E-02 after 514 steps, step: 0.11748E-02 mylbfgs> Energy and RMS force= -1037.266297 0.1225783358E-02 after 515 steps, step: 0.20705E-03 mylbfgs> Energy and RMS force= -1037.266301 0.1503842411E-02 after 516 steps, step: 0.45133E-03 mylbfgs> Energy and RMS force= -1037.266304 0.2550117375E-02 after 517 steps, step: 0.15073E-02 mylbfgs> Energy and RMS force= -1037.266308 0.1590553735E-02 after 518 steps, step: 0.12027E-02 mylbfgs> Energy and RMS force= -1037.266312 0.1200313361E-02 after 519 steps, step: 0.24212E-02 mylbfgs> Energy and RMS force= -1037.266314 0.1457065520E-02 after 520 steps, step: 0.15040E-02 mylbfgs> Energy and RMS force= -1037.266318 0.1616517598E-02 after 521 steps, step: 0.23314E-02 mylbfgs> Energy and RMS force= -1037.266322 0.1478266618E-02 after 522 steps, step: 0.10324E-02 mylbfgs> Energy and RMS force= -1037.266325 0.1370310895E-02 after 523 steps, step: 0.71195E-03 mylbfgs> Energy and RMS force= -1037.266328 0.1408145563E-02 after 524 steps, step: 0.42487E-03 mylbfgs> Energy and RMS force= -1037.266330 0.1248197450E-02 after 525 steps, step: 0.62637E-03 mylbfgs> Energy and RMS force= -1037.266333 0.1268936438E-02 after 526 steps, step: 0.17004E-02 mylbfgs> Energy and RMS force= -1037.266335 0.1289599392E-02 after 527 steps, step: 0.14659E-02 mylbfgs> Energy and RMS force= -1037.266337 0.1092527935E-02 after 528 steps, step: 0.11993E-02 mylbfgs> Energy and RMS force= -1037.266339 0.1124333207E-02 after 529 steps, step: 0.83635E-03 mylbfgs> Energy and RMS force= -1037.266341 0.1258054749E-02 after 530 steps, step: 0.50355E-03 mylbfgs> Energy and RMS force= -1037.266344 0.1232958208E-02 after 531 steps, step: 0.52018E-03 mylbfgs> Energy and RMS force= -1037.266347 0.1441441910E-02 after 532 steps, step: 0.10021E-02 mylbfgs> Energy and RMS force= -1037.266349 0.1443685841E-02 after 533 steps, step: 0.15321E-02 mylbfgs> Energy and RMS force= -1037.266352 0.1109813732E-02 after 534 steps, step: 0.10299E-02 mylbfgs> Energy and RMS force= -1037.266354 0.1250920154E-02 after 535 steps, step: 0.15088E-02 mylbfgs> Energy and RMS force= -1037.266357 0.1741016448E-02 after 536 steps, step: 0.12209E-02 mylbfgs> Energy and RMS force= -1037.266359 0.1167829235E-02 after 537 steps, step: 0.40778E-03 mylbfgs> Energy and RMS force= -1037.266362 0.1198890038E-02 after 538 steps, step: 0.72076E-03 mylbfgs> Energy and RMS force= -1037.266364 0.1571205115E-02 after 539 steps, step: 0.88455E-03 mylbfgs> Energy and RMS force= -1037.266368 0.1400437560E-02 after 540 steps, step: 0.16952E-02 mylbfgs> Energy and RMS force= -1037.266371 0.2307395318E-02 after 541 steps, step: 0.24135E-02 mylbfgs> Energy and RMS force= -1037.266375 0.1215244553E-02 after 542 steps, step: 0.13860E-02 mylbfgs> Energy and RMS force= -1037.266377 0.1165799357E-02 after 543 steps, step: 0.61498E-03 mylbfgs> Energy and RMS force= -1037.266380 0.1474245005E-02 after 544 steps, step: 0.10232E-02 mylbfgs> Energy and RMS force= -1037.266382 0.2562107577E-02 after 545 steps, step: 0.18249E-02 mylbfgs> Energy and RMS force= -1037.266385 0.1181471234E-02 after 546 steps, step: 0.19686E-03 mylbfgs> Energy and RMS force= -1037.266387 0.1118802636E-02 after 547 steps, step: 0.60606E-03 mylbfgs> Energy and RMS force= -1037.266390 0.1435591559E-02 after 548 steps, step: 0.11561E-02 mylbfgs> Energy and RMS force= -1037.266394 0.2239649949E-02 after 549 steps, step: 0.23025E-02 mylbfgs> Energy and RMS force= -1037.266398 0.1645972651E-02 after 550 steps, step: 0.30459E-02 mylbfgs> Energy and RMS force= -1037.266401 0.1001993483E-02 after 551 steps, step: 0.29154E-03 mylbfgs> Energy and RMS force= -1037.266404 0.1314812220E-02 after 552 steps, step: 0.57458E-03 mylbfgs> Energy and RMS force= -1037.266406 0.1737688883E-02 after 553 steps, step: 0.99160E-03 mylbfgs> Energy and RMS force= -1037.266410 0.1324087969E-02 after 554 steps, step: 0.15270E-02 mylbfgs> Energy and RMS force= -1037.266413 0.1876516693E-02 after 555 steps, step: 0.22518E-02 mylbfgs> Energy and RMS force= -1037.266417 0.1593615212E-02 after 556 steps, step: 0.23230E-02 mylbfgs> Energy and RMS force= -1037.266419 0.1277962026E-02 after 557 steps, step: 0.35122E-03 mylbfgs> Energy and RMS force= -1037.266423 0.1474474395E-02 after 558 steps, step: 0.10344E-02 mylbfgs> Energy and RMS force= -1037.266425 0.2062016240E-02 after 559 steps, step: 0.14419E-02 mylbfgs> Energy and RMS force= -1037.266427 0.1271378868E-02 after 560 steps, step: 0.43524E-03 mylbfgs> Energy and RMS force= -1037.266430 0.9669106485E-03 after 561 steps, step: 0.14350E-02 mylbfgs> Energy and RMS force= -1037.266432 0.1046446549E-02 after 562 steps, step: 0.94648E-03 mylbfgs> Energy and RMS force= -1037.266433 0.3039974074E-02 after 563 steps, step: 0.23178E-02 mylbfgs> Energy and RMS force= -1037.266436 0.9009453899E-03 after 564 steps, step: 0.10171E-03 mylbfgs> Energy and RMS force= -1037.266437 0.7551145559E-03 after 565 steps, step: 0.12286E-03 mylbfgs> Energy and RMS force= -1037.266439 0.9540015778E-03 after 566 steps, step: 0.39331E-03 mylbfgs> Energy and RMS force= -1037.266440 0.1747675449E-02 after 567 steps, step: 0.10203E-02 mylbfgs> Energy and RMS force= -1037.266442 0.9505966995E-03 after 568 steps, step: 0.88105E-03 mylbfgs> Energy and RMS force= -1037.266444 0.7424552561E-03 after 569 steps, step: 0.92770E-03 mylbfgs> Energy and RMS force= -1037.266445 0.1035692645E-02 after 570 steps, step: 0.95721E-03 mylbfgs> Energy and RMS force= -1037.266447 0.1668627147E-02 after 571 steps, step: 0.12381E-02 mylbfgs> Energy and RMS force= -1037.266448 0.9686008862E-03 after 572 steps, step: 0.27307E-03 mylbfgs> Energy and RMS force= -1037.266450 0.9240203949E-03 after 573 steps, step: 0.33875E-03 mylbfgs> Energy and RMS force= -1037.266452 0.1116101408E-02 after 574 steps, step: 0.51607E-03 mylbfgs> Energy and RMS force= -1037.266453 0.2249724299E-02 after 575 steps, step: 0.17005E-02 mylbfgs> Energy and RMS force= -1037.266456 0.9491585970E-03 after 576 steps, step: 0.65531E-03 mylbfgs> Energy and RMS force= -1037.266457 0.8233241637E-03 after 577 steps, step: 0.48319E-03 mylbfgs> Energy and RMS force= -1037.266459 0.9491705748E-03 after 578 steps, step: 0.76057E-03 mylbfgs> Energy and RMS force= -1037.266460 0.1676413409E-02 after 579 steps, step: 0.11513E-02 mylbfgs> Energy and RMS force= -1037.266462 0.9186125319E-03 after 580 steps, step: 0.90610E-03 mylbfgs> Energy and RMS force= -1037.266463 0.7175835242E-03 after 581 steps, step: 0.41143E-03 mylbfgs> Energy and RMS force= -1037.266465 0.1069499543E-02 after 582 steps, step: 0.50747E-03 mylbfgs> Energy and RMS force= -1037.266466 0.1157572457E-02 after 583 steps, step: 0.64730E-03 mylbfgs> Energy and RMS force= -1037.266467 0.8112435449E-03 after 584 steps, step: 0.39140E-03 mylbfgs> Energy and RMS force= -1037.266469 0.9529635970E-03 after 585 steps, step: 0.98762E-03 mylbfgs> Energy and RMS force= -1037.266469 0.1100467108E-02 after 586 steps, step: 0.54249E-03 mylbfgs> Energy and RMS force= -1037.266470 0.8392189246E-03 after 587 steps, step: 0.16654E-03 mylbfgs> Energy and RMS force= -1037.266472 0.8176613541E-03 after 588 steps, step: 0.89239E-03 mylbfgs> Energy and RMS force= -1037.266473 0.1236298674E-02 after 589 steps, step: 0.52945E-03 mylbfgs> Energy and RMS force= -1037.266473 0.8930343537E-03 after 590 steps, step: 0.24761E-03 mylbfgs> Energy and RMS force= -1037.266475 0.7657509458E-03 after 591 steps, step: 0.98563E-03 mylbfgs> Energy and RMS force= -1037.266476 0.9867950928E-03 after 592 steps, step: 0.56952E-03 mylbfgs> Energy and RMS force= -1037.266478 0.9545482027E-03 after 593 steps, step: 0.12525E-02 mylbfgs> Energy and RMS force= -1037.266479 0.2678477754E-02 after 594 steps, step: 0.12751E-02 mylbfgs> Energy and RMS force= -1037.266481 0.8604245886E-03 after 595 steps, step: 0.12596E-03 mylbfgs> Energy and RMS force= -1037.266482 0.5780444348E-03 after 596 steps, step: 0.57700E-04 mylbfgs> Energy and RMS force= -1037.266483 0.7265536789E-03 after 597 steps, step: 0.37481E-03 mylbfgs> Energy and RMS force= -1037.266484 0.7556696052E-03 after 598 steps, step: 0.75051E-03 mylbfgs> Energy and RMS force= -1037.266482 0.3572323468E-02 after 599 steps, step: 0.15826E-02 mylbfgs> Energy and RMS force= -1037.266486 0.6707667123E-03 after 600 steps, step: 0.18140E-03 mylbfgs> Energy and RMS force= -1037.266486 0.4982211593E-03 after 601 steps, step: 0.82036E-04 mylbfgs> Energy and RMS force= -1037.266487 0.6744912788E-03 after 602 steps, step: 0.49928E-03 mylbfgs> Energy and RMS force= -1037.266489 0.8288601590E-03 after 603 steps, step: 0.60858E-03 mylbfgs> Energy and RMS force= -1037.266488 0.2888064756E-02 after 604 steps, step: 0.19945E-02 mylbfgs> Energy and RMS force= -1037.266491 0.6482885939E-03 after 605 steps, step: 0.29140E-03 mylbfgs> Energy and RMS force= -1037.266492 0.5490987784E-03 after 606 steps, step: 0.43696E-04 mylbfgs> Energy and RMS force= -1037.266493 0.6455667161E-03 after 607 steps, step: 0.43747E-03 mylbfgs> Energy and RMS force= -1037.266493 0.1553156843E-02 after 608 steps, step: 0.72723E-03 mylbfgs> Energy and RMS force= -1037.266495 0.6782503111E-03 after 609 steps, step: 0.48884E-03 mylbfgs> Energy and RMS force= -1037.266495 0.5370759575E-03 after 610 steps, step: 0.45730E-03 mylbfgs> Energy and RMS force= -1037.266496 0.6978348772E-03 after 611 steps, step: 0.49672E-03 mylbfgs> Energy and RMS force= -1037.266497 0.1262306586E-02 after 612 steps, step: 0.84666E-03 mylbfgs> Energy and RMS force= -1037.266499 0.8077719422E-03 after 613 steps, step: 0.88647E-03 mylbfgs> Energy and RMS force= -1037.266500 0.6410425144E-03 after 614 steps, step: 0.28401E-03 mylbfgs> Energy and RMS force= -1037.266501 0.1115393174E-02 after 615 steps, step: 0.53774E-03 mylbfgs> Energy and RMS force= -1037.266502 0.9393993055E-03 after 616 steps, step: 0.39727E-03 mylbfgs> Energy and RMS force= -1037.266503 0.8361699141E-03 after 617 steps, step: 0.51792E-03 mylbfgs> Energy and RMS force= -1037.266504 0.9221113156E-03 after 618 steps, step: 0.11937E-02 mylbfgs> Energy and RMS force= -1037.266505 0.1500961501E-02 after 619 steps, step: 0.94105E-03 mylbfgs> Energy and RMS force= -1037.266505 0.6317732258E-03 after 620 steps, step: 0.18999E-03 mylbfgs> Energy and RMS force= -1037.266506 0.4791075131E-03 after 621 steps, step: 0.51405E-04 mylbfgs> Energy and RMS force= -1037.266506 0.6388494401E-03 after 622 steps, step: 0.24664E-03 mylbfgs> Energy and RMS force= -1037.266507 0.6719590952E-03 after 623 steps, step: 0.47111E-03 mylbfgs> Energy and RMS force= -1037.266508 0.2120906206E-02 after 624 steps, step: 0.12525E-02 mylbfgs> Energy and RMS force= -1037.266509 0.6520173124E-03 after 625 steps, step: 0.45996E-03 mylbfgs> Energy and RMS force= -1037.266510 0.4769580667E-03 after 626 steps, step: 0.25398E-03 mylbfgs> Energy and RMS force= -1037.266511 0.6282082346E-03 after 627 steps, step: 0.52166E-03 mylbfgs> Energy and RMS force= -1037.266512 0.7459437445E-03 after 628 steps, step: 0.71488E-03 mylbfgs> Energy and RMS force= -1037.266511 0.2772052148E-02 after 629 steps, step: 0.18847E-02 mylbfgs> Energy and RMS force= -1037.266514 0.4935353355E-03 after 630 steps, step: 0.66694E-03 mylbfgs> Energy and RMS force= -1037.266514 0.4392829645E-03 after 631 steps, step: 0.57163E-04 mylbfgs> Energy and RMS force= -1037.266515 0.6590462887E-03 after 632 steps, step: 0.29633E-03 mylbfgs> Energy and RMS force= -1037.266515 0.1729661646E-02 after 633 steps, step: 0.68433E-03 mylbfgs> Energy and RMS force= -1037.266516 0.6118270705E-03 after 634 steps, step: 0.17698E-03 mylbfgs> Energy and RMS force= -1037.266517 0.4592427798E-03 after 635 steps, step: 0.33406E-03 mylbfgs> Energy and RMS force= -1037.266517 0.5883847909E-03 after 636 steps, step: 0.55285E-03 mylbfgs> Energy and RMS force= -1037.266518 0.6607875484E-03 after 637 steps, step: 0.65994E-03 mylbfgs> Energy and RMS force= -1037.266517 0.2733501319E-02 after 638 steps, step: 0.12947E-02 mylbfgs> Energy and RMS force= -1037.266519 0.5277787860E-03 after 639 steps, step: 0.38216E-03 mylbfgs> Energy and RMS force= -1037.266520 0.3969185117E-03 after 640 steps, step: 0.11309E-03 mylbfgs> Energy and RMS force= -1037.266520 0.5492927977E-03 after 641 steps, step: 0.12010E-03 mylbfgs> Energy and RMS force= -1037.266521 0.6852342755E-03 after 642 steps, step: 0.38911E-03 mylbfgs> Energy and RMS force= -1037.266521 0.2385929146E-02 after 643 steps, step: 0.12864E-02 mylbfgs> Energy and RMS force= -1037.266522 0.5800723789E-03 after 644 steps, step: 0.11024E-03 mylbfgs> Energy and RMS force= -1037.266523 0.4270801183E-03 after 645 steps, step: 0.21656E-03 mylbfgs> Energy and RMS force= -1037.266523 0.5925308276E-03 after 646 steps, step: 0.60035E-03 mylbfgs> Energy and RMS force= -1037.266524 0.7169282795E-03 after 647 steps, step: 0.60100E-03 mylbfgs> Energy and RMS force= -1037.266524 0.2446914463E-02 after 648 steps, step: 0.13673E-02 mylbfgs> Energy and RMS force= -1037.266526 0.5893694569E-03 after 649 steps, step: 0.23190E-03 mylbfgs> Energy and RMS force= -1037.266526 0.4096720265E-03 after 650 steps, step: 0.12258E-03 mylbfgs> Energy and RMS force= -1037.266527 0.5633853124E-03 after 651 steps, step: 0.16203E-03 mylbfgs> Energy and RMS force= -1037.266527 0.6736997119E-03 after 652 steps, step: 0.40486E-03 mylbfgs> Energy and RMS force= -1037.266527 0.2255221835E-02 after 653 steps, step: 0.12757E-02 mylbfgs> Energy and RMS force= -1037.266529 0.5296313049E-03 after 654 steps, step: 0.89036E-04 mylbfgs> Energy and RMS force= -1037.266529 0.3936541351E-03 after 655 steps, step: 0.16746E-03 mylbfgs> Energy and RMS force= -1037.266529 0.5511378794E-03 after 656 steps, step: 0.47438E-03 mylbfgs> Energy and RMS force= -1037.266530 0.6664011460E-03 after 657 steps, step: 0.49659E-03 mylbfgs> Energy and RMS force= -1037.266530 0.2245082580E-02 after 658 steps, step: 0.12607E-02 mylbfgs> Energy and RMS force= -1037.266532 0.5639026067E-03 after 659 steps, step: 0.18736E-03 mylbfgs> Energy and RMS force= -1037.266532 0.4089350274E-03 after 660 steps, step: 0.89083E-04 mylbfgs> Energy and RMS force= -1037.266532 0.5715013500E-03 after 661 steps, step: 0.22144E-03 mylbfgs> Energy and RMS force= -1037.266533 0.6556366736E-03 after 662 steps, step: 0.46461E-03 mylbfgs> Energy and RMS force= -1037.266532 0.2430027862E-02 after 663 steps, step: 0.13546E-02 mylbfgs> Energy and RMS force= -1037.266534 0.5189007572E-03 after 664 steps, step: 0.99550E-04 mylbfgs> Energy and RMS force= -1037.266535 0.3693310781E-03 after 665 steps, step: 0.13438E-03 mylbfgs> Energy and RMS force= -1037.266535 0.5220860554E-03 after 666 steps, step: 0.45205E-03 mylbfgs> Energy and RMS force= -1037.266536 0.6222256358E-03 after 667 steps, step: 0.46398E-03 mylbfgs> Energy and RMS force= -1037.266535 0.2305455798E-02 after 668 steps, step: 0.12798E-02 mylbfgs> Energy and RMS force= -1037.266537 0.5398229496E-03 after 669 steps, step: 0.21711E-03 mylbfgs> Energy and RMS force= -1037.266537 0.4054709344E-03 after 670 steps, step: 0.70385E-04 mylbfgs> Energy and RMS force= -1037.266538 0.5921092431E-03 after 671 steps, step: 0.27479E-03 mylbfgs> Energy and RMS force= -1037.266539 0.6966104341E-03 after 672 steps, step: 0.52710E-03 mylbfgs> Energy and RMS force= -1037.266538 0.2570017752E-02 after 673 steps, step: 0.15951E-02 mylbfgs> Energy and RMS force= -1037.266540 0.5219387924E-03 after 674 steps, step: 0.21974E-03 mylbfgs> Energy and RMS force= -1037.266540 0.3902452211E-03 after 675 steps, step: 0.12014E-03 mylbfgs> Energy and RMS force= -1037.266541 0.5468437215E-03 after 676 steps, step: 0.47411E-03 mylbfgs> Energy and RMS force= -1037.266542 0.6361486209E-03 after 677 steps, step: 0.50790E-03 mylbfgs> Energy and RMS force= -1037.266541 0.2169762841E-02 after 678 steps, step: 0.13169E-02 mylbfgs> Energy and RMS force= -1037.266543 0.4335402443E-03 after 679 steps, step: 0.34969E-03 mylbfgs> Energy and RMS force= -1037.266543 0.3281096256E-03 after 680 steps, step: 0.68633E-04 mylbfgs> Energy and RMS force= -1037.266543 0.4592220917E-03 after 681 steps, step: 0.16095E-03 mylbfgs> Energy and RMS force= -1037.266544 0.5951974614E-03 after 682 steps, step: 0.31650E-03 mylbfgs> Energy and RMS force= -1037.266544 0.1007192131E-02 after 683 steps, step: 0.89259E-03 mylbfgs> Energy and RMS force= -1037.266545 0.4137273259E-03 after 684 steps, step: 0.18229E-03 mylbfgs> Energy and RMS force= -1037.266545 0.4201345224E-03 after 685 steps, step: 0.17928E-03 mylbfgs> Energy and RMS force= -1037.266545 0.5395107216E-03 after 686 steps, step: 0.29156E-03 mylbfgs> Energy and RMS force= -1037.266546 0.8883234436E-03 after 687 steps, step: 0.54159E-03 mylbfgs> Energy and RMS force= -1037.266546 0.5238350674E-03 after 688 steps, step: 0.49665E-03 mylbfgs> Energy and RMS force= -1037.266547 0.3564616701E-03 after 689 steps, step: 0.14050E-03 mylbfgs> Energy and RMS force= -1037.266547 0.5000901703E-03 after 690 steps, step: 0.17873E-03 mylbfgs> Energy and RMS force= -1037.266547 0.5918248628E-03 after 691 steps, step: 0.22213E-03 mylbfgs> Energy and RMS force= -1037.266548 0.5341146320E-03 after 692 steps, step: 0.32387E-03 mylbfgs> Energy and RMS force= -1037.266548 0.1445176649E-02 after 693 steps, step: 0.81996E-03 mylbfgs> Energy and RMS force= -1037.266548 0.3744538887E-03 after 694 steps, step: 0.99327E-04 mylbfgs> Energy and RMS force= -1037.266549 0.3156562203E-03 after 695 steps, step: 0.20547E-04 mylbfgs> Energy and RMS force= -1037.266549 0.3946481997E-03 after 696 steps, step: 0.22090E-03 mylbfgs> Energy and RMS force= -1037.266549 0.7131180065E-03 after 697 steps, step: 0.36189E-03 mylbfgs> Energy and RMS force= -1037.266550 0.3882759553E-03 after 698 steps, step: 0.31644E-03 mylbfgs> Energy and RMS force= -1037.266550 0.3138562871E-03 after 699 steps, step: 0.29549E-03 mylbfgs> Energy and RMS force= -1037.266550 0.4634693125E-03 after 700 steps, step: 0.31232E-03 mylbfgs> Energy and RMS force= -1037.266550 0.4509700505E-03 after 701 steps, step: 0.28403E-03 mylbfgs> Energy and RMS force= -1037.266551 0.3644594955E-03 after 702 steps, step: 0.16950E-03 mylbfgs> Energy and RMS force= -1037.266551 0.6243360576E-03 after 703 steps, step: 0.39145E-03 mylbfgs> Energy and RMS force= -1037.266551 0.5475089593E-03 after 704 steps, step: 0.23392E-03 mylbfgs> Energy and RMS force= -1037.266552 0.4025078807E-03 after 705 steps, step: 0.94542E-04 mylbfgs> Energy and RMS force= -1037.266552 0.4193029897E-03 after 706 steps, step: 0.44267E-03 mylbfgs> Energy and RMS force= -1037.266552 0.5225413987E-03 after 707 steps, step: 0.27232E-03 mylbfgs> Energy and RMS force= -1037.266553 0.4118320092E-03 after 708 steps, step: 0.19316E-03 mylbfgs> Energy and RMS force= -1037.266553 0.5569426650E-03 after 709 steps, step: 0.48031E-03 mylbfgs> Energy and RMS force= -1037.266553 0.4512471205E-03 after 710 steps, step: 0.15736E-03 mylbfgs> Energy and RMS force= -1037.266553 0.3516460116E-03 after 711 steps, step: 0.21141E-04 mylbfgs> Energy and RMS force= -1037.266554 0.3756372433E-03 after 712 steps, step: 0.24645E-03 mylbfgs> Energy and RMS force= -1037.266554 0.5962400575E-03 after 713 steps, step: 0.28662E-03 mylbfgs> Energy and RMS force= -1037.266554 0.3215270556E-03 after 714 steps, step: 0.40979E-04 mylbfgs> Energy and RMS force= -1037.266554 0.2336739654E-03 after 715 steps, step: 0.16128E-03 mylbfgs> Energy and RMS force= -1037.266554 0.2947748777E-03 after 716 steps, step: 0.17095E-03 mylbfgs> Energy and RMS force= -1037.266554 0.3231347591E-03 after 717 steps, step: 0.27417E-03 mylbfgs> Energy and RMS force= -1037.266554 0.1516534372E-02 after 718 steps, step: 0.51667E-03 mylbfgs> Energy and RMS force= -1037.266555 0.3020567187E-03 after 719 steps, step: 0.46369E-04 mylbfgs> Energy and RMS force= -1037.266555 0.2061726635E-03 after 720 steps, step: 0.19350E-04 mylbfgs> Energy and RMS force= -1037.266555 0.2730987435E-03 after 721 steps, step: 0.15771E-03 mylbfgs> Energy and RMS force= -1037.266555 0.5422970633E-03 after 722 steps, step: 0.25147E-03 mylbfgs> Energy and RMS force= -1037.266555 0.3274450018E-03 after 723 steps, step: 0.22030E-03 mylbfgs> Energy and RMS force= -1037.266556 0.2308312421E-03 after 724 steps, step: 0.28874E-03 mylbfgs> Energy and RMS force= -1037.266556 0.3243161018E-03 after 725 steps, step: 0.22874E-03 mylbfgs> Energy and RMS force= -1037.266556 0.4639358071E-03 after 726 steps, step: 0.33105E-03 mylbfgs> Energy and RMS force= -1037.266556 0.2600884855E-03 after 727 steps, step: 0.52206E-04 mylbfgs> Energy and RMS force= -1037.266556 0.2664987081E-03 after 728 steps, step: 0.71887E-04 mylbfgs> Energy and RMS force= -1037.266557 0.3196150384E-03 after 729 steps, step: 0.14094E-03 mylbfgs> Energy and RMS force= -1037.266557 0.5422038673E-03 after 730 steps, step: 0.36418E-03 mylbfgs> Energy and RMS force= -1037.266557 0.2399941704E-03 after 731 steps, step: 0.88849E-04 mylbfgs> Energy and RMS force= -1037.266557 0.2543917064E-03 after 732 steps, step: 0.99771E-04 mylbfgs> Energy and RMS force= -1037.266557 0.3200609901E-03 after 733 steps, step: 0.16709E-03 mylbfgs> Energy and RMS force= -1037.266557 0.6239466124E-03 after 734 steps, step: 0.33115E-03 mylbfgs> Energy and RMS force= -1037.266558 0.3081423090E-03 after 735 steps, step: 0.23554E-03 mylbfgs> Energy and RMS force= -1037.266558 0.2366851930E-03 after 736 steps, step: 0.12670E-03 mylbfgs> Energy and RMS force= -1037.266558 0.3316375415E-03 after 737 steps, step: 0.17284E-03 mylbfgs> Energy and RMS force= -1037.266558 0.5216666003E-03 after 738 steps, step: 0.26629E-03 mylbfgs> Energy and RMS force= -1037.266558 0.3182063808E-03 after 739 steps, step: 0.14229E-03 mylbfgs> Energy and RMS force= -1037.266558 0.2706473809E-03 after 740 steps, step: 0.24571E-03 mylbfgs> Energy and RMS force= -1037.266559 0.3415805070E-03 after 741 steps, step: 0.19307E-03 mylbfgs> Energy and RMS force= -1037.266559 0.5377346415E-03 after 742 steps, step: 0.46688E-03 mylbfgs> Energy and RMS force= -1037.266559 0.3951000983E-03 after 743 steps, step: 0.29725E-03 mylbfgs> Energy and RMS force= -1037.266559 0.3082500132E-03 after 744 steps, step: 0.13145E-03 mylbfgs> Energy and RMS force= -1037.266559 0.3813462896E-03 after 745 steps, step: 0.19357E-03 mylbfgs> Energy and RMS force= -1037.266560 0.4361237019E-03 after 746 steps, step: 0.24933E-03 mylbfgs> Energy and RMS force= -1037.266560 0.3429312538E-03 after 747 steps, step: 0.27383E-03 mylbfgs> Energy and RMS force= -1037.266560 0.3955685291E-03 after 748 steps, step: 0.45084E-03 mylbfgs> Energy and RMS force= -1037.266560 0.4128650405E-03 after 749 steps, step: 0.29693E-03 mylbfgs> Energy and RMS force= -1037.266561 0.4028455548E-03 after 750 steps, step: 0.24506E-03 mylbfgs> Energy and RMS force= -1037.266561 0.6213062864E-03 after 751 steps, step: 0.58356E-03 mylbfgs> Energy and RMS force= -1037.266561 0.4764739628E-03 after 752 steps, step: 0.31517E-03 mylbfgs> Energy and RMS force= -1037.266561 0.3694818871E-03 after 753 steps, step: 0.74677E-04 mylbfgs> Energy and RMS force= -1037.266562 0.3640921262E-03 after 754 steps, step: 0.35684E-03 mylbfgs> Energy and RMS force= -1037.266562 0.6643256019E-03 after 755 steps, step: 0.46347E-03 mylbfgs> Energy and RMS force= -1037.266562 0.3908660173E-03 after 756 steps, step: 0.25625E-03 mylbfgs> Energy and RMS force= -1037.266563 0.3164675439E-03 after 757 steps, step: 0.44692E-03 mylbfgs> Energy and RMS force= -1037.266563 0.3638676182E-03 after 758 steps, step: 0.26201E-03 mylbfgs> Energy and RMS force= -1037.266563 0.8311958554E-03 after 759 steps, step: 0.65422E-03 mylbfgs> Energy and RMS force= -1037.266563 0.3130634826E-03 after 760 steps, step: 0.11135E-03 mylbfgs> Energy and RMS force= -1037.266563 0.2793176077E-03 after 761 steps, step: 0.40718E-04 mylbfgs> Energy and RMS force= -1037.266564 0.3642396179E-03 after 762 steps, step: 0.15497E-03 mylbfgs> Energy and RMS force= -1037.266564 0.5946286965E-03 after 763 steps, step: 0.41977E-03 mylbfgs> Energy and RMS force= -1037.266564 0.3886358614E-03 after 764 steps, step: 0.56013E-03 mylbfgs> Energy and RMS force= -1037.266565 0.3011937056E-03 after 765 steps, step: 0.41939E-03 mylbfgs> Energy and RMS force= -1037.266565 0.5050937437E-03 after 766 steps, step: 0.57902E-03 mylbfgs> Energy and RMS force= -1037.266565 0.4025198277E-03 after 767 steps, step: 0.16474E-03 mylbfgs> Energy and RMS force= -1037.266565 0.3894838811E-03 after 768 steps, step: 0.15174E-03 mylbfgs> Energy and RMS force= -1037.266566 0.4314554880E-03 after 769 steps, step: 0.38486E-03 mylbfgs> Energy and RMS force= -1037.266566 0.8667062130E-03 after 770 steps, step: 0.55427E-03 mylbfgs> Energy and RMS force= -1037.266566 0.3358657207E-03 after 771 steps, step: 0.28560E-04 mylbfgs> Energy and RMS force= -1037.266566 0.2654763749E-03 after 772 steps, step: 0.14182E-03 mylbfgs> Energy and RMS force= -1037.266566 0.3596440932E-03 after 773 steps, step: 0.34831E-03 mylbfgs> Energy and RMS force= -1037.266567 0.3851786476E-03 after 774 steps, step: 0.40925E-03 mylbfgs> Energy and RMS force= -1037.266566 0.1446048666E-02 after 775 steps, step: 0.97587E-03 mylbfgs> Energy and RMS force= -1037.266567 0.3141756507E-03 after 776 steps, step: 0.14192E-03 mylbfgs> Energy and RMS force= -1037.266567 0.2233551937E-03 after 777 steps, step: 0.42675E-04 mylbfgs> Energy and RMS force= -1037.266567 0.3047540163E-03 after 778 steps, step: 0.15901E-03 mylbfgs> Energy and RMS force= -1037.266568 0.3579804275E-03 after 779 steps, step: 0.31503E-03 mylbfgs> Energy and RMS force= -1037.266567 0.1338662233E-02 after 780 steps, step: 0.10773E-02 mylbfgs> Energy and RMS force= -1037.266568 0.2901120338E-03 after 781 steps, step: 0.14506E-03 mylbfgs> Energy and RMS force= -1037.266568 0.2456142198E-03 after 782 steps, step: 0.60848E-04 mylbfgs> Energy and RMS force= -1037.266569 0.3462754907E-03 after 783 steps, step: 0.31933E-03 mylbfgs> Energy and RMS force= -1037.266569 0.6223019872E-03 after 784 steps, step: 0.47808E-03 mylbfgs> Energy and RMS force= -1037.266569 0.4219624998E-03 after 785 steps, step: 0.64786E-03 mylbfgs> Energy and RMS force= -1037.266570 0.3225057729E-03 after 786 steps, step: 0.44525E-03 mylbfgs> Energy and RMS force= -1037.266570 0.6463527299E-03 after 787 steps, step: 0.66230E-03 mylbfgs> Energy and RMS force= -1037.266570 0.4810398252E-03 after 788 steps, step: 0.40913E-03 mylbfgs> Energy and RMS force= -1037.266570 0.3828712477E-03 after 789 steps, step: 0.16057E-03 mylbfgs> Energy and RMS force= -1037.266571 0.5967450804E-03 after 790 steps, step: 0.64385E-03 mylbfgs> Energy and RMS force= -1037.266571 0.5676925584E-03 after 791 steps, step: 0.46624E-03 mylbfgs> Energy and RMS force= -1037.266571 0.3747534408E-03 after 792 steps, step: 0.57341E-04 mylbfgs> Energy and RMS force= -1037.266572 0.3022566597E-03 after 793 steps, step: 0.42913E-03 mylbfgs> Energy and RMS force= -1037.266572 0.3680399967E-03 after 794 steps, step: 0.34173E-03 mylbfgs> Energy and RMS force= -1037.266572 0.1229707607E-02 after 795 steps, step: 0.10405E-02 mylbfgs> Energy and RMS force= -1037.266572 0.3333755571E-03 after 796 steps, step: 0.11224E-03 mylbfgs> Energy and RMS force= -1037.266573 0.2563324891E-03 after 797 steps, step: 0.48870E-04 mylbfgs> Energy and RMS force= -1037.266573 0.3319423952E-03 after 798 steps, step: 0.27406E-03 mylbfgs> Energy and RMS force= -1037.266573 0.4465765047E-03 after 799 steps, step: 0.44183E-03 mylbfgs> Energy and RMS force= -1037.266573 0.6135083411E-03 after 800 steps, step: 0.88371E-03 mylbfgs> Energy and RMS force= -1037.266574 0.2788462517E-03 after 801 steps, step: 0.60931E-04 mylbfgs> Energy and RMS force= -1037.266574 0.3196139596E-03 after 802 steps, step: 0.78306E-04 mylbfgs> Energy and RMS force= -1037.266574 0.4131573721E-03 after 803 steps, step: 0.26843E-03 mylbfgs> Energy and RMS force= -1037.266574 0.9876211396E-03 after 804 steps, step: 0.81537E-03 mylbfgs> Energy and RMS force= -1037.266575 0.3728857466E-03 after 805 steps, step: 0.27379E-03 mylbfgs> Energy and RMS force= -1037.266575 0.2815342996E-03 after 806 steps, step: 0.23732E-03 mylbfgs> Energy and RMS force= -1037.266575 0.3426584048E-03 after 807 steps, step: 0.36782E-03 mylbfgs> Energy and RMS force= -1037.266575 0.4909201560E-03 after 808 steps, step: 0.51832E-03 mylbfgs> Energy and RMS force= -1037.266576 0.4583727470E-03 after 809 steps, step: 0.75382E-03 mylbfgs> Energy and RMS force= -1037.266576 0.3010976131E-03 after 810 steps, step: 0.12118E-03 mylbfgs> Energy and RMS force= -1037.266576 0.3890505453E-03 after 811 steps, step: 0.16730E-03 mylbfgs> Energy and RMS force= -1037.266576 0.5001260113E-03 after 812 steps, step: 0.31367E-03 mylbfgs> Energy and RMS force= -1037.266577 0.3941053049E-03 after 813 steps, step: 0.60886E-03 mylbfgs> Energy and RMS force= -1037.266577 0.6169638488E-03 after 814 steps, step: 0.84579E-03 mylbfgs> Energy and RMS force= -1037.266577 0.4167285850E-03 after 815 steps, step: 0.67050E-03 mylbfgs> Energy and RMS force= -1037.266578 0.4092513766E-03 after 816 steps, step: 0.33490E-03 mylbfgs> Energy and RMS force= -1037.266578 0.7525475279E-03 after 817 steps, step: 0.58842E-03 mylbfgs> Energy and RMS force= -1037.266578 0.3632470532E-03 after 818 steps, step: 0.29639E-03 mylbfgs> Energy and RMS force= -1037.266579 0.3600767414E-03 after 819 steps, step: 0.13376E-03 mylbfgs> Energy and RMS force= -1037.266579 0.4750211086E-03 after 820 steps, step: 0.53399E-03 mylbfgs> Energy and RMS force= -1037.266579 0.9633529082E-03 after 821 steps, step: 0.95393E-03 mylbfgs> Energy and RMS force= -1037.266580 0.4711031606E-03 after 822 steps, step: 0.33467E-03 mylbfgs> Energy and RMS force= -1037.266580 0.3461681441E-03 after 823 steps, step: 0.52024E-03 mylbfgs> Energy and RMS force= -1037.266580 0.4469562663E-03 after 824 steps, step: 0.51243E-03 mylbfgs> Energy and RMS force= -1037.266581 0.5880744327E-03 after 825 steps, step: 0.85444E-03 mylbfgs> Energy and RMS force= -1037.266581 0.1017694564E-02 after 826 steps, step: 0.14303E-02 mylbfgs> Energy and RMS force= -1037.266581 0.3239970339E-03 after 827 steps, step: 0.35237E-03 mylbfgs> Energy and RMS force= -1037.266582 0.3132325483E-03 after 828 steps, step: 0.10552E-03 mylbfgs> Energy and RMS force= -1037.266582 0.4140402822E-03 after 829 steps, step: 0.17414E-03 mylbfgs> Energy and RMS force= -1037.266582 0.5158825875E-03 after 830 steps, step: 0.62734E-03 mylbfgs> Energy and RMS force= -1037.266582 0.1177012454E-02 after 831 steps, step: 0.16282E-02 mylbfgs> Energy and RMS force= -1037.266583 0.3165712262E-03 after 832 steps, step: 0.14554E-03 mylbfgs> Energy and RMS force= -1037.266583 0.2804043877E-03 after 833 steps, step: 0.14634E-03 mylbfgs> Energy and RMS force= -1037.266583 0.3855567217E-03 after 834 steps, step: 0.45306E-03 mylbfgs> Energy and RMS force= -1037.266584 0.5460327860E-03 after 835 steps, step: 0.57893E-03 mylbfgs> Energy and RMS force= -1037.266584 0.5303071886E-03 after 836 steps, step: 0.10007E-02 mylbfgs> Energy and RMS force= -1037.266584 0.3041048637E-03 after 837 steps, step: 0.73087E-04 mylbfgs> Energy and RMS force= -1037.266585 0.4003095611E-03 after 838 steps, step: 0.10795E-03 mylbfgs> Energy and RMS force= -1037.266585 0.4698637819E-03 after 839 steps, step: 0.33852E-03 mylbfgs> Energy and RMS force= -1037.266585 0.7748510334E-03 after 840 steps, step: 0.10821E-02 mylbfgs> Energy and RMS force= -1037.266585 0.3650867047E-03 after 841 steps, step: 0.45484E-03 mylbfgs> Energy and RMS force= -1037.266586 0.3405157884E-03 after 842 steps, step: 0.24260E-03 mylbfgs> Energy and RMS force= -1037.266586 0.4188308858E-03 after 843 steps, step: 0.43363E-03 mylbfgs> Energy and RMS force= -1037.266586 0.7935647791E-03 after 844 steps, step: 0.75553E-03 mylbfgs> Energy and RMS force= -1037.266587 0.4124695150E-03 after 845 steps, step: 0.32532E-03 mylbfgs> Energy and RMS force= -1037.266587 0.3203713413E-03 after 846 steps, step: 0.27151E-03 mylbfgs> Energy and RMS force= -1037.266587 0.3931905463E-03 after 847 steps, step: 0.29314E-03 mylbfgs> Energy and RMS force= -1037.266587 0.6393955702E-03 after 848 steps, step: 0.70480E-03 mylbfgs> Energy and RMS force= -1037.266588 0.3790456633E-03 after 849 steps, step: 0.63640E-03 mylbfgs> Energy and RMS force= -1037.266588 0.2786602795E-03 after 850 steps, step: 0.25289E-03 mylbfgs> Energy and RMS force= -1037.266588 0.3996538955E-03 after 851 steps, step: 0.38487E-03 mylbfgs> Energy and RMS force= -1037.266588 0.5164178969E-03 after 852 steps, step: 0.33870E-03 mylbfgs> Energy and RMS force= -1037.266588 0.3644806420E-03 after 853 steps, step: 0.22905E-03 mylbfgs> Energy and RMS force= -1037.266589 0.3438305266E-03 after 854 steps, step: 0.47013E-03 mylbfgs> Energy and RMS force= -1037.266589 0.4136917292E-03 after 855 steps, step: 0.23877E-03 mylbfgs> Energy and RMS force= -1037.266589 0.3833573189E-03 after 856 steps, step: 0.23689E-03 mylbfgs> Energy and RMS force= -1037.266589 0.8498717268E-03 after 857 steps, step: 0.96446E-03 mylbfgs> Energy and RMS force= -1037.266590 0.3430862381E-03 after 858 steps, step: 0.34477E-03 mylbfgs> Energy and RMS force= -1037.266590 0.2402333141E-03 after 859 steps, step: 0.73377E-04 mylbfgs> Energy and RMS force= -1037.266590 0.2135892004E-03 after 860 steps, step: 0.11154E-03 mylbfgs> Energy and RMS force= -1037.266590 0.6538808345E-03 after 861 steps, step: 0.47558E-03 mylbfgs> Energy and RMS force= -1037.266590 0.3144389241E-03 after 862 steps, step: 0.21402E-03 mylbfgs> Energy and RMS force= -1037.266590 0.2462739579E-03 after 863 steps, step: 0.32985E-03 mylbfgs> Energy and RMS force= -1037.266591 0.3042959790E-03 after 864 steps, step: 0.36228E-03 mylbfgs> Energy and RMS force= -1037.266591 0.3829852331E-03 after 865 steps, step: 0.48822E-03 mylbfgs> Energy and RMS force= -1037.266591 0.8810023085E-03 after 866 steps, step: 0.96262E-03 mylbfgs> Energy and RMS force= -1037.266591 0.2479043551E-03 after 867 steps, step: 0.27064E-03 mylbfgs> Energy and RMS force= -1037.266591 0.2339240851E-03 after 868 steps, step: 0.85247E-04 mylbfgs> Energy and RMS force= -1037.266591 0.3084181536E-03 after 869 steps, step: 0.10904E-03 mylbfgs> Energy and RMS force= -1037.266592 0.4583141339E-03 after 870 steps, step: 0.44788E-03 mylbfgs> Energy and RMS force= -1037.266592 0.6417694254E-03 after 871 steps, step: 0.10712E-02 mylbfgs> Energy and RMS force= -1037.266592 0.2685037703E-03 after 872 steps, step: 0.20417E-03 mylbfgs> Energy and RMS force= -1037.266592 0.2718061494E-03 after 873 steps, step: 0.29282E-03 mylbfgs> Energy and RMS force= -1037.266593 0.3048412580E-03 after 874 steps, step: 0.30625E-03 mylbfgs> Energy and RMS force= -1037.266593 0.8748280392E-03 after 875 steps, step: 0.66818E-03 mylbfgs> Energy and RMS force= -1037.266593 0.2604045325E-03 after 876 steps, step: 0.88782E-04 mylbfgs> Energy and RMS force= -1037.266593 0.2045656736E-03 after 877 steps, step: 0.32660E-04 mylbfgs> Energy and RMS force= -1037.266593 0.2711259421E-03 after 878 steps, step: 0.12541E-03 mylbfgs> Energy and RMS force= -1037.266593 0.3303284237E-03 after 879 steps, step: 0.33042E-03 mylbfgs> Energy and RMS force= -1037.266593 0.1124236797E-02 after 880 steps, step: 0.90100E-03 mylbfgs> Energy and RMS force= -1037.266594 0.2615564493E-03 after 881 steps, step: 0.45934E-04 mylbfgs> Energy and RMS force= -1037.266594 0.2018233459E-03 after 882 steps, step: 0.93801E-04 mylbfgs> Energy and RMS force= -1037.266594 0.2764695830E-03 after 883 steps, step: 0.33109E-03 mylbfgs> Energy and RMS force= -1037.266594 0.3924240777E-03 after 884 steps, step: 0.44190E-03 mylbfgs> Energy and RMS force= -1037.266594 0.5759670130E-03 after 885 steps, step: 0.91895E-03 mylbfgs> Energy and RMS force= -1037.266595 0.3032674803E-03 after 886 steps, step: 0.17612E-03 mylbfgs> Energy and RMS force= -1037.266595 0.3129507055E-03 after 887 steps, step: 0.13067E-03 mylbfgs> Energy and RMS force= -1037.266595 0.3733033634E-03 after 888 steps, step: 0.24298E-03 mylbfgs> Energy and RMS force= -1037.266595 0.6665916963E-03 after 889 steps, step: 0.74982E-03 mylbfgs> Energy and RMS force= -1037.266596 0.2962659866E-03 after 890 steps, step: 0.31846E-03 mylbfgs> Energy and RMS force= -1037.266596 0.2534570219E-03 after 891 steps, step: 0.28448E-03 mylbfgs> Energy and RMS force= -1037.266596 0.2909252871E-03 after 892 steps, step: 0.31984E-03 mylbfgs> Energy and RMS force= -1037.266596 0.5238596068E-03 after 893 steps, step: 0.55855E-03 mylbfgs> Energy and RMS force= -1037.266596 0.2987174312E-03 after 894 steps, step: 0.38092E-03 mylbfgs> Energy and RMS force= -1037.266596 0.2366161780E-03 after 895 steps, step: 0.14303E-03 mylbfgs> Energy and RMS force= -1037.266597 0.3271728149E-03 after 896 steps, step: 0.20268E-03 mylbfgs> Energy and RMS force= -1037.266597 0.4792227506E-03 after 897 steps, step: 0.35748E-03 mylbfgs> Energy and RMS force= -1037.266597 0.3240231005E-03 after 898 steps, step: 0.21998E-03 mylbfgs> Energy and RMS force= -1037.266597 0.3031887614E-03 after 899 steps, step: 0.65846E-03 mylbfgs> Energy and RMS force= -1037.266597 0.3830774551E-03 after 900 steps, step: 0.42162E-03 mylbfgs> Energy and RMS force= -1037.266598 0.3269675428E-03 after 901 steps, step: 0.73338E-03 mylbfgs> Energy and RMS force= -1037.266598 0.4707226470E-03 after 902 steps, step: 0.45067E-03 mylbfgs> Energy and RMS force= -1037.266598 0.2777949074E-03 after 903 steps, step: 0.20984E-03 mylbfgs> Energy and RMS force= -1037.266598 0.2607463918E-03 after 904 steps, step: 0.59610E-04 mylbfgs> Energy and RMS force= -1037.266598 0.3514216756E-03 after 905 steps, step: 0.28480E-03 mylbfgs> Energy and RMS force= -1037.266599 0.5642523350E-03 after 906 steps, step: 0.64562E-03 mylbfgs> Energy and RMS force= -1037.266599 0.2584346533E-03 after 907 steps, step: 0.15467E-03 mylbfgs> Energy and RMS force= -1037.266599 0.2430107544E-03 after 908 steps, step: 0.30613E-03 mylbfgs> Energy and RMS force= -1037.266599 0.2821982138E-03 after 909 steps, step: 0.30907E-03 mylbfgs> Energy and RMS force= -1037.266599 0.4517507974E-03 after 910 steps, step: 0.47538E-03 mylbfgs> Energy and RMS force= -1037.266599 0.3351272659E-03 after 911 steps, step: 0.52017E-03 mylbfgs> Energy and RMS force= -1037.266600 0.1800766030E-03 after 912 steps, step: 0.12297E-03 mylbfgs> Energy and RMS force= -1037.266600 0.2119785051E-03 after 913 steps, step: 0.63674E-04 mylbfgs> Energy and RMS force= -1037.266600 0.2864558005E-03 after 914 steps, step: 0.17576E-03 mylbfgs> Energy and RMS force= -1037.266600 0.3150905240E-03 after 915 steps, step: 0.42951E-03 mylbfgs> Energy and RMS force= -1037.266600 0.2213886047E-03 after 916 steps, step: 0.34328E-03 mylbfgs> Energy and RMS force= -1037.266600 0.2372440823E-03 after 917 steps, step: 0.33978E-03 mylbfgs> Energy and RMS force= -1037.266600 0.3009050188E-03 after 918 steps, step: 0.25321E-03 mylbfgs> Energy and RMS force= -1037.266600 0.3282816163E-03 after 919 steps, step: 0.32924E-03 mylbfgs> Energy and RMS force= -1037.266600 0.2859733951E-03 after 920 steps, step: 0.18993E-03 mylbfgs> Energy and RMS force= -1037.266601 0.2310329543E-03 after 921 steps, step: 0.69875E-04 mylbfgs> Energy and RMS force= -1037.266601 0.2605236457E-03 after 922 steps, step: 0.14371E-03 mylbfgs> Energy and RMS force= -1037.266601 0.5205166787E-03 after 923 steps, step: 0.47405E-03 mylbfgs> Energy and RMS force= -1037.266601 0.2355402425E-03 after 924 steps, step: 0.31394E-03 mylbfgs> Energy and RMS force= -1037.266601 0.1989390843E-03 after 925 steps, step: 0.24597E-03 mylbfgs> Energy and RMS force= -1037.266601 0.2413605992E-03 after 926 steps, step: 0.29134E-03 mylbfgs> Energy and RMS force= -1037.266601 0.4236814756E-03 after 927 steps, step: 0.36262E-03 mylbfgs> Energy and RMS force= -1037.266601 0.2320382862E-03 after 928 steps, step: 0.19943E-03 mylbfgs> Energy and RMS force= -1037.266602 0.1836719060E-03 after 929 steps, step: 0.75933E-04 mylbfgs> Energy and RMS force= -1037.266602 0.2492451185E-03 after 930 steps, step: 0.99261E-04 mylbfgs> Energy and RMS force= -1037.266602 0.3381432620E-03 after 931 steps, step: 0.25270E-03 mylbfgs> Energy and RMS force= -1037.266602 0.2393137900E-03 after 932 steps, step: 0.24944E-03 mylbfgs> Energy and RMS force= -1037.266602 0.2360726084E-03 after 933 steps, step: 0.45924E-03 mylbfgs> Energy and RMS force= -1037.266602 0.3202197604E-03 after 934 steps, step: 0.31373E-03 mylbfgs> Energy and RMS force= -1037.266602 0.2691080705E-03 after 935 steps, step: 0.18131E-03 mylbfgs> Energy and RMS force= -1037.266602 0.3473957750E-03 after 936 steps, step: 0.42418E-03 mylbfgs> Energy and RMS force= -1037.266603 0.4318950067E-03 after 937 steps, step: 0.29001E-03 mylbfgs> Energy and RMS force= -1037.266603 0.2399497444E-03 after 938 steps, step: 0.23429E-04 mylbfgs> Energy and RMS force= -1037.266603 0.1932034083E-03 after 939 steps, step: 0.13604E-03 mylbfgs> Energy and RMS force= -1037.266603 0.2177639143E-03 after 940 steps, step: 0.25074E-03 mylbfgs> Energy and RMS force= -1037.266603 0.4818615286E-03 after 941 steps, step: 0.47265E-03 mylbfgs> Energy and RMS force= -1037.266603 0.2084473564E-03 after 942 steps, step: 0.31527E-03 mylbfgs> Energy and RMS force= -1037.266603 0.1811077362E-03 after 943 steps, step: 0.11070E-03 mylbfgs> Energy and RMS force= -1037.266603 0.2228777411E-03 after 944 steps, step: 0.17241E-03 mylbfgs> Energy and RMS force= -1037.266603 0.3615521765E-03 after 945 steps, step: 0.30740E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2186374678E-03 after 946 steps, step: 0.34951E-03 mylbfgs> Energy and RMS force= -1037.266604 0.1774713814E-03 after 947 steps, step: 0.13527E-03 mylbfgs> Energy and RMS force= -1037.266604 0.3119891124E-03 after 948 steps, step: 0.28770E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2941885910E-03 after 949 steps, step: 0.20504E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2317119174E-03 after 950 steps, step: 0.15153E-03 mylbfgs> Energy and RMS force= -1037.266604 0.3222344634E-03 after 951 steps, step: 0.44457E-03 mylbfgs> Energy and RMS force= -1037.266604 0.3152718865E-03 after 952 steps, step: 0.19841E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2261118576E-03 after 953 steps, step: 0.16464E-04 mylbfgs> Energy and RMS force= -1037.266604 0.1932797042E-03 after 954 steps, step: 0.24527E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2299904632E-03 after 955 steps, step: 0.19245E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2056237071E-03 after 956 steps, step: 0.53475E-03 mylbfgs> Energy and RMS force= -1037.266605 0.4015337228E-03 after 957 steps, step: 0.41809E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2582810408E-03 after 958 steps, step: 0.24087E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2090432319E-03 after 959 steps, step: 0.18239E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2516157618E-03 after 960 steps, step: 0.19933E-03 mylbfgs> Energy and RMS force= -1037.266605 0.3166858299E-03 after 961 steps, step: 0.46560E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2821076189E-03 after 962 steps, step: 0.35665E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2072329643E-03 after 963 steps, step: 0.20066E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2232143650E-03 after 964 steps, step: 0.27322E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2979408881E-03 after 965 steps, step: 0.27662E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2168821367E-03 after 966 steps, step: 0.20176E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2160774463E-03 after 967 steps, step: 0.24120E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2547631748E-03 after 968 steps, step: 0.19089E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2217071058E-03 after 969 steps, step: 0.19766E-03 mylbfgs> Energy and RMS force= -1037.266606 0.3183366787E-03 after 970 steps, step: 0.45321E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2929570138E-03 after 971 steps, step: 0.29046E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2196349436E-03 after 972 steps, step: 0.81833E-04 mylbfgs> Energy and RMS force= -1037.266607 0.2031818104E-03 after 973 steps, step: 0.26625E-03 mylbfgs> Energy and RMS force= -1037.266607 0.3864748826E-03 after 974 steps, step: 0.30789E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2378242234E-03 after 975 steps, step: 0.15997E-03 mylbfgs> Energy and RMS force= -1037.266607 0.1873127499E-03 after 976 steps, step: 0.32032E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2248801961E-03 after 977 steps, step: 0.22173E-03 mylbfgs> Energy and RMS force= -1037.266607 0.3404270347E-03 after 978 steps, step: 0.49722E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2079525248E-03 after 979 steps, step: 0.12984E-03 mylbfgs> Energy and RMS force= -1037.266607 0.1993573784E-03 after 980 steps, step: 0.48483E-04 mylbfgs> Energy and RMS force= -1037.266607 0.2407972842E-03 after 981 steps, step: 0.16095E-03 mylbfgs> Energy and RMS force= -1037.266607 0.4144609109E-03 after 982 steps, step: 0.37766E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1869617941E-03 after 983 steps, step: 0.10426E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1589904032E-03 after 984 steps, step: 0.17947E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1896436689E-03 after 985 steps, step: 0.18176E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3601582175E-03 after 986 steps, step: 0.33967E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1921447950E-03 after 987 steps, step: 0.29683E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1456479899E-03 after 988 steps, step: 0.26421E-04 mylbfgs> Energy and RMS force= -1037.266608 0.2133492451E-03 after 989 steps, step: 0.86472E-04 mylbfgs> Energy and RMS force= -1037.266608 0.3390524694E-03 after 990 steps, step: 0.21743E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1981900833E-03 after 991 steps, step: 0.10582E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1464282171E-03 after 992 steps, step: 0.30317E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1595551853E-03 after 993 steps, step: 0.14216E-03 mylbfgs> Energy and RMS force= -1037.266608 0.4937563180E-03 after 994 steps, step: 0.40395E-03 mylbfgs> Energy and RMS force= -1037.266608 0.1478008414E-03 after 995 steps, step: 0.73969E-04 mylbfgs> Energy and RMS force= -1037.266608 0.1198704090E-03 after 996 steps, step: 0.47061E-04 mylbfgs> Energy and RMS force= -1037.266609 0.1511413079E-03 after 997 steps, step: 0.44958E-04 mylbfgs> Energy and RMS force= -1037.266609 0.3451840643E-03 after 998 steps, step: 0.20791E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1723924717E-03 after 999 steps, step: 0.11770E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1264988760E-03 after 1000 steps, step: 0.21310E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1521217449E-03 after 1001 steps, step: 0.17395E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2641269561E-03 after 1002 steps, step: 0.23404E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1743245761E-03 after 1003 steps, step: 0.25020E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1339889034E-03 after 1004 steps, step: 0.26237E-04 mylbfgs> Energy and RMS force= -1037.266609 0.2225889486E-03 after 1005 steps, step: 0.72861E-04 mylbfgs> Energy and RMS force= -1037.266609 0.2777088835E-03 after 1006 steps, step: 0.17903E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1689770836E-03 after 1007 steps, step: 0.99946E-04 mylbfgs> Energy and RMS force= -1037.266609 0.1317859521E-03 after 1008 steps, step: 0.30865E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1466188591E-03 after 1009 steps, step: 0.10279E-03 mylbfgs> Energy and RMS force= -1037.266609 0.4858217486E-03 after 1010 steps, step: 0.41196E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2346111118E-03 after 1011 steps, step: 0.29487E-04 mylbfgs> Energy and RMS force= -1037.266609 0.1316825552E-03 after 1012 steps, step: 0.95491E-04 mylbfgs> Energy and RMS force= -1037.266609 0.1348145150E-03 after 1013 steps, step: 0.42416E-04 mylbfgs> Energy and RMS force= -1037.266609 0.1846419916E-03 after 1014 steps, step: 0.12618E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2405447008E-03 after 1015 steps, step: 0.28828E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2448259019E-03 after 1016 steps, step: 0.41673E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1780848893E-03 after 1017 steps, step: 0.10172E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1556304140E-03 after 1018 steps, step: 0.81111E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1614988437E-03 after 1019 steps, step: 0.36393E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1323003610E-03 after 1020 steps, step: 0.78753E-04 mylbfgs> Energy and RMS force= -1037.266610 0.3214479891E-03 after 1021 steps, step: 0.14053E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1657608362E-03 after 1022 steps, step: 0.11280E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1244276505E-03 after 1023 steps, step: 0.87766E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1189215262E-03 after 1024 steps, step: 0.16341E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2290929531E-03 after 1025 steps, step: 0.13906E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1233932626E-03 after 1026 steps, step: 0.69871E-04 mylbfgs> Energy and RMS force= -1037.266610 0.8908210698E-04 after 1027 steps, step: 0.37849E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1123493996E-03 after 1028 steps, step: 0.32069E-04 mylbfgs> Energy and RMS force= -1037.266610 0.3131532573E-03 after 1029 steps, step: 0.10902E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1414321781E-03 after 1030 steps, step: 0.44700E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1246380518E-03 after 1031 steps, step: 0.68828E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1369790364E-03 after 1032 steps, step: 0.12828E-03 mylbfgs> Energy and RMS force= -1037.266610 0.3330903960E-03 after 1033 steps, step: 0.17239E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1594392930E-03 after 1034 steps, step: 0.79459E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1235762322E-03 after 1035 steps, step: 0.51900E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1325217780E-03 after 1036 steps, step: 0.47897E-04 mylbfgs> Energy and RMS force= -1037.266610 0.2385215654E-03 after 1037 steps, step: 0.92618E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1632269729E-03 after 1038 steps, step: 0.11162E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2042947219E-03 after 1039 steps, step: 0.15480E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1817710067E-03 after 1040 steps, step: 0.14620E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1460572724E-03 after 1041 steps, step: 0.49712E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1620664710E-03 after 1042 steps, step: 0.17607E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2879001043E-03 after 1043 steps, step: 0.18205E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1526369962E-03 after 1044 steps, step: 0.83426E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1143360165E-03 after 1045 steps, step: 0.65754E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1471902021E-03 after 1046 steps, step: 0.64802E-04 mylbfgs> Energy and RMS force= -1037.266611 0.2426318166E-03 after 1047 steps, step: 0.13688E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1562017319E-03 after 1048 steps, step: 0.78435E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1288478705E-03 after 1049 steps, step: 0.94100E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1667093897E-03 after 1050 steps, step: 0.95792E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1965442484E-03 after 1051 steps, step: 0.12759E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1497448743E-03 after 1052 steps, step: 0.72583E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1594388259E-03 after 1053 steps, step: 0.10404E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1752321512E-03 after 1054 steps, step: 0.77506E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1718066153E-03 after 1055 steps, step: 0.89455E-04 mylbfgs> Energy and RMS force= -1037.266611 0.4378893135E-03 after 1056 steps, step: 0.25236E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1381374816E-03 after 1057 steps, step: 0.76595E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1126070997E-03 after 1058 steps, step: 0.20803E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1424330990E-03 after 1059 steps, step: 0.11437E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2718045349E-03 after 1060 steps, step: 0.14960E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1718674675E-03 after 1061 steps, step: 0.11882E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1230940791E-03 after 1062 steps, step: 0.14826E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1562824971E-03 after 1063 steps, step: 0.94411E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1563470733E-03 after 1064 steps, step: 0.10860E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1978248434E-03 after 1065 steps, step: 0.10354E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1170728221E-03 after 1066 steps, step: 0.36335E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1281472289E-03 after 1067 steps, step: 0.53790E-04 mylbfgs> Energy and RMS force= -1037.266611 0.2048726854E-03 after 1068 steps, step: 0.10188E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1434377903E-03 after 1069 steps, step: 0.14972E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1154203446E-03 after 1070 steps, step: 0.10384E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2201787342E-03 after 1071 steps, step: 0.14703E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1978865862E-03 after 1072 steps, step: 0.10496E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1279678789E-03 after 1073 steps, step: 0.14493E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1390238143E-03 after 1074 steps, step: 0.57450E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1674894575E-03 after 1075 steps, step: 0.10216E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1389419107E-03 after 1076 steps, step: 0.21012E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1008240081E-03 after 1077 steps, step: 0.74541E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1292246020E-03 after 1078 steps, step: 0.73278E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1857332276E-03 after 1079 steps, step: 0.75831E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1414883113E-03 after 1080 steps, step: 0.93460E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1092259343E-03 after 1081 steps, step: 0.35260E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1570064943E-03 after 1082 steps, step: 0.71835E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2168024504E-03 after 1083 steps, step: 0.10726E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1646584385E-03 after 1084 steps, step: 0.15083E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1911374429E-03 after 1085 steps, step: 0.19122E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1502841257E-03 after 1086 steps, step: 0.64443E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1482616261E-03 after 1087 steps, step: 0.32210E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2112751019E-03 after 1088 steps, step: 0.98896E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2160905767E-03 after 1089 steps, step: 0.12461E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1348219405E-03 after 1090 steps, step: 0.37386E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1169051249E-03 after 1091 steps, step: 0.95947E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1324215106E-03 after 1092 steps, step: 0.85752E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2516399196E-03 after 1093 steps, step: 0.19513E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1366235005E-03 after 1094 steps, step: 0.61533E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1152731920E-03 after 1095 steps, step: 0.15706E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1154902096E-03 after 1096 steps, step: 0.45956E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2293542943E-03 after 1097 steps, step: 0.10160E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1252850760E-03 after 1098 steps, step: 0.61606E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1098187114E-03 after 1099 steps, step: 0.89824E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1271011605E-03 after 1100 steps, step: 0.90923E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1911755449E-03 after 1101 steps, step: 0.14424E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1992149628E-03 after 1102 steps, step: 0.17997E-03 mylbfgs> Energy and RMS force= -1037.266612 0.9764540084E-04 after 1103 steps, step: 0.30687E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1011250427E-03 after 1104 steps, step: 0.23019E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1059087499E-03 after 1105 steps, step: 0.40355E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2373032078E-03 after 1106 steps, step: 0.16719E-03 mylbfgs> Energy and RMS force= -1037.266612 0.9365144598E-04 after 1107 steps, step: 0.10125E-03 mylbfgs> Energy and RMS force= -1037.266612 0.7371175515E-04 after 1108 steps, step: 0.19788E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9812744249E-04 after 1109 steps, step: 0.60633E-04 mylbfgs> Energy and RMS force= -1037.266612 0.3111324674E-03 after 1110 steps, step: 0.94642E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1078800308E-03 after 1111 steps, step: 0.16424E-04 mylbfgs> Energy and RMS force= -1037.266612 0.7024445828E-04 after 1112 steps, step: 0.15709E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9624815760E-04 after 1113 steps, step: 0.42645E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1014578451E-03 after 1114 steps, step: 0.59859E-04 mylbfgs> Energy and RMS force= -1037.266612 0.3892585808E-03 after 1115 steps, step: 0.14370E-03 mylbfgs> Energy and RMS force= -1037.266612 0.9151971100E-04 after 1116 steps, step: 0.32305E-04 mylbfgs> Energy and RMS force= -1037.266612 0.6129934937E-04 after 1117 steps, step: 0.12128E-04 mylbfgs> Energy and RMS force= -1037.266612 0.8350731623E-04 after 1118 steps, step: 0.43717E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1353051299E-03 after 1119 steps, step: 0.53181E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9394033624E-04 after 1120 steps, step: 0.76273E-04 mylbfgs> Energy and RMS force= -1037.266612 0.8195865362E-04 after 1121 steps, step: 0.56283E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1637013003E-03 after 1122 steps, step: 0.82915E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9682857630E-04 after 1123 steps, step: 0.21457E-04 mylbfgs> Energy and RMS force= -1037.266612 0.8774629164E-04 after 1124 steps, step: 0.20366E-04 mylbfgs> Energy and RMS force= -1037.266612 0.7804047710E-04 after 1125 steps, step: 0.53321E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1146592475E-03 after 1126 steps, step: 0.62112E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9202405164E-04 after 1127 steps, step: 0.71367E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1036294998E-03 after 1128 steps, step: 0.56331E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1032020958E-03 after 1129 steps, step: 0.46926E-04 mylbfgs> Energy and RMS force= -1037.266612 0.7681294080E-04 after 1130 steps, step: 0.93031E-05 mylbfgs> Energy and RMS force= -1037.266612 0.9650809350E-04 after 1131 steps, step: 0.32349E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1035409582E-03 after 1132 steps, step: 0.56927E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2656549048E-03 after 1133 steps, step: 0.13971E-03 mylbfgs> Energy and RMS force= -1037.266612 0.7920881517E-04 after 1134 steps, step: 0.33950E-04 mylbfgs> Energy and RMS force= -1037.266612 0.6457701034E-04 after 1135 steps, step: 0.16783E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9048571475E-04 after 1136 steps, step: 0.49316E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1424252172E-03 after 1137 steps, step: 0.61777E-04 mylbfgs> Energy and RMS force= -1037.266612 0.8623838061E-04 after 1138 steps, step: 0.65124E-04 mylbfgs> Energy and RMS force= -1037.266612 0.6801934010E-04 after 1139 steps, step: 0.34909E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1203818731E-03 after 1140 steps, step: 0.49632E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1241141883E-03 after 1141 steps, step: 0.45897E-04 mylbfgs> Energy and RMS force= -1037.266612 0.9991679146E-04 after 1142 steps, step: 0.42681E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1324525113E-03 after 1143 steps, step: 0.10413E-03 mylbfgs> Energy and RMS force= -1037.266612 0.8737254261E-04 after 1144 steps, step: 0.29416E-04 mylbfgs> Energy and RMS force= -1037.266612 0.7335842247E-04 after 1145 steps, step: 0.83798E-05 mylbfgs> Energy and RMS force= -1037.266613 0.8029372350E-04 after 1146 steps, step: 0.38259E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1538740046E-03 after 1147 steps, step: 0.47703E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7722917947E-04 after 1148 steps, step: 0.14399E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6236177327E-04 after 1149 steps, step: 0.30792E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7868440316E-04 after 1150 steps, step: 0.38810E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8596052319E-04 after 1151 steps, step: 0.55070E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1784708860E-03 after 1152 steps, step: 0.10317E-03 mylbfgs> Energy and RMS force= -1037.266613 0.7999141814E-04 after 1153 steps, step: 0.81736E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5422628947E-04 after 1154 steps, step: 0.17817E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8045714408E-04 after 1155 steps, step: 0.16997E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1194402179E-03 after 1156 steps, step: 0.40387E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7566207089E-04 after 1157 steps, step: 0.27067E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6825239520E-04 after 1158 steps, step: 0.87930E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7928707192E-04 after 1159 steps, step: 0.40309E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1057564194E-03 after 1160 steps, step: 0.11921E-03 mylbfgs> Energy and RMS force= -1037.266613 0.8728725812E-04 after 1161 steps, step: 0.36613E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8146949243E-04 after 1162 steps, step: 0.12708E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1423606164E-03 after 1163 steps, step: 0.33595E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8738980640E-04 after 1164 steps, step: 0.44533E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6670011744E-04 after 1165 steps, step: 0.31834E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8766367132E-04 after 1166 steps, step: 0.95581E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1293612816E-03 after 1167 steps, step: 0.56467E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8331462863E-04 after 1168 steps, step: 0.91996E-05 mylbfgs> Energy and RMS force= -1037.266613 0.6727518024E-04 after 1169 steps, step: 0.34370E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7867637845E-04 after 1170 steps, step: 0.25342E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1761385895E-03 after 1171 steps, step: 0.11550E-03 mylbfgs> Energy and RMS force= -1037.266613 0.7080006783E-04 after 1172 steps, step: 0.32144E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6309926743E-04 after 1173 steps, step: 0.13980E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7033425917E-04 after 1174 steps, step: 0.39034E-04 mylbfgs> Energy and RMS force= -1037.266613 0.2158147889E-03 after 1175 steps, step: 0.87143E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7481588094E-04 after 1176 steps, step: 0.11704E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5572136368E-04 after 1177 steps, step: 0.17108E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6473458727E-04 after 1178 steps, step: 0.34410E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7858818015E-04 after 1179 steps, step: 0.49231E-04 mylbfgs> Energy and RMS force= -1037.266613 0.2109517372E-03 after 1180 steps, step: 0.13232E-03 mylbfgs> Energy and RMS force= -1037.266613 0.6293191723E-04 after 1181 steps, step: 0.18330E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5919723526E-04 after 1182 steps, step: 0.76686E-05 mylbfgs> Energy and RMS force= -1037.266613 0.7575432893E-04 after 1183 steps, step: 0.28810E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1735849009E-03 after 1184 steps, step: 0.76597E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8135273763E-04 after 1185 steps, step: 0.57858E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6004178821E-04 after 1186 steps, step: 0.47260E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6875803600E-04 after 1187 steps, step: 0.53853E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1393041996E-03 after 1188 steps, step: 0.61842E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7053872563E-04 after 1189 steps, step: 0.34403E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5584109205E-04 after 1190 steps, step: 0.21362E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6543357800E-04 after 1191 steps, step: 0.26102E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8641974517E-04 after 1192 steps, step: 0.57574E-04 mylbfgs> Energy and RMS force= -1037.266613 0.2174944957E-03 after 1193 steps, step: 0.12074E-03 mylbfgs> Energy and RMS force= -1037.266613 0.5623500136E-04 after 1194 steps, step: 0.19455E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5149353360E-04 after 1195 steps, step: 0.53792E-05 mylbfgs> Energy and RMS force= -1037.266613 0.6989740716E-04 after 1196 steps, step: 0.32529E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1397810507E-03 after 1197 steps, step: 0.54913E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7439843385E-04 after 1198 steps, step: 0.56697E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5832091438E-04 after 1199 steps, step: 0.44869E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8653583177E-04 after 1200 steps, step: 0.48144E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1112118830E-03 after 1201 steps, step: 0.64044E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7338363697E-04 after 1202 steps, step: 0.26790E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6909423890E-04 after 1203 steps, step: 0.40727E-04 mylbfgs> Energy and RMS force= -1037.266613 0.9033530293E-04 after 1204 steps, step: 0.30513E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7949853270E-04 after 1205 steps, step: 0.28425E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1435217374E-03 after 1206 steps, step: 0.10654E-03 mylbfgs> Energy and RMS force= -1037.266613 0.7861136806E-04 after 1207 steps, step: 0.39726E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6131620285E-04 after 1208 steps, step: 0.64791E-05 mylbfgs> Energy and RMS force= -1037.266613 0.6410551988E-04 after 1209 steps, step: 0.30984E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1628033473E-03 after 1210 steps, step: 0.63782E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7009264016E-04 after 1211 steps, step: 0.15180E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5540563754E-04 after 1212 steps, step: 0.34914E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7278734388E-04 after 1213 steps, step: 0.50431E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7927686175E-04 after 1214 steps, step: 0.65238E-04 mylbfgs> Energy and RMS force= -1037.266613 0.2885016358E-03 after 1215 steps, step: 0.12008E-03 mylbfgs> Energy and RMS force= -1037.266613 0.7448084796E-04 after 1216 steps, step: 0.15736E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4612463282E-04 after 1217 steps, step: 0.79421E-05 mylbfgs> Energy and RMS force= -1037.266613 0.6302155536E-04 after 1218 steps, step: 0.25482E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7058470781E-04 after 1219 steps, step: 0.47681E-04 mylbfgs> Energy and RMS force= -1037.266613 0.9424095974E-04 after 1220 steps, step: 0.12248E-03 mylbfgs> Energy and RMS force= -1037.266613 0.3877863883E-03 after 1221 steps, step: 0.27834E-03 mylbfgs> Energy and RMS force= -1037.266613 0.6161157465E-04 after 1222 steps, step: 0.92139E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4500068655E-04 after 1223 steps, step: 0.10448E-04 mylbfgs> Energy and RMS force= -1037.266613 0.9484675122E-04 after 1224 steps, step: 0.56108E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8567143903E-04 after 1225 steps, step: 0.43119E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7004088628E-04 after 1226 steps, step: 0.34597E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8887893233E-04 after 1227 steps, step: 0.11066E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2027282098E-03 after 1228 steps, step: 0.84317E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7775551949E-04 after 1229 steps, step: 0.99218E-05 mylbfgs> Energy and RMS force= -1037.266613 0.5930338327E-04 after 1230 steps, step: 0.17697E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7501061355E-04 after 1231 steps, step: 0.50623E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7343924082E-04 after 1232 steps, step: 0.70626E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1337572857E-03 after 1233 steps, step: 0.15578E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1235720326E-03 after 1234 steps, step: 0.18845E-03 mylbfgs> Energy and RMS force= -1037.266613 0.6596852399E-04 after 1235 steps, step: 0.37081E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6137163133E-04 after 1236 steps, step: 0.28452E-04 mylbfgs> Energy and RMS force= -1037.266613 0.9617805439E-04 after 1237 steps, step: 0.43069E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7544257451E-04 after 1238 steps, step: 0.82477E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1198697914E-03 after 1239 steps, step: 0.13806E-03 mylbfgs> Energy and RMS force= -1037.266613 0.7366251095E-04 after 1240 steps, step: 0.79961E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6456664053E-04 after 1241 steps, step: 0.15501E-04 mylbfgs> Energy and RMS force= -1037.266613 0.8951095261E-04 after 1242 steps, step: 0.38167E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1142767442E-03 after 1243 steps, step: 0.58176E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7516441889E-04 after 1244 steps, step: 0.29813E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6873536961E-04 after 1245 steps, step: 0.81222E-04 mylbfgs> Energy and RMS force= -1037.266613 0.9484888269E-04 after 1246 steps, step: 0.53928E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7788121448E-04 after 1247 steps, step: 0.51474E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1081317635E-03 after 1248 steps, step: 0.92493E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7141491503E-04 after 1249 steps, step: 0.43153E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6696752029E-04 after 1250 steps, step: 0.12631E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1241534784E-03 after 1251 steps, step: 0.85046E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1479502725E-03 after 1252 steps, step: 0.98107E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5973957238E-04 after 1253 steps, step: 0.17562E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4799426923E-04 after 1254 steps, step: 0.29727E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6622962346E-04 after 1255 steps, step: 0.60964E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7565996989E-04 after 1256 steps, step: 0.84220E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1118729651E-03 after 1257 steps, step: 0.18435E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2009686476E-03 after 1258 steps, step: 0.21764E-03 mylbfgs> Energy and RMS force= -1037.266613 0.5334104964E-04 after 1259 steps, step: 0.56074E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4709901788E-04 after 1260 steps, step: 0.13789E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6818570243E-04 after 1261 steps, step: 0.28886E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1664392876E-03 after 1262 steps, step: 0.82290E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6164878241E-04 after 1263 steps, step: 0.35070E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4485384769E-04 after 1264 steps, step: 0.52576E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5022446945E-04 after 1265 steps, step: 0.55455E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6217996043E-04 after 1266 steps, step: 0.66604E-04 mylbfgs> Energy and RMS force= -1037.266613 0.2263786875E-03 after 1267 steps, step: 0.15647E-03 mylbfgs> Energy and RMS force= -1037.266613 0.5014656605E-04 after 1268 steps, step: 0.44075E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4169321531E-04 after 1269 steps, step: 0.18605E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4825400113E-04 after 1270 steps, step: 0.14580E-04 mylbfgs> Energy and RMS force= -1037.266613 0.7537389847E-04 after 1271 steps, step: 0.45077E-04 mylbfgs> Energy and RMS force= -1037.266613 0.9792474408E-04 after 1272 steps, step: 0.10513E-03 mylbfgs> Energy and RMS force= -1037.266613 0.4430566617E-04 after 1273 steps, step: 0.31354E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4647167982E-04 after 1274 steps, step: 0.33930E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5572382490E-04 after 1275 steps, step: 0.37665E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1856286696E-03 after 1276 steps, step: 0.93728E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5485285946E-04 after 1277 steps, step: 0.72984E-05 mylbfgs> Energy and RMS force= -1037.266613 0.4352981861E-04 after 1278 steps, step: 0.10111E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5433419072E-04 after 1279 steps, step: 0.22521E-04 mylbfgs> Energy and RMS force= -1037.266613 0.6987922055E-04 after 1280 steps, step: 0.53525E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1928567914E-03 after 1281 steps, step: 0.14443E-03 mylbfgs> Energy and RMS force= -1037.266613 0.5464329270E-04 after 1282 steps, step: 0.10826E-04 mylbfgs> Energy and RMS force= -1037.266613 0.4671887721E-04 after 1283 steps, step: 0.16479E-04 mylbfgs> Energy and RMS force= -1037.266613 0.5844070030E-04 after 1284 steps, step: 0.44835E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1128733223E-03 after 1285 steps, step: 0.61441E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5724731161E-04 after 1286 steps, step: 0.49855E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4690644448E-04 after 1287 steps, step: 0.27752E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6567574221E-04 after 1288 steps, step: 0.34063E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1019008875E-03 after 1289 steps, step: 0.60462E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6614856023E-04 after 1290 steps, step: 0.32806E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5420166763E-04 after 1291 steps, step: 0.62362E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7432741643E-04 after 1292 steps, step: 0.48015E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6787237520E-04 after 1293 steps, step: 0.68543E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7158543450E-04 after 1294 steps, step: 0.76608E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1471766341E-03 after 1295 steps, step: 0.10751E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5518119267E-04 after 1296 steps, step: 0.19808E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5070360346E-04 after 1297 steps, step: 0.84476E-05 mylbfgs> Energy and RMS force= -1037.266614 0.6473641980E-04 after 1298 steps, step: 0.29541E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1234846987E-03 after 1299 steps, step: 0.78497E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6707175759E-04 after 1300 steps, step: 0.80150E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5498364824E-04 after 1301 steps, step: 0.66768E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7730795535E-04 after 1302 steps, step: 0.84168E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1191031365E-03 after 1303 steps, step: 0.89444E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7264100030E-04 after 1304 steps, step: 0.24430E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5886897061E-04 after 1305 steps, step: 0.33575E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7254427575E-04 after 1306 steps, step: 0.36627E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7109516486E-04 after 1307 steps, step: 0.90562E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5789847504E-04 after 1308 steps, step: 0.76909E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5808987231E-04 after 1309 steps, step: 0.88426E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1312831382E-03 after 1310 steps, step: 0.86293E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6097687671E-04 after 1311 steps, step: 0.10749E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5295729955E-04 after 1312 steps, step: 0.13064E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6959987025E-04 after 1313 steps, step: 0.40382E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1195665052E-03 after 1314 steps, step: 0.77728E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6150476149E-04 after 1315 steps, step: 0.71851E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4813991648E-04 after 1316 steps, step: 0.63080E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6620448082E-04 after 1317 steps, step: 0.62621E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1160948465E-03 after 1318 steps, step: 0.68554E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5609188581E-04 after 1319 steps, step: 0.19397E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4335103608E-04 after 1320 steps, step: 0.78325E-05 mylbfgs> Energy and RMS force= -1037.266614 0.5856036715E-04 after 1321 steps, step: 0.17388E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8144139700E-04 after 1322 steps, step: 0.52706E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6775850396E-04 after 1323 steps, step: 0.80254E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4485836894E-04 after 1324 steps, step: 0.43184E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5941145606E-04 after 1325 steps, step: 0.59504E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6892236683E-04 after 1326 steps, step: 0.31567E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5864965656E-04 after 1327 steps, step: 0.39875E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1599850206E-03 after 1328 steps, step: 0.90343E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5758516658E-04 after 1329 steps, step: 0.86748E-05 mylbfgs> Energy and RMS force= -1037.266614 0.4996471020E-04 after 1330 steps, step: 0.76956E-05 mylbfgs> Energy and RMS force= -1037.266614 0.5734091699E-04 after 1331 steps, step: 0.49222E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6916111838E-04 after 1332 steps, step: 0.69245E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1554814451E-03 after 1333 steps, step: 0.16149E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5058217589E-04 after 1334 steps, step: 0.11812E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4860894596E-04 after 1335 steps, step: 0.47156E-05 mylbfgs> Energy and RMS force= -1037.266614 0.6280710731E-04 after 1336 steps, step: 0.30376E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1184247507E-03 after 1337 steps, step: 0.77625E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6321296750E-04 after 1338 steps, step: 0.81873E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4658124912E-04 after 1339 steps, step: 0.56484E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5130602647E-04 after 1340 steps, step: 0.66230E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8869828124E-04 after 1341 steps, step: 0.72615E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4986465534E-04 after 1342 steps, step: 0.55146E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3863415401E-04 after 1343 steps, step: 0.12773E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4661123718E-04 after 1344 steps, step: 0.31202E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9095434263E-04 after 1345 steps, step: 0.44490E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5092858311E-04 after 1346 steps, step: 0.38059E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4198587581E-04 after 1347 steps, step: 0.52823E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5366728928E-04 after 1348 steps, step: 0.45677E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8249365793E-04 after 1349 steps, step: 0.79264E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5281936914E-04 after 1350 steps, step: 0.37862E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4740931484E-04 after 1351 steps, step: 0.28507E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6448616797E-04 after 1352 steps, step: 0.33726E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5465611448E-04 after 1353 steps, step: 0.43361E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5846852237E-04 after 1354 steps, step: 0.71854E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1051676957E-03 after 1355 steps, step: 0.11024E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4782764229E-04 after 1356 steps, step: 0.91532E-05 mylbfgs> Energy and RMS force= -1037.266614 0.4264814347E-04 after 1357 steps, step: 0.12228E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5210089334E-04 after 1358 steps, step: 0.29960E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8198845929E-04 after 1359 steps, step: 0.61651E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6230449331E-04 after 1360 steps, step: 0.88465E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4301004469E-04 after 1361 steps, step: 0.34817E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5754085400E-04 after 1362 steps, step: 0.49207E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7243942016E-04 after 1363 steps, step: 0.46330E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5709568258E-04 after 1364 steps, step: 0.47403E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6802249409E-04 after 1365 steps, step: 0.72553E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8163820666E-04 after 1366 steps, step: 0.82790E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5064967860E-04 after 1367 steps, step: 0.41425E-05 mylbfgs> Energy and RMS force= -1037.266614 0.4686081022E-04 after 1368 steps, step: 0.19827E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5426531913E-04 after 1369 steps, step: 0.46424E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9072855826E-04 after 1370 steps, step: 0.10106E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8409120369E-04 after 1371 steps, step: 0.13678E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4047206843E-04 after 1372 steps, step: 0.76085E-05 mylbfgs> Energy and RMS force= -1037.266614 0.4625155559E-04 after 1373 steps, step: 0.85156E-05 mylbfgs> Energy and RMS force= -1037.266614 0.6032296357E-04 after 1374 steps, step: 0.39154E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1362483486E-03 after 1375 steps, step: 0.11284E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4997939435E-04 after 1376 steps, step: 0.36890E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4469084404E-04 after 1377 steps, step: 0.31081E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5455722846E-04 after 1378 steps, step: 0.56046E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9106193717E-04 after 1379 steps, step: 0.89211E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5650869035E-04 after 1380 steps, step: 0.81721E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4229342299E-04 after 1381 steps, step: 0.24257E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6305383926E-04 after 1382 steps, step: 0.39673E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7424993543E-04 after 1383 steps, step: 0.49639E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5392007751E-04 after 1384 steps, step: 0.35974E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5228438405E-04 after 1385 steps, step: 0.86318E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6414278031E-04 after 1386 steps, step: 0.57829E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6608480017E-04 after 1387 steps, step: 0.77315E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1641783157E-03 after 1388 steps, step: 0.12732E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5319166599E-04 after 1389 steps, step: 0.10268E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4546538569E-04 after 1390 steps, step: 0.64671E-05 mylbfgs> Energy and RMS force= -1037.266614 0.6734358179E-04 after 1391 steps, step: 0.37583E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8064132127E-04 after 1392 steps, step: 0.95278E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2355005887E-03 after 1393 steps, step: 0.23566E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5874787694E-04 after 1394 steps, step: 0.15776E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4668959080E-04 after 1395 steps, step: 0.22827E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6620311325E-04 after 1396 steps, step: 0.81488E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7006159807E-04 after 1397 steps, step: 0.90236E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2090309606E-03 after 1398 steps, step: 0.21493E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5778502116E-04 after 1399 steps, step: 0.52322E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3991154203E-04 after 1400 steps, step: 0.86289E-05 mylbfgs> Energy and RMS force= -1037.266614 0.5489819833E-04 after 1401 steps, step: 0.45551E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1140301913E-03 after 1402 steps, step: 0.88408E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6988314385E-04 after 1403 steps, step: 0.93110E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5157820221E-04 after 1404 steps, step: 0.12991E-03 mylbfgs> Energy and RMS force= -1037.266614 0.9523219688E-04 after 1405 steps, step: 0.10864E-03 mylbfgs> Energy and RMS force= -1037.266614 0.6585579800E-04 after 1406 steps, step: 0.75030E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5713439202E-04 after 1407 steps, step: 0.56952E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9085999436E-04 after 1408 steps, step: 0.10254E-03 mylbfgs> Energy and RMS force= -1037.266614 0.9127102364E-04 after 1409 steps, step: 0.92713E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5045095125E-04 after 1410 steps, step: 0.32979E-05 mylbfgs> Energy and RMS force= -1037.266614 0.4764819535E-04 after 1411 steps, step: 0.37129E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6063065790E-04 after 1412 steps, step: 0.57837E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1320126132E-03 after 1413 steps, step: 0.13689E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5889068990E-04 after 1414 steps, step: 0.75014E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5202719984E-04 after 1415 steps, step: 0.37521E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6728831610E-04 after 1416 steps, step: 0.64447E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1136921193E-03 after 1417 steps, step: 0.11826E-03 mylbfgs> Energy and RMS force= -1037.266614 0.6907686475E-04 after 1418 steps, step: 0.10465E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5051702950E-04 after 1419 steps, step: 0.74475E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8429982902E-04 after 1420 steps, step: 0.91523E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6088478177E-04 after 1421 steps, step: 0.46896E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5333593146E-04 after 1422 steps, step: 0.34424E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6847660548E-04 after 1423 steps, step: 0.92797E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1006157794E-03 after 1424 steps, step: 0.85053E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5857117203E-04 after 1425 steps, step: 0.20776E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4883469602E-04 after 1426 steps, step: 0.58746E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5567432708E-04 after 1427 steps, step: 0.49828E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9867905407E-04 after 1428 steps, step: 0.12542E-03 mylbfgs> Energy and RMS force= -1037.266614 0.7796682692E-04 after 1429 steps, step: 0.14762E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4330875568E-04 after 1430 steps, step: 0.11513E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4946310158E-04 after 1431 steps, step: 0.17064E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6573759103E-04 after 1432 steps, step: 0.51647E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5910288254E-04 after 1433 steps, step: 0.11082E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5813602093E-04 after 1434 steps, step: 0.78287E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5238922327E-04 after 1435 steps, step: 0.68488E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5436145553E-04 after 1436 steps, step: 0.45536E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6510557933E-04 after 1437 steps, step: 0.55894E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5508852743E-04 after 1438 steps, step: 0.57839E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5178700223E-04 after 1439 steps, step: 0.36089E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7824233218E-04 after 1440 steps, step: 0.80591E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6129480586E-04 after 1441 steps, step: 0.67350E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4891209210E-04 after 1442 steps, step: 0.32664E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6357799603E-04 after 1443 steps, step: 0.85838E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8717820255E-04 after 1444 steps, step: 0.71335E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5658525045E-04 after 1445 steps, step: 0.27368E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4294462377E-04 after 1446 steps, step: 0.57613E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5133076618E-04 after 1447 steps, step: 0.33034E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5000190460E-04 after 1448 steps, step: 0.82565E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1431631662E-03 after 1449 steps, step: 0.11215E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4806569918E-04 after 1450 steps, step: 0.10728E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3234864797E-04 after 1451 steps, step: 0.10268E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4140191712E-04 after 1452 steps, step: 0.31590E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4916115552E-04 after 1453 steps, step: 0.55429E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1771086173E-03 after 1454 steps, step: 0.14717E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3528162375E-04 after 1455 steps, step: 0.32428E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2955770274E-04 after 1456 steps, step: 0.45665E-05 mylbfgs> Energy and RMS force= -1037.266614 0.3946071919E-04 after 1457 steps, step: 0.32716E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7120557751E-04 after 1458 steps, step: 0.53528E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4759750855E-04 after 1459 steps, step: 0.74799E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3810195696E-04 after 1460 steps, step: 0.50171E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6513149121E-04 after 1461 steps, step: 0.59535E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4245901909E-04 after 1462 steps, step: 0.15972E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4276446487E-04 after 1463 steps, step: 0.20552E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4804957539E-04 after 1464 steps, step: 0.43716E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1069342727E-03 after 1465 steps, step: 0.73296E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4393738038E-04 after 1466 steps, step: 0.12840E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3428670889E-04 after 1467 steps, step: 0.21363E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4661916100E-04 after 1468 steps, step: 0.40613E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4918603014E-04 after 1469 steps, step: 0.57477E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1978043145E-03 after 1470 steps, step: 0.13949E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4243612007E-04 after 1471 steps, step: 0.13785E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2753684675E-04 after 1472 steps, step: 0.29071E-05 mylbfgs> Energy and RMS force= -1037.266614 0.3424325134E-04 after 1473 steps, step: 0.31683E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3829165221E-04 after 1474 steps, step: 0.44164E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1732872131E-03 after 1475 steps, step: 0.13998E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3076926931E-04 after 1476 steps, step: 0.37673E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2668867557E-04 after 1477 steps, step: 0.24800E-05 mylbfgs> Energy and RMS force= -1037.266614 0.3727821564E-04 after 1478 steps, step: 0.30083E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1036006366E-03 after 1479 steps, step: 0.58655E-04 mylbfgs> Energy and RMS force= -1037.266614 0.4221200649E-04 after 1480 steps, step: 0.21849E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3116676594E-04 after 1481 steps, step: 0.30639E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3726463100E-04 after 1482 steps, step: 0.43350E-04 mylbfgs> Energy and RMS force= -1037.266614 0.3942763109E-04 after 1483 steps, step: 0.56432E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1964338630E-03 after 1484 steps, step: 0.13146E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3142979754E-04 after 1485 steps, step: 0.58810E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2580825119E-04 after 1486 steps, step: 0.52917E-05 mylbfgs> Energy and RMS force= -1037.266614 0.3428090241E-04 after 1487 steps, step: 0.20323E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6480953644E-04 after 1488 steps, step: 0.43858E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4060056725E-04 after 1489 steps, step: 0.57165E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3438278892E-04 after 1490 steps, step: 0.64351E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6528681591E-04 after 1491 steps, step: 0.79448E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4979212014E-04 after 1492 steps, step: 0.47429E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3889265957E-04 after 1493 steps, step: 0.18877E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5564559988E-04 after 1494 steps, step: 0.36762E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4823562847E-04 after 1495 steps, step: 0.32149E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3482595678E-04 after 1496 steps, step: 0.15430E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3587169751E-04 after 1497 steps, step: 0.61166E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5339620793E-04 after 1498 steps, step: 0.36570E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3986133451E-04 after 1499 steps, step: 0.17135E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3336402347E-04 after 1500 steps, step: 0.43594E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5142398761E-04 after 1501 steps, step: 0.25132E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4190650736E-04 after 1502 steps, step: 0.16622E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4433611165E-04 after 1503 steps, step: 0.71796E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7598883111E-04 after 1504 steps, step: 0.54295E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4093403216E-04 after 1505 steps, step: 0.61888E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3226963609E-04 after 1506 steps, step: 0.29438E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4177779191E-04 after 1507 steps, step: 0.37203E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4721315276E-04 after 1508 steps, step: 0.66288E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2291359937E-03 after 1509 steps, step: 0.14280E-03 mylbfgs> Energy and RMS force= -1037.266615 0.3176185356E-04 after 1510 steps, step: 0.56400E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2534448833E-04 after 1511 steps, step: 0.23787E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3272652559E-04 after 1512 steps, step: 0.24838E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4066621967E-04 after 1513 steps, step: 0.39561E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1097495404E-03 after 1514 steps, step: 0.11631E-03 mylbfgs> Energy and RMS force= -1037.266615 0.2992614072E-04 after 1515 steps, step: 0.10316E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2721156741E-04 after 1516 steps, step: 0.42290E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3610625477E-04 after 1517 steps, step: 0.27879E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5946325168E-04 after 1518 steps, step: 0.50455E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4473173382E-04 after 1519 steps, step: 0.70677E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3056930247E-04 after 1520 steps, step: 0.22168E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4338545610E-04 after 1521 steps, step: 0.40751E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5470114141E-04 after 1522 steps, step: 0.38066E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4628508128E-04 after 1523 steps, step: 0.59555E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1027976605E-03 after 1524 steps, step: 0.10418E-03 mylbfgs> Energy and RMS force= -1037.266615 0.3695473319E-04 after 1525 steps, step: 0.57802E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3242351041E-04 after 1526 steps, step: 0.40160E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4143878896E-04 after 1527 steps, step: 0.32496E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7877595853E-04 after 1528 steps, step: 0.62131E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4272472568E-04 after 1529 steps, step: 0.47740E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3305207194E-04 after 1530 steps, step: 0.56390E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4133620693E-04 after 1531 steps, step: 0.47641E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7524915796E-04 after 1532 steps, step: 0.65188E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3305819661E-04 after 1533 steps, step: 0.69376E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2976731666E-04 after 1534 steps, step: 0.76285E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3747988486E-04 after 1535 steps, step: 0.19047E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4828254143E-04 after 1536 steps, step: 0.50928E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5680598407E-04 after 1537 steps, step: 0.78221E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2396715190E-04 after 1538 steps, step: 0.45457E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2661524980E-04 after 1539 steps, step: 0.73351E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3533988425E-04 after 1540 steps, step: 0.17612E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6772685871E-04 after 1541 steps, step: 0.43852E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3433644113E-04 after 1542 steps, step: 0.36467E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2635922649E-04 after 1543 steps, step: 0.23938E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3209316856E-04 after 1544 steps, step: 0.28021E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5027027486E-04 after 1545 steps, step: 0.38897E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2952762453E-04 after 1546 steps, step: 0.18175E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2422731007E-04 after 1547 steps, step: 0.20344E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3092748107E-04 after 1548 steps, step: 0.17642E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4330535947E-04 after 1549 steps, step: 0.34584E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3326580896E-04 after 1550 steps, step: 0.23992E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2926742325E-04 after 1551 steps, step: 0.22871E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3746711007E-04 after 1552 steps, step: 0.27988E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4126926789E-04 after 1553 steps, step: 0.37400E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3508820542E-04 after 1554 steps, step: 0.39262E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3501043390E-04 after 1555 steps, step: 0.42474E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3626560820E-04 after 1556 steps, step: 0.23684E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3536825452E-04 after 1557 steps, step: 0.29226E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4739404041E-04 after 1558 steps, step: 0.43742E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3544622776E-04 after 1559 steps, step: 0.29981E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2999211543E-04 after 1560 steps, step: 0.17774E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3329765132E-04 after 1561 steps, step: 0.36085E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6871101489E-04 after 1562 steps, step: 0.49594E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3038717273E-04 after 1563 steps, step: 0.83946E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2556328109E-04 after 1564 steps, step: 0.14001E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3165756475E-04 after 1565 steps, step: 0.20957E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3578292054E-04 after 1566 steps, step: 0.43461E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1500701676E-03 after 1567 steps, step: 0.10010E-03 mylbfgs> Energy and RMS force= -1037.266615 0.2836562413E-04 after 1568 steps, step: 0.26034E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2191407946E-04 after 1569 steps, step: 0.24975E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2891617249E-04 after 1570 steps, step: 0.24818E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3807462186E-04 after 1571 steps, step: 0.33327E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5761824741E-04 after 1572 steps, step: 0.85060E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2802071329E-04 after 1573 steps, step: 0.12866E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3354942785E-04 after 1574 steps, step: 0.14460E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3951282203E-04 after 1575 steps, step: 0.31070E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1224777379E-03 after 1576 steps, step: 0.79716E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3052502444E-04 after 1577 steps, step: 0.34825E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2189167197E-04 after 1578 steps, step: 0.85933E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2978418174E-04 after 1579 steps, step: 0.29539E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3551013362E-04 after 1580 steps, step: 0.36124E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1160901650E-03 after 1581 steps, step: 0.93811E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2771278341E-04 after 1582 steps, step: 0.12311E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2210100937E-04 after 1583 steps, step: 0.27123E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3098224350E-04 after 1584 steps, step: 0.16418E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4026994432E-04 after 1585 steps, step: 0.35664E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9641483547E-04 after 1586 steps, step: 0.10134E-03 mylbfgs> Energy and RMS force= -1037.266615 0.3007369056E-04 after 1587 steps, step: 0.72273E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2487430940E-04 after 1588 steps, step: 0.10724E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3132915755E-04 after 1589 steps, step: 0.28642E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4230287373E-04 after 1590 steps, step: 0.44798E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6441664982E-04 after 1591 steps, step: 0.85810E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2581701287E-04 after 1592 steps, step: 0.45636E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2593092213E-04 after 1593 steps, step: 0.36854E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3233967653E-04 after 1594 steps, step: 0.15506E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5837273113E-04 after 1595 steps, step: 0.48960E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3546046325E-04 after 1596 steps, step: 0.57705E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2586856269E-04 after 1597 steps, step: 0.29173E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3942071283E-04 after 1598 steps, step: 0.44161E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4560735981E-04 after 1599 steps, step: 0.34647E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3676113200E-04 after 1600 steps, step: 0.16831E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5345561970E-04 after 1601 steps, step: 0.60289E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5014081666E-04 after 1602 steps, step: 0.33492E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3298281416E-04 after 1603 steps, step: 0.30685E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2760512916E-04 after 1604 steps, step: 0.37682E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3404068965E-04 after 1605 steps, step: 0.40371E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7136570735E-04 after 1606 steps, step: 0.82753E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3298616716E-04 after 1607 steps, step: 0.74240E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2385332963E-04 after 1608 steps, step: 0.76731E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3381708388E-04 after 1609 steps, step: 0.82340E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5691199139E-04 after 1610 steps, step: 0.41764E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3544062670E-04 after 1611 steps, step: 0.26196E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2527840345E-04 after 1612 steps, step: 0.62800E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3021389186E-04 after 1613 steps, step: 0.31151E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2841000804E-04 after 1614 steps, step: 0.53444E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4851299173E-04 after 1615 steps, step: 0.33406E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2624930666E-04 after 1616 steps, step: 0.12270E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2417902949E-04 after 1617 steps, step: 0.77705E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3099800300E-04 after 1618 steps, step: 0.17396E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6429835808E-04 after 1619 steps, step: 0.62434E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2980174301E-04 after 1620 steps, step: 0.24018E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2676214932E-04 after 1621 steps, step: 0.36295E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3086850299E-04 after 1622 steps, step: 0.38513E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6488430721E-04 after 1623 steps, step: 0.51230E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2523928361E-04 after 1624 steps, step: 0.25365E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2021316437E-04 after 1625 steps, step: 0.59185E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2750105606E-04 after 1626 steps, step: 0.10982E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5071326542E-04 after 1627 steps, step: 0.35315E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3122463100E-04 after 1628 steps, step: 0.28049E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2417326344E-04 after 1629 steps, step: 0.47313E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3145111478E-04 after 1630 steps, step: 0.40319E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5555062345E-04 after 1631 steps, step: 0.61975E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2767928118E-04 after 1632 steps, step: 0.10060E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2503945920E-04 after 1633 steps, step: 0.62581E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2795679842E-04 after 1634 steps, step: 0.14449E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4930916917E-04 after 1635 steps, step: 0.47154E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2759108982E-04 after 1636 steps, step: 0.45969E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2209741246E-04 after 1637 steps, step: 0.20126E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3445045702E-04 after 1638 steps, step: 0.39040E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4105682931E-04 after 1639 steps, step: 0.27093E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2721906234E-04 after 1640 steps, step: 0.71054E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2535784747E-04 after 1641 steps, step: 0.22957E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3219740433E-04 after 1642 steps, step: 0.17341E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2905569200E-04 after 1643 steps, step: 0.22663E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6050964061E-04 after 1644 steps, step: 0.73246E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2526310989E-04 after 1645 steps, step: 0.26481E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2054584650E-04 after 1646 steps, step: 0.79353E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3163585001E-04 after 1647 steps, step: 0.12162E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5274431042E-04 after 1648 steps, step: 0.42153E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2325209984E-04 after 1649 steps, step: 0.82773E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1830705141E-04 after 1650 steps, step: 0.23488E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2561611367E-04 after 1651 steps, step: 0.34348E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3542512841E-04 after 1652 steps, step: 0.46812E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7437514895E-04 after 1653 steps, step: 0.99350E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2487587826E-04 after 1654 steps, step: 0.20429E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2406898185E-04 after 1655 steps, step: 0.12148E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3021228896E-04 after 1656 steps, step: 0.11029E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4058263914E-04 after 1657 steps, step: 0.47113E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7900343655E-04 after 1658 steps, step: 0.11056E-03 mylbfgs> Energy and RMS force= -1037.266615 0.2144745869E-04 after 1659 steps, step: 0.97270E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1885822087E-04 after 1660 steps, step: 0.11729E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2424356741E-04 after 1661 steps, step: 0.27330E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4335075219E-04 after 1662 steps, step: 0.38912E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2753856609E-04 after 1663 steps, step: 0.41623E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2045288576E-04 after 1664 steps, step: 0.12531E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2923703127E-04 after 1665 steps, step: 0.23628E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4871283786E-04 after 1666 steps, step: 0.32129E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2542034881E-04 after 1667 steps, step: 0.92616E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1933047920E-04 after 1668 steps, step: 0.27109E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2241544410E-04 after 1669 steps, step: 0.22885E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2872465939E-04 after 1670 steps, step: 0.39194E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7482123272E-04 after 1671 steps, step: 0.73036E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2117480125E-04 after 1672 steps, step: 0.21060E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1890914366E-04 after 1673 steps, step: 0.67283E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2663788642E-04 after 1674 steps, step: 0.10452E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3103527624E-04 after 1675 steps, step: 0.36301E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1315172111E-03 after 1676 steps, step: 0.10111E-03 mylbfgs> Energy and RMS force= -1037.266615 0.2134553440E-04 after 1677 steps, step: 0.22254E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1616485536E-04 after 1678 steps, step: 0.89837E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2157082130E-04 after 1679 steps, step: 0.31639E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2585535892E-04 after 1680 steps, step: 0.25082E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7269751320E-04 after 1681 steps, step: 0.61412E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1755793791E-04 after 1682 steps, step: 0.16768E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1490683163E-04 after 1683 steps, step: 0.65392E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1982976366E-04 after 1684 steps, step: 0.55868E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2546070356E-04 after 1685 steps, step: 0.21447E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5165401003E-04 after 1686 steps, step: 0.55464E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1628325109E-04 after 1687 steps, step: 0.39823E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1557295019E-04 after 1688 steps, step: 0.80569E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2126713332E-04 after 1689 steps, step: 0.17244E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2806542655E-04 after 1690 steps, step: 0.25080E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4541386077E-04 after 1691 steps, step: 0.48368E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1826055028E-04 after 1692 steps, step: 0.47420E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1927501622E-04 after 1693 steps, step: 0.40896E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2435276976E-04 after 1694 steps, step: 0.12118E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4625825008E-04 after 1695 steps, step: 0.34967E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2068653892E-04 after 1696 steps, step: 0.30539E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1593891161E-04 after 1697 steps, step: 0.19623E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2143978634E-04 after 1698 steps, step: 0.21931E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3141127203E-04 after 1699 steps, step: 0.24658E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2194660089E-04 after 1700 steps, step: 0.19954E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1681941361E-04 after 1701 steps, step: 0.12187E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2787349701E-04 after 1702 steps, step: 0.13435E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1981327162E-04 after 1703 steps, step: 0.53949E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1805838309E-04 after 1704 steps, step: 0.15068E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2106746394E-04 after 1705 steps, step: 0.25833E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3287969892E-04 after 1706 steps, step: 0.34583E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1938865612E-04 after 1707 steps, step: 0.98974E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1796251492E-04 after 1708 steps, step: 0.93351E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1942045009E-04 after 1709 steps, step: 0.92520E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3040759561E-04 after 1710 steps, step: 0.21871E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2068470911E-04 after 1711 steps, step: 0.23027E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1835743854E-04 after 1712 steps, step: 0.16412E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3153205504E-04 after 1713 steps, step: 0.38488E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2717879868E-04 after 1714 steps, step: 0.21864E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2296072086E-04 after 1715 steps, step: 0.11031E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2746764381E-04 after 1716 steps, step: 0.35343E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3871862848E-04 after 1717 steps, step: 0.23084E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2213439313E-04 after 1718 steps, step: 0.19499E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1853355892E-04 after 1719 steps, step: 0.13511E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2214070497E-04 after 1720 steps, step: 0.17893E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2284605920E-04 after 1721 steps, step: 0.34514E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1052543645E-03 after 1722 steps, step: 0.74474E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1779905405E-04 after 1723 steps, step: 0.20968E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1470185498E-04 after 1724 steps, step: 0.15723E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1998268839E-04 after 1725 steps, step: 0.18607E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3479324013E-04 after 1726 steps, step: 0.30069E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1973631729E-04 after 1727 steps, step: 0.28788E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1635565437E-04 after 1728 steps, step: 0.21992E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2680952949E-04 after 1729 steps, step: 0.27238E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2210350258E-04 after 1730 steps, step: 0.17446E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1738229784E-04 after 1731 steps, step: 0.15481E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3016527093E-04 after 1732 steps, step: 0.25218E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1979205848E-04 after 1733 steps, step: 0.12913E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1815296051E-04 after 1734 steps, step: 0.75408E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2556425379E-04 after 1735 steps, step: 0.30334E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3863494570E-04 after 1736 steps, step: 0.34262E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2026207950E-04 after 1737 steps, step: 0.34325E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1649930504E-04 after 1738 steps, step: 0.15182E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1947470495E-04 after 1739 steps, step: 0.18347E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2344493493E-04 after 1740 steps, step: 0.32440E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6849287838E-04 after 1741 steps, step: 0.76173E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1543065155E-04 after 1742 steps, step: 0.23272E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1390614651E-04 after 1743 steps, step: 0.29502E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1925651177E-04 after 1744 steps, step: 0.13255E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4533280257E-04 after 1745 steps, step: 0.30397E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2169536300E-04 after 1746 steps, step: 0.24229E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1656326263E-04 after 1747 steps, step: 0.30010E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1865047142E-04 after 1748 steps, step: 0.26352E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3457457828E-04 after 1749 steps, step: 0.38675E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1805003105E-04 after 1750 steps, step: 0.26158E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1539759519E-04 after 1751 steps, step: 0.46444E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2384094533E-04 after 1752 steps, step: 0.14786E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3826145551E-04 after 1753 steps, step: 0.28788E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2107117033E-04 after 1754 steps, step: 0.14505E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1694713060E-04 after 1755 steps, step: 0.37228E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1781603357E-04 after 1756 steps, step: 0.20735E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5239584942E-04 after 1757 steps, step: 0.51566E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1828906951E-04 after 1758 steps, step: 0.95493E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1585061346E-04 after 1759 steps, step: 0.43885E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2126779399E-04 after 1760 steps, step: 0.14417E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3381353823E-04 after 1761 steps, step: 0.35841E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2230064147E-04 after 1762 steps, step: 0.53335E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1560506566E-04 after 1763 steps, step: 0.21693E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2333769443E-04 after 1764 steps, step: 0.31670E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2948732435E-04 after 1765 steps, step: 0.21120E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2110627638E-04 after 1766 steps, step: 0.95730E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2221480843E-04 after 1767 steps, step: 0.28494E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2517958694E-04 after 1768 steps, step: 0.16151E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1990793083E-04 after 1769 steps, step: 0.91916E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2206828046E-04 after 1770 steps, step: 0.47132E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2922695066E-04 after 1771 steps, step: 0.18948E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1753703176E-04 after 1772 steps, step: 0.16562E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1339239842E-04 after 1773 steps, step: 0.88348E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1616667828E-04 after 1774 steps, step: 0.10184E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2111088897E-04 after 1775 steps, step: 0.30659E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8470242958E-04 after 1776 steps, step: 0.73284E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1562778620E-04 after 1777 steps, step: 0.22142E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1234645239E-04 after 1778 steps, step: 0.21515E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1678279888E-04 after 1779 steps, step: 0.16839E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2899496326E-04 after 1780 steps, step: 0.24242E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1767569214E-04 after 1781 steps, step: 0.27567E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1253008596E-04 after 1782 steps, step: 0.15491E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1967529065E-04 after 1783 steps, step: 0.15315E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1559058734E-04 after 1784 steps, step: 0.64690E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1540302129E-04 after 1785 steps, step: 0.10997E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1996788133E-04 after 1786 steps, step: 0.18814E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2262614329E-04 after 1787 steps, step: 0.22121E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1417872538E-04 after 1788 steps, step: 0.48170E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1539898727E-04 after 1789 steps, step: 0.13959E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1710930027E-04 after 1790 steps, step: 0.14169E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4480611322E-04 after 1791 steps, step: 0.39423E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1360069362E-04 after 1792 steps, step: 0.30358E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1191887689E-04 after 1793 steps, step: 0.20786E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1589791513E-04 after 1794 steps, step: 0.11866E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1933095150E-04 after 1795 steps, step: 0.20594E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4710027827E-04 after 1796 steps, step: 0.49436E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1265287768E-04 after 1797 steps, step: 0.50286E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1126058959E-04 after 1798 steps, step: 0.12983E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1459809641E-04 after 1799 steps, step: 0.10183E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3041749935E-04 after 1800 steps, step: 0.21145E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1510345039E-04 after 1801 steps, step: 0.14596E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1223140524E-04 after 1802 steps, step: 0.13838E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1535907854E-04 after 1803 steps, step: 0.14922E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2512231598E-04 after 1804 steps, step: 0.23894E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1652618681E-04 after 1805 steps, step: 0.20937E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1196933070E-04 after 1806 steps, step: 0.45093E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1832639296E-04 after 1807 steps, step: 0.90840E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1976119052E-04 after 1808 steps, step: 0.10120E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1839234903E-04 after 1809 steps, step: 0.15440E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3310595396E-04 after 1810 steps, step: 0.47947E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1962032819E-04 after 1811 steps, step: 0.20758E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1511422976E-04 after 1812 steps, step: 0.22448E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1733421031E-04 after 1813 steps, step: 0.11787E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3220412198E-04 after 1814 steps, step: 0.26292E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1943909133E-04 after 1815 steps, step: 0.11038E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1432890355E-04 after 1816 steps, step: 0.31643E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1525901652E-04 after 1817 steps, step: 0.17222E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3776348664E-04 after 1818 steps, step: 0.40536E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1559439213E-04 after 1819 steps, step: 0.18678E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1390748365E-04 after 1820 steps, step: 0.23095E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1819564513E-04 after 1821 steps, step: 0.11630E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4293534199E-04 after 1822 steps, step: 0.34329E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2087537263E-04 after 1823 steps, step: 0.15056E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1478612147E-04 after 1824 steps, step: 0.28588E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1741080818E-04 after 1825 steps, step: 0.27094E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3071452305E-04 after 1826 steps, step: 0.40752E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1840630409E-04 after 1827 steps, step: 0.44543E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1300440954E-04 after 1828 steps, step: 0.34249E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2129305186E-04 after 1829 steps, step: 0.58422E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2124179614E-04 after 1830 steps, step: 0.12360E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1649121010E-04 after 1831 steps, step: 0.12419E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2106127820E-04 after 1832 steps, step: 0.52752E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3094379357E-04 after 1833 steps, step: 0.25709E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1631874923E-04 after 1834 steps, step: 0.48593E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1185697592E-04 after 1835 steps, step: 0.44605E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1602945226E-04 after 1836 steps, step: 0.11782E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1651704093E-04 after 1837 steps, step: 0.24551E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5519365285E-04 after 1838 steps, step: 0.50874E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1437119152E-04 after 1839 steps, step: 0.20864E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1034512662E-04 after 1840 steps, step: 0.58827E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1418799976E-04 after 1841 steps, step: 0.15978E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4506987345E-04 after 1842 steps, step: 0.32426E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1730337504E-04 after 1843 steps, step: 0.27493E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1032415184E-04 after 1844 steps, step: 0.94045E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1299044964E-04 after 1845 steps, step: 0.16978E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1298299690E-04 after 1846 steps, step: 0.19438E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5915224941E-04 after 1847 steps, step: 0.58311E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1234813907E-04 after 1848 steps, step: 0.37499E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9480061792E-05 after 1849 steps, step: 0.29916E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1249695496E-04 after 1850 steps, step: 0.14796E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3979758265E-04 after 1851 steps, step: 0.19402E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1489360969E-04 after 1852 steps, step: 0.11929E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9913382033E-05 after 1853 steps, step: 0.16255E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1153680795E-04 after 1854 steps, step: 0.17519E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1627339283E-04 after 1855 steps, step: 0.22177E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3250338350E-04 after 1856 steps, step: 0.40226E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1055356935E-04 after 1857 steps, step: 0.92816E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1035636824E-04 after 1858 steps, step: 0.40209E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1407751722E-04 after 1859 steps, step: 0.60606E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3383388565E-04 after 1860 steps, step: 0.23933E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1312860088E-04 after 1861 steps, step: 0.10775E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9730553185E-05 after 1862 steps, step: 0.13596E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1143829009E-04 after 1863 steps, step: 0.16506E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1401146022E-04 after 1864 steps, step: 0.18680E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3845940564E-04 after 1865 steps, step: 0.36178E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1105143491E-04 after 1866 steps, step: 0.98093E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9371705635E-05 after 1867 steps, step: 0.58768E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1239567855E-04 after 1868 steps, step: 0.35687E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1614093583E-04 after 1869 steps, step: 0.14522E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3481027319E-04 after 1870 steps, step: 0.40036E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1054061667E-04 after 1871 steps, step: 0.36358E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9494430298E-05 after 1872 steps, step: 0.72521E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1256876116E-04 after 1873 steps, step: 0.14170E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1756173444E-04 after 1874 steps, step: 0.18473E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2610845080E-04 after 1875 steps, step: 0.34591E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1113059277E-04 after 1876 steps, step: 0.44120E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1181471802E-04 after 1877 steps, step: 0.41614E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1468389539E-04 after 1878 steps, step: 0.66496E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2921439100E-04 after 1879 steps, step: 0.25107E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1392740477E-04 after 1880 steps, step: 0.23836E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1082580316E-04 after 1881 steps, step: 0.15858E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1458121736E-04 after 1882 steps, step: 0.21232E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2239476789E-04 after 1883 steps, step: 0.22894E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1553666987E-04 after 1884 steps, step: 0.12998E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1233287691E-04 after 1885 steps, step: 0.12224E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1865434542E-04 after 1886 steps, step: 0.10341E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1312723309E-04 after 1887 steps, step: 0.36406E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1209759311E-04 after 1888 steps, step: 0.15109E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1497005592E-04 after 1889 steps, step: 0.18847E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1766181778E-04 after 1890 steps, step: 0.31714E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1281110914E-04 after 1891 steps, step: 0.13632E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1321234421E-04 after 1892 steps, step: 0.11171E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1709881846E-04 after 1893 steps, step: 0.96155E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1430443386E-04 after 1894 steps, step: 0.15893E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1360734008E-04 after 1895 steps, step: 0.15728E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1471819967E-04 after 1896 steps, step: 0.20574E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1226174414E-04 after 1897 steps, step: 0.11804E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1251483152E-04 after 1898 steps, step: 0.16833E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1650011414E-04 after 1899 steps, step: 0.16375E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1364441283E-04 after 1900 steps, step: 0.14600E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1355281081E-04 after 1901 steps, step: 0.13009E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1454325754E-04 after 1902 steps, step: 0.12970E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1504375839E-04 after 1903 steps, step: 0.16454E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1626779219E-04 after 1904 steps, step: 0.24573E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1306106481E-04 after 1905 steps, step: 0.15173E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1264162501E-04 after 1906 steps, step: 0.12718E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1391847331E-04 after 1907 steps, step: 0.13996E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2014590216E-04 after 1908 steps, step: 0.18605E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1130928731E-04 after 1909 steps, step: 0.60449E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1171980916E-04 after 1910 steps, step: 0.65237E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1382838738E-04 after 1911 steps, step: 0.12912E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3109993232E-04 after 1912 steps, step: 0.32379E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1165011374E-04 after 1913 steps, step: 0.75618E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9737444664E-05 after 1914 steps, step: 0.58401E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1216002854E-04 after 1915 steps, step: 0.10510E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1518943246E-04 after 1916 steps, step: 0.16092E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2646402643E-04 after 1917 steps, step: 0.35634E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1040466679E-04 after 1918 steps, step: 0.14688E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1100885821E-04 after 1919 steps, step: 0.23838E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1304312973E-04 after 1920 steps, step: 0.10622E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3236497826E-04 after 1921 steps, step: 0.27266E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1250981683E-04 after 1922 steps, step: 0.14144E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9691183684E-05 after 1923 steps, step: 0.11117E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1194163545E-04 after 1924 steps, step: 0.14972E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1438553476E-04 after 1925 steps, step: 0.19157E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2921749449E-04 after 1926 steps, step: 0.35396E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8872627713E-05 after 1927 steps, step: 0.72946E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8656114405E-05 after 1928 steps, step: 0.26676E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1132226729E-04 after 1929 steps, step: 0.53638E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2625105215E-04 after 1930 steps, step: 0.18781E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1068801869E-04 after 1931 steps, step: 0.10100E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8078122790E-05 after 1932 steps, step: 0.11985E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9867098592E-05 after 1933 steps, step: 0.13646E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1360859382E-04 after 1934 steps, step: 0.16073E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1587956634E-04 after 1935 steps, step: 0.22709E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7967467329E-05 after 1936 steps, step: 0.43214E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9452803723E-05 after 1937 steps, step: 0.48999E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1148479638E-04 after 1938 steps, step: 0.45604E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2718375523E-04 after 1939 steps, step: 0.21584E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9026708870E-05 after 1940 steps, step: 0.10569E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7307593952E-05 after 1941 steps, step: 0.89237E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8637621324E-05 after 1942 steps, step: 0.12663E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1194554785E-04 after 1943 steps, step: 0.12083E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1079687607E-04 after 1944 steps, step: 0.14215E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6513879909E-05 after 1945 steps, step: 0.34666E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8000326873E-05 after 1946 steps, step: 0.43941E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1040462011E-04 after 1947 steps, step: 0.44563E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7794998671E-05 after 1948 steps, step: 0.12285E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9707566646E-05 after 1949 steps, step: 0.14435E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7895633890E-05 after 1950 steps, step: 0.12108E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7688039674E-05 after 1951 steps, step: 0.46047E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1555902410E-04 after 1952 steps, step: 0.73223E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6711208295E-05 after 1953 steps, step: 0.22602E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6244799592E-05 after 1954 steps, step: 0.14879E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7875571440E-05 after 1955 steps, step: 0.42779E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1838824227E-04 after 1956 steps, step: 0.11938E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8291658569E-05 after 1957 steps, step: 0.48792E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6265546227E-05 after 1958 steps, step: 0.88426E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7875238463E-05 after 1959 steps, step: 0.83030E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8490665301E-05 after 1960 steps, step: 0.96125E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3889655369E-04 after 1961 steps, step: 0.22070E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6685381343E-05 after 1962 steps, step: 0.91544E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5248035775E-05 after 1963 steps, step: 0.17261E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6756168174E-05 after 1964 steps, step: 0.33736E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9133223303E-05 after 1965 steps, step: 0.81426E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1581519132E-04 after 1966 steps, step: 0.24331E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6919484863E-05 after 1967 steps, step: 0.50161E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7337155566E-05 after 1968 steps, step: 0.35682E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8379838653E-05 after 1969 steps, step: 0.63134E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2571242551E-04 after 1970 steps, step: 0.15147E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7912895498E-05 after 1971 steps, step: 0.19014E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5971021391E-05 after 1972 steps, step: 0.22296E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7873869229E-05 after 1973 steps, step: 0.69128E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9443283444E-05 after 1974 steps, step: 0.11287E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2723506020E-04 after 1975 steps, step: 0.27922E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6561698527E-05 after 1976 steps, step: 0.44502E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5741943171E-05 after 1977 steps, step: 0.96077E-06 mylbfgs> Energy and RMS force= -1037.266615 0.7593742741E-05 after 1978 steps, step: 0.43090E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1266129319E-04 after 1979 steps, step: 0.99972E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9483639810E-05 after 1980 steps, step: 0.14603E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6886655512E-05 after 1981 steps, step: 0.76447E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8820263852E-05 after 1982 steps, step: 0.11124E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1033764762E-04 after 1983 steps, step: 0.66702E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8088699267E-05 after 1984 steps, step: 0.65020E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1226706286E-04 after 1985 steps, step: 0.11082E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8131759514E-05 after 1986 steps, step: 0.44083E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7215573901E-05 after 1987 steps, step: 0.12590E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9293331744E-05 after 1988 steps, step: 0.11285E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2242605970E-04 after 1989 steps, step: 0.14093E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7497975128E-05 after 1990 steps, step: 0.26034E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5313567516E-05 after 1991 steps, step: 0.25588E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7808425861E-05 after 1992 steps, step: 0.10563E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8235821613E-05 after 1993 steps, step: 0.94152E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2302850412E-04 after 1994 steps, step: 0.21787E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6820084016E-05 after 1995 steps, step: 0.82930E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5402777670E-05 after 1996 steps, step: 0.14883E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6921382961E-05 after 1997 steps, step: 0.39132E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1400160423E-04 after 1998 steps, step: 0.10168E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8083963939E-05 after 1999 steps, step: 0.13211E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5689721300E-05 after 2000 steps, step: 0.91353E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1001026682E-04 after 2001 steps, step: 0.11258E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8211167953E-05 after 2002 steps, step: 0.63160E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7411133165E-05 after 2003 steps, step: 0.38856E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1235394335E-04 after 2004 steps, step: 0.12705E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1304330971E-04 after 2005 steps, step: 0.10366E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6824980297E-05 after 2006 steps, step: 0.15768E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5646092491E-05 after 2007 steps, step: 0.43332E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7160384933E-05 after 2008 steps, step: 0.83411E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9411652140E-05 after 2009 steps, step: 0.12022E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1724278205E-04 after 2010 steps, step: 0.24810E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4784383864E-05 after 2011 steps, step: 0.56727E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4607602757E-05 after 2012 steps, step: 0.19398E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6103869921E-05 after 2013 steps, step: 0.27730E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1631126192E-04 after 2014 steps, step: 0.78045E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5926428131E-05 after 2015 steps, step: 0.30824E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4131207496E-05 after 2016 steps, step: 0.38809E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6185747620E-05 after 2017 steps, step: 0.62785E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6928089257E-05 after 2018 steps, step: 0.56578E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5562772125E-05 after 2019 steps, step: 0.39054E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1250672003E-04 after 2020 steps, step: 0.57880E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8488555311E-05 after 2021 steps, step: 0.22746E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5126972664E-05 after 2022 steps, step: 0.13930E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4454610772E-05 after 2023 steps, step: 0.11352E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5421144906E-05 after 2024 steps, step: 0.37162E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7438937797E-05 after 2025 steps, step: 0.76734E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2597107032E-04 after 2026 steps, step: 0.17551E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4527414503E-05 after 2027 steps, step: 0.44370E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4077175846E-05 after 2028 steps, step: 0.58133E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5123499920E-05 after 2029 steps, step: 0.23355E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7909230970E-05 after 2030 steps, step: 0.37060E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7009042113E-05 after 2031 steps, step: 0.10526E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5448552314E-05 after 2032 steps, step: 0.22750E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8446516244E-05 after 2033 steps, step: 0.45447E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7355146032E-05 after 2034 steps, step: 0.32513E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6823435092E-05 after 2035 steps, step: 0.28239E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7080889939E-05 after 2036 steps, step: 0.73937E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1439424446E-04 after 2037 steps, step: 0.70778E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5750503984E-05 after 2038 steps, step: 0.19215E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4278812545E-05 after 2039 steps, step: 0.86308E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5978445497E-05 after 2040 steps, step: 0.28340E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6059954275E-05 after 2041 steps, step: 0.43332E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2738665862E-04 after 2042 steps, step: 0.10945E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5332250460E-05 after 2043 steps, step: 0.14114E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3801150269E-05 after 2044 steps, step: 0.78248E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4979962740E-05 after 2045 steps, step: 0.34509E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5737159072E-05 after 2046 steps, step: 0.32455E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1990224884E-04 after 2047 steps, step: 0.11112E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4084718928E-05 after 2048 steps, step: 0.24197E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3552183815E-05 after 2049 steps, step: 0.58954E-06 mylbfgs> Energy and RMS force= -1037.266615 0.6022455572E-05 after 2050 steps, step: 0.29712E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8977371741E-05 after 2051 steps, step: 0.52988E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4148526982E-05 after 2052 steps, step: 0.60525E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3810232877E-05 after 2053 steps, step: 0.22110E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4244368430E-05 after 2054 steps, step: 0.18799E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1186791241E-04 after 2055 steps, step: 0.47477E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4215367887E-05 after 2056 steps, step: 0.31134E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3510521570E-05 after 2057 steps, step: 0.64559E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4113777395E-05 after 2058 steps, step: 0.21397E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6250193642E-05 after 2059 steps, step: 0.36981E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8849171572E-05 after 2060 steps, step: 0.68953E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3758517344E-05 after 2061 steps, step: 0.69106E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4069346724E-05 after 2062 steps, step: 0.63921E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5382922719E-05 after 2063 steps, step: 0.19887E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1213321726E-04 after 2064 steps, step: 0.53182E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4624990639E-05 after 2065 steps, step: 0.20439E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3848893711E-05 after 2066 steps, step: 0.18297E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4521733371E-05 after 2067 steps, step: 0.24684E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6103366797E-05 after 2068 steps, step: 0.40430E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1080620923E-04 after 2069 steps, step: 0.73425E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3905950536E-05 after 2070 steps, step: 0.16649E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3805664055E-05 after 2071 steps, step: 0.97443E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4629316744E-05 after 2072 steps, step: 0.13624E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6240381225E-05 after 2073 steps, step: 0.39968E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1397985177E-04 after 2074 steps, step: 0.84758E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3824087906E-05 after 2075 steps, step: 0.10088E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3395851466E-05 after 2076 steps, step: 0.81392E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4578115440E-05 after 2077 steps, step: 0.25052E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8274166898E-05 after 2078 steps, step: 0.37159E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4030420956E-05 after 2079 steps, step: 0.30151E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3122324443E-05 after 2080 steps, step: 0.12225E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4367391270E-05 after 2081 steps, step: 0.16048E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7015297370E-05 after 2082 steps, step: 0.26577E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4408052796E-05 after 2083 steps, step: 0.17556E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3132426461E-05 after 2084 steps, step: 0.24701E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4087979979E-05 after 2085 steps, step: 0.16858E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4320245383E-05 after 2086 steps, step: 0.22273E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4696189354E-05 after 2087 steps, step: 0.23947E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5627168539E-05 after 2088 steps, step: 0.27759E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3289988145E-05 after 2089 steps, step: 0.58343E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3857166912E-05 after 2090 steps, step: 0.10361E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4630838918E-05 after 2091 steps, step: 0.24345E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1018001120E-04 after 2092 steps, step: 0.56740E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3206148604E-05 after 2093 steps, step: 0.99147E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2444087817E-05 after 2094 steps, step: 0.71456E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3108174549E-05 after 2095 steps, step: 0.14996E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4652190274E-05 after 2096 steps, step: 0.17016E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3067835850E-05 after 2097 steps, step: 0.19656E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2377218030E-05 after 2098 steps, step: 0.82650E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3633347884E-05 after 2099 steps, step: 0.16918E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4059501489E-05 after 2100 steps, step: 0.13678E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3303767801E-05 after 2101 steps, step: 0.12067E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5093026934E-05 after 2102 steps, step: 0.29648E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4092740643E-05 after 2103 steps, step: 0.14316E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3360157658E-05 after 2104 steps, step: 0.42988E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2916152812E-05 after 2105 steps, step: 0.17833E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5776568728E-05 after 2106 steps, step: 0.17943E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2854218215E-05 after 2107 steps, step: 0.57036E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2144879184E-05 after 2108 steps, step: 0.13962E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2539427983E-05 after 2109 steps, step: 0.17219E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2587885962E-05 after 2110 steps, step: 0.18084E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1230762687E-04 after 2111 steps, step: 0.36250E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2450784847E-05 after 2112 steps, step: 0.73658E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1804008044E-05 after 2113 steps, step: 0.43564E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2292053928E-05 after 2114 steps, step: 0.88531E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4589446921E-05 after 2115 steps, step: 0.15405E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2507051656E-05 after 2116 steps, step: 0.14757E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2013989800E-05 after 2117 steps, step: 0.19766E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3273916631E-05 after 2118 steps, step: 0.18441E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2859607303E-05 after 2119 steps, step: 0.15289E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2355009498E-05 after 2120 steps, step: 0.86321E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5039956736E-05 after 2121 steps, step: 0.20113E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2958235698E-05 after 2122 steps, step: 0.81095E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2527641684E-05 after 2123 steps, step: 0.48949E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3689397476E-05 after 2124 steps, step: 0.23196E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4678690428E-05 after 2125 steps, step: 0.22327E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2273419446E-05 after 2126 steps, step: 0.22612E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1729313036E-05 after 2127 steps, step: 0.58438E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2457814514E-05 after 2128 steps, step: 0.94106E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2718751619E-05 after 2129 steps, step: 0.14000E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1189648847E-04 after 2130 steps, step: 0.36544E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2474607086E-05 after 2131 steps, step: 0.11060E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1668593268E-05 after 2132 steps, step: 0.22341E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2380070864E-05 after 2133 steps, step: 0.11353E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2710279989E-05 after 2134 steps, step: 0.13720E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1025763997E-04 after 2135 steps, step: 0.43129E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1927228882E-05 after 2136 steps, step: 0.12662E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1625921625E-05 after 2137 steps, step: 0.25632E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2200041241E-05 after 2138 steps, step: 0.92581E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2533123093E-05 after 2139 steps, step: 0.14336E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1152669076E-04 after 2140 steps, step: 0.36234E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2118328886E-05 after 2141 steps, step: 0.11312E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1629047808E-05 after 2142 steps, step: 0.23712E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2407341129E-05 after 2143 steps, step: 0.12203E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5060163120E-05 after 2144 steps, step: 0.15549E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2665671360E-05 after 2145 steps, step: 0.68937E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1808531756E-05 after 2146 steps, step: 0.11539E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2037222737E-05 after 2147 steps, step: 0.78743E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2693199166E-05 after 2148 steps, step: 0.16958E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6900491586E-05 after 2149 steps, step: 0.28231E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1677965512E-05 after 2150 steps, step: 0.86740E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1407197487E-05 after 2151 steps, step: 0.22748E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1879081141E-05 after 2152 steps, step: 0.49542E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2557694240E-05 after 2153 steps, step: 0.97263E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3890424007E-05 after 2154 steps, step: 0.22362E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1820218777E-05 after 2155 steps, step: 0.59028E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1933235815E-05 after 2156 steps, step: 0.67050E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2336009933E-05 after 2157 steps, step: 0.93787E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5666851027E-05 after 2158 steps, step: 0.21123E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2156321231E-05 after 2159 steps, step: 0.56260E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1679588363E-05 after 2160 steps, step: 0.41637E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2137414915E-05 after 2161 steps, step: 0.75300E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2475969560E-05 after 2162 steps, step: 0.12000E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7189545932E-05 after 2163 steps, step: 0.28996E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1766665098E-05 after 2164 steps, step: 0.51727E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1461682245E-05 after 2165 steps, step: 0.30189E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1948506179E-05 after 2166 steps, step: 0.87981E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2713415164E-05 after 2167 steps, step: 0.12928E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2260106370E-05 after 2168 steps, step: 0.17611E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1612816758E-05 after 2169 steps, step: 0.60507E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2016532537E-05 after 2170 steps, step: 0.77505E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2412533293E-05 after 2171 steps, step: 0.66147E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2195646053E-05 after 2172 steps, step: 0.15028E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3045767888E-05 after 2173 steps, step: 0.16777E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1841452431E-05 after 2174 steps, step: 0.39107E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1889556871E-05 after 2175 steps, step: 0.69343E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2378211399E-05 after 2176 steps, step: 0.10306E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3871887447E-05 after 2177 steps, step: 0.21427E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1948875450E-05 after 2178 steps, step: 0.74588E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1953207739E-05 after 2179 steps, step: 0.64464E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2209465831E-05 after 2180 steps, step: 0.88218E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3346873015E-05 after 2181 steps, step: 0.16943E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2352820218E-05 after 2182 steps, step: 0.20667E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1543400498E-05 after 2183 steps, step: 0.26981E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1888036605E-05 after 2184 steps, step: 0.67410E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2681867171E-05 after 2185 steps, step: 0.90036E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1905863656E-05 after 2186 steps, step: 0.11405E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2109833054E-05 after 2187 steps, step: 0.16297E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2365231188E-05 after 2188 steps, step: 0.11866E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1952226601E-05 after 2189 steps, step: 0.59527E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1914128665E-05 after 2190 steps, step: 0.14210E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2694278125E-05 after 2191 steps, step: 0.10891E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2201382641E-05 after 2192 steps, step: 0.84789E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1874812447E-05 after 2193 steps, step: 0.22852E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2842238810E-05 after 2194 steps, step: 0.14919E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1973842271E-05 after 2195 steps, step: 0.90203E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1648118994E-05 after 2196 steps, step: 0.12463E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2043334699E-05 after 2197 steps, step: 0.92099E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2409481460E-05 after 2198 steps, step: 0.17680E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1875766317E-05 after 2199 steps, step: 0.91078E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1715742083E-05 after 2200 steps, step: 0.65463E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2706126128E-05 after 2201 steps, step: 0.11870E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2127142061E-05 after 2202 steps, step: 0.11150E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1789154941E-05 after 2203 steps, step: 0.77228E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2120445506E-05 after 2204 steps, step: 0.15816E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3222942970E-05 after 2205 steps, step: 0.14688E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1921529121E-05 after 2206 steps, step: 0.36467E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1746797083E-05 after 2207 steps, step: 0.10478E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1995174987E-05 after 2208 steps, step: 0.97738E-06 mylbfgs> Energy and RMS force= -1037.266615 0.5727959213E-05 after 2209 steps, step: 0.29357E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1787940045E-05 after 2210 steps, step: 0.68377E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1456388501E-05 after 2211 steps, step: 0.27388E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1816372933E-05 after 2212 steps, step: 0.94702E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3398938921E-05 after 2213 steps, step: 0.15034E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1885010139E-05 after 2214 steps, step: 0.13065E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1510282189E-05 after 2215 steps, step: 0.13025E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1892632321E-05 after 2216 steps, step: 0.13330E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3060993148E-05 after 2217 steps, step: 0.22706E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3788104186E-05 after 2218 steps, step: 0.34500E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1680659090E-05 after 2219 steps, step: 0.37786E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1822783124E-05 after 2220 steps, step: 0.38978E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2101692468E-05 after 2221 steps, step: 0.84834E-06 mylbfgs> Energy and RMS force= -1037.266615 0.6121392578E-05 after 2222 steps, step: 0.28866E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1799340226E-05 after 2223 steps, step: 0.11395E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1383640830E-05 after 2224 steps, step: 0.61800E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1822932905E-05 after 2225 steps, step: 0.13185E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2766083615E-05 after 2226 steps, step: 0.15988E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2018829721E-05 after 2227 steps, step: 0.19807E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1606974268E-05 after 2228 steps, step: 0.10898E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3176458283E-05 after 2229 steps, step: 0.19630E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3127312606E-05 after 2230 steps, step: 0.14294E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1970068759E-05 after 2231 steps, step: 0.48037E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1760609392E-05 after 2232 steps, step: 0.17532E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2216757681E-05 after 2233 steps, step: 0.12362E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2006478611E-05 after 2234 steps, step: 0.27344E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4595974697E-05 after 2235 steps, step: 0.21825E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2089101596E-05 after 2236 steps, step: 0.98061E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1605748015E-05 after 2237 steps, step: 0.67560E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1922076071E-05 after 2238 steps, step: 0.10530E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3945950743E-05 after 2239 steps, step: 0.27206E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2187330799E-05 after 2240 steps, step: 0.23187E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1680063774E-05 after 2241 steps, step: 0.13552E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2163131107E-05 after 2242 steps, step: 0.16897E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2293695826E-05 after 2243 steps, step: 0.13304E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1970912948E-05 after 2244 steps, step: 0.17338E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4246696647E-05 after 2245 steps, step: 0.25071E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2029491453E-05 after 2246 steps, step: 0.67911E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1894612365E-05 after 2247 steps, step: 0.75893E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2345374135E-05 after 2248 steps, step: 0.20451E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5484405949E-05 after 2249 steps, step: 0.31809E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2269709682E-05 after 2250 steps, step: 0.15864E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1680070100E-05 after 2251 steps, step: 0.11166E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2179376671E-05 after 2252 steps, step: 0.14390E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2998039118E-05 after 2253 steps, step: 0.21943E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3050022250E-05 after 2254 steps, step: 0.37097E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1677810287E-05 after 2255 steps, step: 0.59633E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2173039196E-05 after 2256 steps, step: 0.10609E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2599644488E-05 after 2257 steps, step: 0.15876E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5100211976E-05 after 2258 steps, step: 0.51125E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1795569867E-05 after 2259 steps, step: 0.10847E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1697918085E-05 after 2260 steps, step: 0.64630E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2065605767E-05 after 2261 steps, step: 0.13837E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3222216727E-05 after 2262 steps, step: 0.28103E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2634490858E-05 after 2263 steps, step: 0.35205E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1830929366E-05 after 2264 steps, step: 0.11824E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2592637196E-05 after 2265 steps, step: 0.22766E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4027407413E-05 after 2266 steps, step: 0.23433E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2882648340E-05 after 2267 steps, step: 0.20361E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2180785518E-05 after 2268 steps, step: 0.45791E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2910865752E-05 after 2269 steps, step: 0.21382E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2476252389E-05 after 2270 steps, step: 0.14239E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3529780329E-05 after 2271 steps, step: 0.40940E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3032344941E-05 after 2272 steps, step: 0.14043E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2176512830E-05 after 2273 steps, step: 0.27503E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1653028765E-05 after 2274 steps, step: 0.19572E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1939522531E-05 after 2275 steps, step: 0.23796E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2692166660E-05 after 2276 steps, step: 0.47494E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2016787622E-05 after 2277 steps, step: 0.33081E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1768113306E-05 after 2278 steps, step: 0.10756E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2976154227E-05 after 2279 steps, step: 0.14565E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2360524576E-05 after 2280 steps, step: 0.98253E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2175607904E-05 after 2281 steps, step: 0.11471E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2866561463E-05 after 2282 steps, step: 0.36618E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4601341292E-05 after 2283 steps, step: 0.42179E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2317555543E-05 after 2284 steps, step: 0.21508E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1880510620E-05 after 2285 steps, step: 0.13558E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2419101285E-05 after 2286 steps, step: 0.20991E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2630728859E-05 after 2287 steps, step: 0.33869E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1161314047E-04 after 2288 steps, step: 0.81216E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1746216534E-05 after 2289 steps, step: 0.30399E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1434181481E-05 after 2290 steps, step: 0.17763E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1834693390E-05 after 2291 steps, step: 0.14023E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2466726413E-05 after 2292 steps, step: 0.21503E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3878328412E-05 after 2293 steps, step: 0.51916E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1701900753E-05 after 2294 steps, step: 0.42667E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1919883622E-05 after 2295 steps, step: 0.58306E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2323978129E-05 after 2296 steps, step: 0.15339E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5993611067E-05 after 2297 steps, step: 0.37070E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2001015317E-05 after 2298 steps, step: 0.10796E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1445141241E-05 after 2299 steps, step: 0.89309E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1909086017E-05 after 2300 steps, step: 0.16585E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2233951685E-05 after 2301 steps, step: 0.22260E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7425461088E-05 after 2302 steps, step: 0.52591E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1789356225E-05 after 2303 steps, step: 0.81988E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1403689000E-05 after 2304 steps, step: 0.17542E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1977151655E-05 after 2305 steps, step: 0.96831E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2528879907E-05 after 2306 steps, step: 0.20388E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5316215581E-05 after 2307 steps, step: 0.54085E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1711250269E-05 after 2308 steps, step: 0.40473E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1629143260E-05 after 2309 steps, step: 0.55494E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2108940391E-05 after 2310 steps, step: 0.14774E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2694771384E-05 after 2311 steps, step: 0.27107E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6743503178E-05 after 2312 steps, step: 0.59093E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1741713724E-05 after 2313 steps, step: 0.11316E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1520273130E-05 after 2314 steps, step: 0.20626E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2070937759E-05 after 2315 steps, step: 0.12342E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2896050136E-05 after 2316 steps, step: 0.24736E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3807683850E-05 after 2317 steps, step: 0.53507E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1723772189E-05 after 2318 steps, step: 0.57176E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2045613182E-05 after 2319 steps, step: 0.93214E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2499688234E-05 after 2320 steps, step: 0.15440E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5345686941E-05 after 2321 steps, step: 0.43476E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2328993783E-05 after 2322 steps, step: 0.31725E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1840248596E-05 after 2323 steps, step: 0.11095E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2480811824E-05 after 2324 steps, step: 0.21347E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3858264793E-05 after 2325 steps, step: 0.31404E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2930674467E-05 after 2326 steps, step: 0.32452E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2283034661E-05 after 2327 steps, step: 0.45696E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4967660687E-05 after 2328 steps, step: 0.50284E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2867651117E-05 after 2329 steps, step: 0.13564E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2669220567E-05 after 2330 steps, step: 0.14723E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3111764891E-05 after 2331 steps, step: 0.36487E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4288674115E-05 after 2332 steps, step: 0.56380E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3849388934E-05 after 2333 steps, step: 0.87374E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2283101341E-05 after 2334 steps, step: 0.10050E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2848164456E-05 after 2335 steps, step: 0.20468E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3607210034E-05 after 2336 steps, step: 0.29578E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4372495023E-05 after 2337 steps, step: 0.80058E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2647260138E-05 after 2338 steps, step: 0.34929E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2963015390E-05 after 2339 steps, step: 0.31082E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3707763643E-05 after 2340 steps, step: 0.39978E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5286587538E-05 after 2341 steps, step: 0.76236E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2565412544E-05 after 2342 steps, step: 0.14014E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2541745511E-05 after 2343 steps, step: 0.17563E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3062692909E-05 after 2344 steps, step: 0.23599E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5718760708E-05 after 2345 steps, step: 0.73200E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3086982161E-05 after 2346 steps, step: 0.53361E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2426170264E-05 after 2347 steps, step: 0.21767E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2988406808E-05 after 2348 steps, step: 0.41683E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4791474169E-05 after 2349 steps, step: 0.53732E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3235900761E-05 after 2350 steps, step: 0.43910E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2508801379E-05 after 2351 steps, step: 0.48481E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3841552579E-05 after 2352 steps, step: 0.49954E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4028531561E-05 after 2353 steps, step: 0.63107E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3096229111E-05 after 2354 steps, step: 0.38229E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4016170017E-05 after 2355 steps, step: 0.76630E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4588103220E-05 after 2356 steps, step: 0.51108E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3350619976E-05 after 2357 steps, step: 0.14005E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2942860936E-05 after 2358 steps, step: 0.70901E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3801164321E-05 after 2359 steps, step: 0.53602E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3402622960E-05 after 2360 steps, step: 0.10032E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7013726546E-05 after 2361 steps, step: 0.11160E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3365682608E-05 after 2362 steps, step: 0.42073E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2937895347E-05 after 2363 steps, step: 0.28877E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3726490627E-05 after 2364 steps, step: 0.50080E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8374243781E-05 after 2365 steps, step: 0.12520E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3346658205E-05 after 2366 steps, step: 0.26633E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2890640518E-05 after 2367 steps, step: 0.37995E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3544359805E-05 after 2368 steps, step: 0.59635E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4135274568E-05 after 2369 steps, step: 0.93077E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1400749845E-04 after 2370 steps, step: 0.21682E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3074233225E-05 after 2371 steps, step: 0.54232E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2606555289E-05 after 2372 steps, step: 0.41655E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3555022438E-05 after 2373 steps, step: 0.45478E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4566716119E-05 after 2374 steps, step: 0.93289E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9928262703E-05 after 2375 steps, step: 0.23430E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3131979817E-05 after 2376 steps, step: 0.59839E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3142140820E-05 after 2377 steps, step: 0.19175E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4082118603E-05 after 2378 steps, step: 0.66759E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6938733727E-05 after 2379 steps, step: 0.12670E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4221582289E-05 after 2380 steps, step: 0.15210E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2952561628E-05 after 2381 steps, step: 0.31763E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4441553205E-05 after 2382 steps, step: 0.66069E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6496216213E-05 after 2383 steps, step: 0.79544E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4216436690E-05 after 2384 steps, step: 0.38636E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3253484085E-05 after 2385 steps, step: 0.10724E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3832519702E-05 after 2386 steps, step: 0.54036E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6327285470E-05 after 2387 steps, step: 0.18745E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5029960421E-05 after 2388 steps, step: 0.76331E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3627414231E-05 after 2389 steps, step: 0.60828E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4146684108E-05 after 2390 steps, step: 0.30591E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5393945683E-05 after 2391 steps, step: 0.81495E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4430901186E-05 after 2392 steps, step: 0.13393E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7053090853E-05 after 2393 steps, step: 0.17623E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3675792086E-05 after 2394 steps, step: 0.72608E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3640387985E-05 after 2395 steps, step: 0.24055E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4441256276E-05 after 2396 steps, step: 0.62584E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8952945881E-05 after 2397 steps, step: 0.14468E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4109533369E-05 after 2398 steps, step: 0.25438E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3231546669E-05 after 2399 steps, step: 0.58582E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4251415418E-05 after 2400 steps, step: 0.87791E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6686229365E-05 after 2401 steps, step: 0.14997E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4493921502E-05 after 2402 steps, step: 0.18032E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2960986594E-05 after 2403 steps, step: 0.22664E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3870690617E-05 after 2404 steps, step: 0.44006E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6149727356E-05 after 2405 steps, step: 0.72726E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3921488123E-05 after 2406 steps, step: 0.61966E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2954136550E-05 after 2407 steps, step: 0.11204E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4133045218E-05 after 2408 steps, step: 0.76384E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4311757088E-05 after 2409 steps, step: 0.11017E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4926909068E-05 after 2410 steps, step: 0.98926E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3790548743E-05 after 2411 steps, step: 0.81517E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3485456228E-05 after 2412 steps, step: 0.18874E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4237806556E-05 after 2413 steps, step: 0.36524E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4281910010E-05 after 2414 steps, step: 0.77940E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2836368543E-05 after 2415 steps, step: 0.58850E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3118894464E-05 after 2416 steps, step: 0.98504E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4161300186E-05 after 2417 steps, step: 0.67707E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3673884413E-05 after 2418 steps, step: 0.87826E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5905928063E-05 after 2419 steps, step: 0.82817E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3336224229E-05 after 2420 steps, step: 0.20537E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3115664283E-05 after 2421 steps, step: 0.11924E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3688503735E-05 after 2422 steps, step: 0.61044E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8328124646E-05 after 2423 steps, step: 0.14058E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3246057264E-05 after 2424 steps, step: 0.30022E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2521432168E-05 after 2425 steps, step: 0.41766E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3054660076E-05 after 2426 steps, step: 0.61796E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3709412093E-05 after 2427 steps, step: 0.68618E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6780171464E-05 after 2428 steps, step: 0.13542E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2351679087E-05 after 2429 steps, step: 0.26263E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2366813601E-05 after 2430 steps, step: 0.13238E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3084766025E-05 after 2431 steps, step: 0.23395E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6611382583E-05 after 2432 steps, step: 0.70914E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2617422131E-05 after 2433 steps, step: 0.51053E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1959355830E-05 after 2434 steps, step: 0.48824E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2376575262E-05 after 2435 steps, step: 0.47690E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3231246559E-05 after 2436 steps, step: 0.57713E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4296047290E-05 after 2437 steps, step: 0.77293E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2002177849E-05 after 2438 steps, step: 0.16529E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2308116190E-05 after 2439 steps, step: 0.19366E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2786497755E-05 after 2440 steps, step: 0.13823E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4929241576E-05 after 2441 steps, step: 0.75416E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4181456214E-05 after 2442 steps, step: 0.11143E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2126766368E-05 after 2443 steps, step: 0.20492E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2384251999E-05 after 2444 steps, step: 0.45378E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3148448173E-05 after 2445 steps, step: 0.38740E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3365478853E-05 after 2446 steps, step: 0.75523E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3254102028E-05 after 2447 steps, step: 0.33889E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2294372621E-05 after 2448 steps, step: 0.11796E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2305343114E-05 after 2449 steps, step: 0.97314E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2767333822E-05 after 2450 steps, step: 0.32477E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2890109234E-05 after 2451 steps, step: 0.69734E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2420276261E-05 after 2452 steps, step: 0.48345E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2667338897E-05 after 2453 steps, step: 0.49459E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3411445932E-05 after 2454 steps, step: 0.42759E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2839680383E-05 after 2455 steps, step: 0.36849E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2601865383E-05 after 2456 steps, step: 0.31055E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2670025617E-05 after 2457 steps, step: 0.25311E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2787153561E-05 after 2458 steps, step: 0.41385E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3049716994E-05 after 2459 steps, step: 0.65674E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2333061293E-05 after 2460 steps, step: 0.42071E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2338983058E-05 after 2461 steps, step: 0.31817E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2893067065E-05 after 2462 steps, step: 0.36180E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4319126797E-05 after 2463 steps, step: 0.52416E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2307894003E-05 after 2464 steps, step: 0.12620E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2382693636E-05 after 2465 steps, step: 0.17181E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2726226360E-05 after 2466 steps, step: 0.34603E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6944269328E-05 after 2467 steps, step: 0.94834E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2463962655E-05 after 2468 steps, step: 0.29515E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1974148144E-05 after 2469 steps, step: 0.16030E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2637108180E-05 after 2470 steps, step: 0.34941E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3451837630E-05 after 2471 steps, step: 0.49546E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4161848659E-05 after 2472 steps, step: 0.97671E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2452210806E-05 after 2473 steps, step: 0.23843E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2598214131E-05 after 2474 steps, step: 0.15800E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2993918963E-05 after 2475 steps, step: 0.35358E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4136553778E-05 after 2476 steps, step: 0.75389E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2310662644E-05 after 2477 steps, step: 0.36446E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2275688582E-05 after 2478 steps, step: 0.33422E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2681435283E-05 after 2479 steps, step: 0.31918E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4919968561E-05 after 2480 steps, step: 0.67710E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2326865831E-05 after 2481 steps, step: 0.17458E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2236050184E-05 after 2482 steps, step: 0.16259E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2726983173E-05 after 2483 steps, step: 0.30123E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5909439092E-05 after 2484 steps, step: 0.75810E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2504363112E-05 after 2485 steps, step: 0.35310E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1995187761E-05 after 2486 steps, step: 0.25935E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2405516835E-05 after 2487 steps, step: 0.32453E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2716833313E-05 after 2488 steps, step: 0.43664E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7806197139E-05 after 2489 steps, step: 0.94379E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1715718547E-05 after 2490 steps, step: 0.29539E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1480434590E-05 after 2491 steps, step: 0.48336E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1987083797E-05 after 2492 steps, step: 0.15846E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2919390726E-05 after 2493 steps, step: 0.33898E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2727780596E-05 after 2494 steps, step: 0.59608E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1680230090E-05 after 2495 steps, step: 0.16773E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1986600937E-05 after 2496 steps, step: 0.22256E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2372333363E-05 after 2497 steps, step: 0.20226E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2711057620E-05 after 2498 steps, step: 0.49921E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2851275582E-05 after 2499 steps, step: 0.32164E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1972338566E-05 after 2500 steps, step: 0.11208E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2048898639E-05 after 2501 steps, step: 0.18715E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2941828184E-05 after 2502 steps, step: 0.33461E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2375190386E-05 after 2503 steps, step: 0.53476E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1963414628E-05 after 2504 steps, step: 0.32489E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2663154083E-05 after 2505 steps, step: 0.42591E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2650802678E-05 after 2506 steps, step: 0.23963E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2277188556E-05 after 2507 steps, step: 0.22577E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4096139982E-05 after 2508 steps, step: 0.48889E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2137695171E-05 after 2509 steps, step: 0.17958E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1931681959E-05 after 2510 steps, step: 0.11993E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2110397604E-05 after 2511 steps, step: 0.40116E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4460741661E-05 after 2512 steps, step: 0.43486E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2086015857E-05 after 2513 steps, step: 0.66811E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1601967025E-05 after 2514 steps, step: 0.10673E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2026432679E-05 after 2515 steps, step: 0.17092E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2224248687E-05 after 2516 steps, step: 0.29213E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5405783026E-05 after 2517 steps, step: 0.66685E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2142458234E-05 after 2518 steps, step: 0.50017E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1601223194E-05 after 2519 steps, step: 0.16030E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2256349526E-05 after 2520 steps, step: 0.30645E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4905757756E-05 after 2521 steps, step: 0.50002E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2508013912E-05 after 2522 steps, step: 0.11919E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1856108891E-05 after 2523 steps, step: 0.33080E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2271386427E-05 after 2524 steps, step: 0.34088E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3779082474E-05 after 2525 steps, step: 0.63133E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2929470607E-05 after 2526 steps, step: 0.91863E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1718625074E-05 after 2527 steps, step: 0.33112E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2109337201E-05 after 2528 steps, step: 0.57841E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3073163930E-05 after 2529 steps, step: 0.27607E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2339062581E-05 after 2530 steps, step: 0.41569E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3138973431E-05 after 2531 steps, step: 0.76143E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3799169060E-05 after 2532 steps, step: 0.88242E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2232861909E-05 after 2533 steps, step: 0.40250E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2083250801E-05 after 2534 steps, step: 0.93703E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2647108738E-05 after 2535 steps, step: 0.30857E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4406572570E-05 after 2536 steps, step: 0.72631E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2132336868E-05 after 2537 steps, step: 0.32587E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2058629577E-05 after 2538 steps, step: 0.29252E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2320336857E-05 after 2539 steps, step: 0.35383E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6053278955E-05 after 2540 steps, step: 0.69871E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2186838541E-05 after 2541 steps, step: 0.78424E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1749562522E-05 after 2542 steps, step: 0.78241E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2211689272E-05 after 2543 steps, step: 0.24419E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2443943766E-05 after 2544 steps, step: 0.42602E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1083939613E-04 after 2545 steps, step: 0.12178E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1926286769E-05 after 2546 steps, step: 0.24023E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1483321753E-05 after 2547 steps, step: 0.41558E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1923261397E-05 after 2548 steps, step: 0.29520E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2869106609E-05 after 2549 steps, step: 0.39006E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3042359306E-05 after 2550 steps, step: 0.75524E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2066762262E-05 after 2551 steps, step: 0.22506E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2315316339E-05 after 2552 steps, step: 0.23951E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3011008807E-05 after 2553 steps, step: 0.32590E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2614921373E-05 after 2554 steps, step: 0.58196E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2754693760E-05 after 2555 steps, step: 0.51389E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2136932455E-05 after 2556 steps, step: 0.28484E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2280778177E-05 after 2557 steps, step: 0.28183E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3957066415E-05 after 2558 steps, step: 0.53225E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2223211849E-05 after 2559 steps, step: 0.31500E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2021212863E-05 after 2560 steps, step: 0.23375E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2679016774E-05 after 2561 steps, step: 0.35546E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3492889528E-05 after 2562 steps, step: 0.51904E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1945842779E-05 after 2563 steps, step: 0.19822E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1806030916E-05 after 2564 steps, step: 0.25147E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2196302076E-05 after 2565 steps, step: 0.19704E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3327339151E-05 after 2566 steps, step: 0.60883E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2381356590E-05 after 2567 steps, step: 0.26679E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2008692141E-05 after 2568 steps, step: 0.11629E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2419411850E-05 after 2569 steps, step: 0.28171E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3627914285E-05 after 2570 steps, step: 0.41059E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2153884681E-05 after 2571 steps, step: 0.20601E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1766494553E-05 after 2572 steps, step: 0.36979E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2008848807E-05 after 2573 steps, step: 0.21020E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4340706648E-05 after 2574 steps, step: 0.67907E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2022178158E-05 after 2575 steps, step: 0.14248E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1760814993E-05 after 2576 steps, step: 0.41170E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2175439947E-05 after 2577 steps, step: 0.16277E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4021207010E-05 after 2578 steps, step: 0.42928E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2245333022E-05 after 2579 steps, step: 0.26994E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1751979172E-05 after 2580 steps, step: 0.45110E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2132213460E-05 after 2581 steps, step: 0.30798E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3934369988E-05 after 2582 steps, step: 0.60190E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1885081369E-05 after 2583 steps, step: 0.13803E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1622130448E-05 after 2584 steps, step: 0.45127E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1990482822E-05 after 2585 steps, step: 0.98234E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3423868930E-05 after 2586 steps, step: 0.33473E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1987933690E-05 after 2587 steps, step: 0.28880E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1614060555E-05 after 2588 steps, step: 0.37534E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2079726811E-05 after 2589 steps, step: 0.34445E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3254560657E-05 after 2590 steps, step: 0.48688E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2032917116E-05 after 2591 steps, step: 0.16488E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1758833795E-05 after 2592 steps, step: 0.10424E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2205067486E-05 after 2593 steps, step: 0.13720E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2431528970E-05 after 2594 steps, step: 0.34777E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1912004699E-05 after 2595 steps, step: 0.31942E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1609901561E-05 after 2596 steps, step: 0.33868E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1817638375E-05 after 2597 steps, step: 0.23062E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2069848073E-05 after 2598 steps, step: 0.28274E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2211527150E-05 after 2599 steps, step: 0.24289E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1547755349E-05 after 2600 steps, step: 0.78051E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1507155490E-05 after 2601 steps, step: 0.88668E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1707575783E-05 after 2602 steps, step: 0.17549E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2491479836E-05 after 2603 steps, step: 0.43061E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1606240862E-05 after 2604 steps, step: 0.24020E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1521691967E-05 after 2605 steps, step: 0.10857E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2192002920E-05 after 2606 steps, step: 0.20185E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2387113131E-05 after 2607 steps, step: 0.21992E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1471364277E-05 after 2608 steps, step: 0.42192E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1443509143E-05 after 2609 steps, step: 0.15809E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1618926479E-05 after 2610 steps, step: 0.16629E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3196466711E-05 after 2611 steps, step: 0.49074E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1379212399E-05 after 2612 steps, step: 0.85985E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1186228339E-05 after 2613 steps, step: 0.20753E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1446738454E-05 after 2614 steps, step: 0.68765E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2903895119E-05 after 2615 steps, step: 0.22177E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1522971743E-05 after 2616 steps, step: 0.95660E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1234092532E-05 after 2617 steps, step: 0.17393E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1492529755E-05 after 2618 steps, step: 0.16263E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2569584976E-05 after 2619 steps, step: 0.30586E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1683050438E-05 after 2620 steps, step: 0.28004E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1110161564E-05 after 2621 steps, step: 0.21541E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1436598760E-05 after 2622 steps, step: 0.38634E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2016105861E-05 after 2623 steps, step: 0.13544E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1556501812E-05 after 2624 steps, step: 0.17931E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2335501522E-05 after 2625 steps, step: 0.37848E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1441559037E-05 after 2626 steps, step: 0.17568E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1230731321E-05 after 2627 steps, step: 0.15410E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2156020541E-05 after 2628 steps, step: 0.13097E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2230013806E-05 after 2629 steps, step: 0.22481E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1447413539E-05 after 2630 steps, step: 0.55498E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1177963805E-05 after 2631 steps, step: 0.24657E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1663462172E-05 after 2632 steps, step: 0.22389E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2392687027E-05 after 2633 steps, step: 0.46235E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1482880535E-05 after 2634 steps, step: 0.11506E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1430578597E-05 after 2635 steps, step: 0.47521E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1732480818E-05 after 2636 steps, step: 0.11439E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2933388697E-05 after 2637 steps, step: 0.27613E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1328943498E-05 after 2638 steps, step: 0.75957E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1208963492E-05 after 2639 steps, step: 0.13496E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1416138711E-05 after 2640 steps, step: 0.16766E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2491666263E-05 after 2641 steps, step: 0.30017E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1535642963E-05 after 2642 steps, step: 0.32117E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1022319241E-05 after 2643 steps, step: 0.24550E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1354461011E-05 after 2644 steps, step: 0.56075E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2034122477E-05 after 2645 steps, step: 0.13522E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1592354561E-05 after 2646 steps, step: 0.14561E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2227946785E-05 after 2647 steps, step: 0.39799E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1822305090E-05 after 2648 steps, step: 0.20220E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1362668934E-05 after 2649 steps, step: 0.21348E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1283998025E-05 after 2650 steps, step: 0.14717E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2204284199E-05 after 2651 steps, step: 0.18960E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1429459961E-05 after 2652 steps, step: 0.92054E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1058724658E-05 after 2653 steps, step: 0.21182E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1318519646E-05 after 2654 steps, step: 0.12100E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2232785817E-05 after 2655 steps, step: 0.32905E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1716120315E-05 after 2656 steps, step: 0.14774E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1305484616E-05 after 2657 steps, step: 0.46221E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1384914072E-05 after 2658 steps, step: 0.12210E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1990948821E-05 after 2659 steps, step: 0.18890E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1521392311E-05 after 2660 steps, step: 0.19155E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1626208655E-05 after 2661 steps, step: 0.33049E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1625992856E-05 after 2662 steps, step: 0.14981E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1288266110E-05 after 2663 steps, step: 0.45135E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1389332172E-05 after 2664 steps, step: 0.20276E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2298487555E-05 after 2665 steps, step: 0.18161E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1248151426E-05 after 2666 steps, step: 0.54787E-06 mylbfgs> Energy and RMS force= -1037.266615 0.9337315684E-06 after 2667 steps, step: 0.14163E-05 mylbfgs> Diagonal inverse Hessian elements are now 0.0005668926 mylbfgs> Final energy is -1037.2666149996189 Plus side of path: 2668 steps. Energy= -1037.266615 time= 148.73 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1035.75405359980 -1016.43960842937 -927.628007224515 19.3144451704347 golden> energy at ts, C and D and diff= -1035.75405359980 -1032.88291164278 -1016.43960847003 2.87114195702020 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.43468870477 -1032.88291164949 0.319364895037324 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.75427403085 -1035.43468870569 -0.220431048091996E-03 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77258112331 -1035.75427403093 -0.185275235091922E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.76387286969 -1035.77258112331 -0.185275235114659E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77258112333 -1035.77309767364 -0.190440738406323E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77309767363 -1035.76953613723 -0.190440738304005E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77365182100 -1035.77309767364 -0.195982211998853E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77349320732 -1035.77365182100 -0.195982212003400E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77365182099 -1035.77356742906 -0.195982211837418E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77363222652 -1035.77365182100 -0.195982211969294E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77365182100 -1035.77363702065 -0.195982211921546E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77365057311 -1035.77365182100 -0.195982212003400E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77365182100 -1035.77364864930 -0.195982211928367E-01 golden> energy at ts, C and D and diff= -1035.75405359980 -1035.77365226866 -1035.77365182100 -0.195986688581797E-01 path> golden section - pushoff, energy, delta, step: -1035.77365226866 -0.195986688581797E-01 -0.127264313573884 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1035.773652 0.1771327860 after 0 steps energy increase: -1035.77365217510 to -1030.77820826092 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1035.782000 0.1373793707 after 1 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1035.792698 0.1932883019E-01 after 2 steps, step: 0.42297E-02 mylbfgs> Energy and RMS force= -1035.793073 0.1830238851E-01 after 3 steps, step: 0.61756E-03 mylbfgs> Energy and RMS force= -1035.794774 0.3953233017E-01 after 4 steps, step: 0.36558E-02 mylbfgs> Energy and RMS force= -1035.798245 0.7458859175E-01 after 5 steps, step: 0.92710E-02 mylbfgs> Energy and RMS force= -1035.804273 0.1128149901 after 6 steps, step: 0.21347E-01 mylbfgs> Energy and RMS force= -1035.813977 0.1338810733 after 7 steps, step: 0.32642E-01 mylbfgs> Energy and RMS force= -1035.834061 0.1517166249 after 8 steps, step: 0.49975E-01 mylbfgs> Energy and RMS force= -1035.868062 0.2874647853 after 9 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.926260 0.4516853247 after 10 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.120183 0.5278525857 after 11 steps, step: 0.98606E-01 mylbfgs> Energy and RMS force= -1036.207220 0.6384211644 after 12 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.473709 0.5279502246 after 13 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.515492 0.5372737013 after 14 steps, step: 0.26672E-01 mylbfgs> Energy and RMS force= -1036.577446 0.2236543087 after 15 steps, step: 0.10411E-01 mylbfgs> Energy and RMS force= -1036.607631 0.1787355523 after 16 steps, step: 0.12827E-01 mylbfgs> Energy and RMS force= -1036.629694 0.4467301869 after 17 steps, step: 0.95741E-01 mylbfgs> Energy and RMS force= -1036.662770 0.5153093061 after 18 steps, step: 0.24279E-01 mylbfgs> Energy and RMS force= -1036.731557 0.1973352001 after 19 steps, step: 0.97834E-02 mylbfgs> Energy and RMS force= -1036.750953 0.1128836703 after 20 steps, step: 0.24134E-01 mylbfgs> Energy and RMS force= -1036.766394 0.1196155205 after 21 steps, step: 0.28407E-01 mylbfgs> Energy and RMS force= -1036.786034 0.1571849833 after 22 steps, step: 0.33562E-01 mylbfgs> Energy and RMS force= -1036.799692 0.1656622451 after 23 steps, step: 0.39529E-01 mylbfgs> Energy and RMS force= -1036.811044 0.9041901385E-01 after 24 steps, step: 0.53162E-02 mylbfgs> Energy and RMS force= -1036.823953 0.1222026555 after 25 steps, step: 0.17675E-01 mylbfgs> Energy and RMS force= -1036.837901 0.1603047854 after 26 steps, step: 0.16242E-01 mylbfgs> Energy and RMS force= -1036.857946 0.2155476171 after 27 steps, step: 0.70114E-01 mylbfgs> Energy and RMS force= -1036.882348 0.1712292211 after 28 steps, step: 0.23421E-01 mylbfgs> Energy and RMS force= -1036.894241 0.8829258499E-01 after 29 steps, step: 0.10056E-01 mylbfgs> Energy and RMS force= -1036.899532 0.7639146191E-01 after 30 steps, step: 0.16644E-01 mylbfgs> Energy and RMS force= -1036.905772 0.8141725996E-01 after 31 steps, step: 0.69978E-02 mylbfgs> Energy and RMS force= -1036.914995 0.9843859716E-01 after 32 steps, step: 0.22061E-01 mylbfgs> Energy and RMS force= -1036.920877 0.8876869512E-01 after 33 steps, step: 0.15957E-01 mylbfgs> Energy and RMS force= -1036.925186 0.7422470314E-01 after 34 steps, step: 0.47751E-02 mylbfgs> Energy and RMS force= -1036.934885 0.8154747511E-01 after 35 steps, step: 0.15085E-01 mylbfgs> Energy and RMS force= -1036.942408 0.1428613753 after 36 steps, step: 0.25740E-01 mylbfgs> Energy and RMS force= -1036.950744 0.7545111502E-01 after 37 steps, step: 0.96765E-02 mylbfgs> Energy and RMS force= -1036.956580 0.6077328103E-01 after 38 steps, step: 0.10937E-01 mylbfgs> Energy and RMS force= -1036.961706 0.6025171918E-01 after 39 steps, step: 0.98215E-02 mylbfgs> Energy and RMS force= -1036.963941 0.1589224074 after 40 steps, step: 0.21742E-01 mylbfgs> Energy and RMS force= -1036.970769 0.5714680256E-01 after 41 steps, step: 0.27530E-02 mylbfgs> Energy and RMS force= -1036.973582 0.4958590388E-01 after 42 steps, step: 0.37388E-02 mylbfgs> Energy and RMS force= -1036.978706 0.6759125355E-01 after 43 steps, step: 0.10039E-01 mylbfgs> Energy and RMS force= -1036.981970 0.1471093321 after 44 steps, step: 0.18284E-01 mylbfgs> Energy and RMS force= -1036.987379 0.5836312229E-01 after 45 steps, step: 0.72616E-02 mylbfgs> Energy and RMS force= -1036.990115 0.4527031989E-01 after 46 steps, step: 0.95296E-02 mylbfgs> Energy and RMS force= -1036.992989 0.5539530221E-01 after 47 steps, step: 0.94946E-02 mylbfgs> Energy and RMS force= -1036.997923 0.6177670856E-01 after 48 steps, step: 0.16715E-01 energy increase: -1036.99792287400 to -1036.99769418093 decreasing step to 0.26976915E-02 mylbfgs> Energy and RMS force= -1036.998996 0.5955467386E-01 after 49 steps, step: 0.26977E-02 mylbfgs> Energy and RMS force= -1037.005322 0.4576299308E-01 after 50 steps, step: 0.23550E-01 mylbfgs> Energy and RMS force= -1037.008348 0.7032903270E-01 after 51 steps, step: 0.14283E-01 mylbfgs> Energy and RMS force= -1037.011887 0.3973571017E-01 after 52 steps, step: 0.86956E-02 mylbfgs> Energy and RMS force= -1037.014000 0.4260922051E-01 after 53 steps, step: 0.59998E-02 mylbfgs> Energy and RMS force= -1037.016412 0.4899314862E-01 after 54 steps, step: 0.77103E-02 mylbfgs> Energy and RMS force= -1037.019638 0.4550185976E-01 after 55 steps, step: 0.11871E-01 mylbfgs> Energy and RMS force= -1037.021880 0.7397325246E-01 after 56 steps, step: 0.19469E-01 mylbfgs> Energy and RMS force= -1037.023979 0.3416844450E-01 after 57 steps, step: 0.39130E-02 mylbfgs> Energy and RMS force= -1037.025033 0.3322503345E-01 after 58 steps, step: 0.32814E-02 mylbfgs> Energy and RMS force= -1037.027537 0.4542107406E-01 after 59 steps, step: 0.96823E-02 mylbfgs> Energy and RMS force= -1037.027983 0.1087032138 after 60 steps, step: 0.17272E-01 mylbfgs> Energy and RMS force= -1037.030792 0.3755952413E-01 after 61 steps, step: 0.21571E-02 mylbfgs> Energy and RMS force= -1037.031817 0.2652815509E-01 after 62 steps, step: 0.42624E-02 mylbfgs> Energy and RMS force= -1037.033180 0.3487394033E-01 after 63 steps, step: 0.81792E-02 mylbfgs> Energy and RMS force= -1037.035259 0.4470228124E-01 after 64 steps, step: 0.11807E-01 mylbfgs> Energy and RMS force= -1037.035343 0.1207377248 after 65 steps, step: 0.26936E-01 mylbfgs> Energy and RMS force= -1037.038965 0.3401506789E-01 after 66 steps, step: 0.42811E-02 mylbfgs> Energy and RMS force= -1037.039873 0.2575108225E-01 after 67 steps, step: 0.25474E-02 mylbfgs> Energy and RMS force= -1037.041074 0.2994667209E-01 after 68 steps, step: 0.43836E-02 mylbfgs> Energy and RMS force= -1037.042573 0.3064475535E-01 after 69 steps, step: 0.79452E-02 energy increase: -1037.04257290330 to -1037.03965966899 decreasing step to 0.19612614E-02 mylbfgs> Energy and RMS force= -1037.042921 0.2915981552E-01 after 70 steps, step: 0.19613E-02 mylbfgs> Energy and RMS force= -1037.044396 0.2410657761E-01 after 71 steps, step: 0.13568E-01 mylbfgs> Energy and RMS force= -1037.045700 0.2481972761E-01 after 72 steps, step: 0.77075E-02 mylbfgs> Energy and RMS force= -1037.046711 0.6849981539E-01 after 73 steps, step: 0.21510E-01 mylbfgs> Energy and RMS force= -1037.048301 0.2460253613E-01 after 74 steps, step: 0.32649E-02 mylbfgs> Energy and RMS force= -1037.048794 0.2383799972E-01 after 75 steps, step: 0.22608E-02 mylbfgs> Energy and RMS force= -1037.050470 0.3641186133E-01 after 76 steps, step: 0.65234E-02 mylbfgs> Energy and RMS force= -1037.050425 0.9754045837E-01 after 77 steps, step: 0.17956E-01 mylbfgs> Energy and RMS force= -1037.052650 0.2866731557E-01 after 78 steps, step: 0.26778E-02 mylbfgs> Energy and RMS force= -1037.053276 0.2183524158E-01 after 79 steps, step: 0.61165E-02 mylbfgs> Energy and RMS force= -1037.054201 0.2635722923E-01 after 80 steps, step: 0.11150E-01 mylbfgs> Energy and RMS force= -1037.055511 0.2875028037E-01 after 81 steps, step: 0.10819E-01 energy increase: -1037.05551101779 to -1037.05404018555 decreasing step to 0.22452542E-02 mylbfgs> Energy and RMS force= -1037.055822 0.2782438145E-01 after 82 steps, step: 0.22453E-02 mylbfgs> Energy and RMS force= -1037.057350 0.2422735982E-01 after 83 steps, step: 0.13133E-01 mylbfgs> Energy and RMS force= -1037.058667 0.3447972406E-01 after 84 steps, step: 0.10609E-01 mylbfgs> Energy and RMS force= -1037.060392 0.3182879820E-01 after 85 steps, step: 0.18102E-01 mylbfgs> Energy and RMS force= -1037.061373 0.2452758802E-01 after 86 steps, step: 0.32629E-02 mylbfgs> Energy and RMS force= -1037.062265 0.2459714086E-01 after 87 steps, step: 0.33557E-02 mylbfgs> Energy and RMS force= -1037.062707 0.6503428550E-01 after 88 steps, step: 0.10417E-01 mylbfgs> Energy and RMS force= -1037.063935 0.2328348779E-01 after 89 steps, step: 0.56052E-02 mylbfgs> Energy and RMS force= -1037.064548 0.2018565731E-01 after 90 steps, step: 0.83185E-02 mylbfgs> Energy and RMS force= -1037.065281 0.2412794467E-01 after 91 steps, step: 0.11340E-01 mylbfgs> Energy and RMS force= -1037.066230 0.5720262610E-01 after 92 steps, step: 0.15947E-01 mylbfgs> Energy and RMS force= -1037.067463 0.2475071930E-01 after 93 steps, step: 0.10384E-01 mylbfgs> Energy and RMS force= -1037.068165 0.1919859702E-01 after 94 steps, step: 0.35366E-02 mylbfgs> Energy and RMS force= -1037.068993 0.2584028348E-01 after 95 steps, step: 0.45238E-02 mylbfgs> Energy and RMS force= -1037.069433 0.5863777906E-01 after 96 steps, step: 0.10107E-01 mylbfgs> Energy and RMS force= -1037.070370 0.2253209797E-01 after 97 steps, step: 0.37320E-02 mylbfgs> Energy and RMS force= -1037.070862 0.1788160632E-01 after 98 steps, step: 0.66019E-02 mylbfgs> Energy and RMS force= -1037.071297 0.1983104438E-01 after 99 steps, step: 0.79567E-02 mylbfgs> Energy and RMS force= -1037.072186 0.2321005278E-01 after 100 steps, step: 0.11247E-01 energy increase: -1037.07218558838 to -1037.07173948269 decreasing step to 0.23146056E-02 mylbfgs> Energy and RMS force= -1037.072439 0.2256426426E-01 after 101 steps, step: 0.23146E-02 mylbfgs> Energy and RMS force= -1037.073904 0.2365907529E-01 after 102 steps, step: 0.18944E-01 mylbfgs> Energy and RMS force= -1037.074390 0.6266190879E-01 after 103 steps, step: 0.14378E-01 mylbfgs> Energy and RMS force= -1037.075587 0.2381034151E-01 after 104 steps, step: 0.30242E-02 mylbfgs> Energy and RMS force= -1037.076189 0.1456697423E-01 after 105 steps, step: 0.33510E-02 mylbfgs> Energy and RMS force= -1037.076563 0.1578638188E-01 after 106 steps, step: 0.33955E-02 mylbfgs> Energy and RMS force= -1037.077156 0.4065129817E-01 after 107 steps, step: 0.93842E-02 mylbfgs> Energy and RMS force= -1037.077735 0.1903878455E-01 after 108 steps, step: 0.87382E-02 mylbfgs> Energy and RMS force= -1037.077967 0.1196538683E-01 after 109 steps, step: 0.18991E-02 mylbfgs> Energy and RMS force= -1037.078236 0.1353985025E-01 after 110 steps, step: 0.34319E-02 mylbfgs> Energy and RMS force= -1037.078504 0.2831941616E-01 after 111 steps, step: 0.59027E-02 mylbfgs> Energy and RMS force= -1037.078859 0.1776194224E-01 after 112 steps, step: 0.27369E-02 mylbfgs> Energy and RMS force= -1037.079366 0.1430312906E-01 after 113 steps, step: 0.59057E-02 mylbfgs> Energy and RMS force= -1037.079672 0.1584846821E-01 after 114 steps, step: 0.34504E-02 mylbfgs> Energy and RMS force= -1037.079967 0.4723321875E-01 after 115 steps, step: 0.14234E-01 mylbfgs> Energy and RMS force= -1037.080686 0.1583301960E-01 after 116 steps, step: 0.21393E-02 mylbfgs> Energy and RMS force= -1037.080890 0.1284495734E-01 after 117 steps, step: 0.15616E-02 mylbfgs> Energy and RMS force= -1037.081210 0.1766247610E-01 after 118 steps, step: 0.50137E-02 mylbfgs> Energy and RMS force= -1037.081450 0.3053948565E-01 after 119 steps, step: 0.84705E-02 mylbfgs> Energy and RMS force= -1037.081765 0.1532958790E-01 after 120 steps, step: 0.15978E-02 mylbfgs> Energy and RMS force= -1037.082083 0.1339257526E-01 after 121 steps, step: 0.43587E-02 mylbfgs> Energy and RMS force= -1037.082317 0.1486651678E-01 after 122 steps, step: 0.34249E-02 mylbfgs> Energy and RMS force= -1037.082830 0.3123993630E-01 after 123 steps, step: 0.10438E-01 mylbfgs> Energy and RMS force= -1037.083197 0.2345543974E-01 after 124 steps, step: 0.10455E-01 mylbfgs> Energy and RMS force= -1037.083471 0.1233537971E-01 after 125 steps, step: 0.20943E-02 mylbfgs> Energy and RMS force= -1037.083739 0.1380491363E-01 after 126 steps, step: 0.18066E-02 mylbfgs> Energy and RMS force= -1037.084067 0.1829128171E-01 after 127 steps, step: 0.41865E-02 mylbfgs> Energy and RMS force= -1037.084302 0.4049802902E-01 after 128 steps, step: 0.11018E-01 mylbfgs> Energy and RMS force= -1037.084801 0.1421312078E-01 after 129 steps, step: 0.48063E-02 mylbfgs> Energy and RMS force= -1037.084962 0.1091257003E-01 after 130 steps, step: 0.23237E-02 mylbfgs> Energy and RMS force= -1037.085169 0.1393462044E-01 after 131 steps, step: 0.41347E-02 mylbfgs> Energy and RMS force= -1037.085380 0.2360792710E-01 after 132 steps, step: 0.58938E-02 mylbfgs> Energy and RMS force= -1037.085623 0.1431042363E-01 after 133 steps, step: 0.30590E-02 mylbfgs> Energy and RMS force= -1037.085852 0.1096065772E-01 after 134 steps, step: 0.29206E-02 mylbfgs> Energy and RMS force= -1037.086053 0.1369403663E-01 after 135 steps, step: 0.28800E-02 mylbfgs> Energy and RMS force= -1037.086391 0.2338292740E-01 after 136 steps, step: 0.69627E-02 mylbfgs> Energy and RMS force= -1037.086753 0.2232401536E-01 after 137 steps, step: 0.81886E-02 mylbfgs> Energy and RMS force= -1037.087072 0.1508471956E-01 after 138 steps, step: 0.48189E-02 mylbfgs> Energy and RMS force= -1037.087373 0.1554562345E-01 after 139 steps, step: 0.65217E-02 mylbfgs> Energy and RMS force= -1037.087572 0.1640292353E-01 after 140 steps, step: 0.28340E-02 mylbfgs> Energy and RMS force= -1037.087934 0.1787458675E-01 after 141 steps, step: 0.56028E-02 mylbfgs> Energy and RMS force= -1037.088432 0.2395528066E-01 after 142 steps, step: 0.11023E-01 mylbfgs> Energy and RMS force= -1037.088725 0.2694330326E-01 after 143 steps, step: 0.12185E-01 mylbfgs> Energy and RMS force= -1037.089030 0.1307215490E-01 after 144 steps, step: 0.76128E-03 mylbfgs> Energy and RMS force= -1037.089244 0.1280882224E-01 after 145 steps, step: 0.13429E-02 mylbfgs> Energy and RMS force= -1037.089504 0.1575428065E-01 after 146 steps, step: 0.47579E-02 mylbfgs> Energy and RMS force= -1037.089612 0.3624720254E-01 after 147 steps, step: 0.10751E-01 mylbfgs> Energy and RMS force= -1037.089981 0.1177519127E-01 after 148 steps, step: 0.17287E-02 mylbfgs> Energy and RMS force= -1037.090115 0.9976219569E-02 after 149 steps, step: 0.19233E-02 mylbfgs> Energy and RMS force= -1037.090317 0.1301839399E-01 after 150 steps, step: 0.42089E-02 mylbfgs> Energy and RMS force= -1037.090602 0.2289771282E-01 after 151 steps, step: 0.72800E-02 mylbfgs> Energy and RMS force= -1037.090944 0.1623789052E-01 after 152 steps, step: 0.91991E-02 mylbfgs> Energy and RMS force= -1037.091203 0.1166528751E-01 after 153 steps, step: 0.34944E-02 mylbfgs> Energy and RMS force= -1037.091466 0.1676025345E-01 after 154 steps, step: 0.46281E-02 mylbfgs> Energy and RMS force= -1037.091669 0.1529806795E-01 after 155 steps, step: 0.31342E-02 mylbfgs> Energy and RMS force= -1037.091913 0.1437780821E-01 after 156 steps, step: 0.43070E-02 mylbfgs> Energy and RMS force= -1037.092204 0.2273381913E-01 after 157 steps, step: 0.10099E-01 mylbfgs> Energy and RMS force= -1037.092403 0.1809594891E-01 after 158 steps, step: 0.57925E-02 mylbfgs> Energy and RMS force= -1037.092546 0.1256534628E-01 after 159 steps, step: 0.50045E-03 mylbfgs> Energy and RMS force= -1037.092850 0.1301744576E-01 after 160 steps, step: 0.36532E-02 mylbfgs> Energy and RMS force= -1037.093070 0.1532656484E-01 after 161 steps, step: 0.51737E-02 mylbfgs> Energy and RMS force= -1037.093274 0.3156781149E-01 after 162 steps, step: 0.13030E-01 mylbfgs> Energy and RMS force= -1037.093609 0.1151325186E-01 after 163 steps, step: 0.44586E-02 mylbfgs> Energy and RMS force= -1037.093725 0.9775429716E-02 after 164 steps, step: 0.10422E-02 mylbfgs> Energy and RMS force= -1037.093923 0.1342374217E-01 after 165 steps, step: 0.35425E-02 mylbfgs> Energy and RMS force= -1037.094050 0.2779470448E-01 after 166 steps, step: 0.74074E-02 mylbfgs> Energy and RMS force= -1037.094267 0.1267713176E-01 after 167 steps, step: 0.15839E-02 mylbfgs> Energy and RMS force= -1037.094428 0.9627134746E-02 after 168 steps, step: 0.29966E-02 mylbfgs> Energy and RMS force= -1037.094546 0.1110939273E-01 after 169 steps, step: 0.32174E-02 mylbfgs> Energy and RMS force= -1037.094799 0.1175037746E-01 after 170 steps, step: 0.61785E-02 energy increase: -1037.09479852657 to -1037.09446047518 decreasing step to 0.12349422E-02 mylbfgs> Energy and RMS force= -1037.094857 0.1177946773E-01 after 171 steps, step: 0.12349E-02 mylbfgs> Energy and RMS force= -1037.095152 0.1078871943E-01 after 172 steps, step: 0.95093E-02 mylbfgs> Energy and RMS force= -1037.095275 0.2459493927E-01 after 173 steps, step: 0.70564E-02 mylbfgs> Energy and RMS force= -1037.095494 0.1010131430E-01 after 174 steps, step: 0.18888E-02 mylbfgs> Energy and RMS force= -1037.095626 0.7751882112E-02 after 175 steps, step: 0.14329E-02 mylbfgs> Energy and RMS force= -1037.095738 0.8960830177E-02 after 176 steps, step: 0.23332E-02 mylbfgs> Energy and RMS force= -1037.095723 0.3162799463E-01 after 177 steps, step: 0.74287E-02 mylbfgs> Energy and RMS force= -1037.095979 0.7225413109E-02 after 178 steps, step: 0.10094E-02 mylbfgs> Energy and RMS force= -1037.096020 0.5746695996E-02 after 179 steps, step: 0.69924E-03 mylbfgs> Energy and RMS force= -1037.096101 0.7866344674E-02 after 180 steps, step: 0.25344E-02 mylbfgs> Energy and RMS force= -1037.096156 0.1874656418E-01 after 181 steps, step: 0.44317E-02 mylbfgs> Energy and RMS force= -1037.096259 0.8361731589E-02 after 182 steps, step: 0.75536E-03 mylbfgs> Energy and RMS force= -1037.096337 0.6520074464E-02 after 183 steps, step: 0.14026E-02 mylbfgs> Energy and RMS force= -1037.096396 0.7155312678E-02 after 184 steps, step: 0.16099E-02 mylbfgs> Energy and RMS force= -1037.096531 0.8384622208E-02 after 185 steps, step: 0.36885E-02 energy increase: -1037.09653139417 to -1037.09626731020 decreasing step to 0.98578230E-03 mylbfgs> Energy and RMS force= -1037.096567 0.7810245414E-02 after 186 steps, step: 0.98578E-03 mylbfgs> Energy and RMS force= -1037.096722 0.7763514825E-02 after 187 steps, step: 0.61243E-02 mylbfgs> Energy and RMS force= -1037.096892 0.9302555188E-02 after 188 steps, step: 0.55498E-02 mylbfgs> Energy and RMS force= -1037.096991 0.2403924611E-01 after 189 steps, step: 0.11301E-01 mylbfgs> Energy and RMS force= -1037.097184 0.7663983867E-02 after 190 steps, step: 0.16516E-02 mylbfgs> Energy and RMS force= -1037.097238 0.6985704557E-02 after 191 steps, step: 0.99476E-03 mylbfgs> Energy and RMS force= -1037.097360 0.8610306507E-02 after 192 steps, step: 0.25510E-02 mylbfgs> Energy and RMS force= -1037.097334 0.3063903539E-01 after 193 steps, step: 0.73105E-02 mylbfgs> Energy and RMS force= -1037.097548 0.8441247175E-02 after 194 steps, step: 0.10682E-02 mylbfgs> Energy and RMS force= -1037.097605 0.6449979259E-02 after 195 steps, step: 0.23084E-02 mylbfgs> Energy and RMS force= -1037.097699 0.7632756503E-02 after 196 steps, step: 0.50063E-02 mylbfgs> Energy and RMS force= -1037.097829 0.9070569349E-02 after 197 steps, step: 0.49035E-02 mylbfgs> Energy and RMS force= -1037.097762 0.3073973561E-01 after 198 steps, step: 0.11349E-01 mylbfgs> Energy and RMS force= -1037.098016 0.6459665376E-02 after 199 steps, step: 0.41080E-02 mylbfgs> Energy and RMS force= -1037.098051 0.5595208135E-02 after 200 steps, step: 0.11433E-02 mylbfgs> Energy and RMS force= -1037.098142 0.8277558284E-02 after 201 steps, step: 0.12335E-02 mylbfgs> Energy and RMS force= -1037.098180 0.2036438149E-01 after 202 steps, step: 0.40039E-02 mylbfgs> Energy and RMS force= -1037.098289 0.7930955134E-02 after 203 steps, step: 0.19313E-02 mylbfgs> Energy and RMS force= -1037.098350 0.5961852758E-02 after 204 steps, step: 0.36371E-02 mylbfgs> Energy and RMS force= -1037.098403 0.6719061061E-02 after 205 steps, step: 0.38425E-02 mylbfgs> Energy and RMS force= -1037.098504 0.6958101289E-02 after 206 steps, step: 0.41522E-02 energy increase: -1037.09850432116 to -1037.09831609499 decreasing step to 0.80232639E-03 mylbfgs> Energy and RMS force= -1037.098526 0.7119002840E-02 after 207 steps, step: 0.80233E-03 mylbfgs> Energy and RMS force= -1037.098629 0.6327149588E-02 after 208 steps, step: 0.43173E-02 mylbfgs> Energy and RMS force= -1037.098727 0.6145441769E-02 after 209 steps, step: 0.41427E-02 mylbfgs> Energy and RMS force= -1037.098820 0.1130310315E-01 after 210 steps, step: 0.51493E-02 mylbfgs> Energy and RMS force= -1037.098891 0.7319586223E-02 after 211 steps, step: 0.11638E-02 mylbfgs> Energy and RMS force= -1037.098940 0.6714720439E-02 after 212 steps, step: 0.70161E-03 mylbfgs> Energy and RMS force= -1037.099054 0.1196555697E-01 after 213 steps, step: 0.25970E-02 mylbfgs> Energy and RMS force= -1037.099134 0.1376353309E-01 after 214 steps, step: 0.56355E-02 mylbfgs> Energy and RMS force= -1037.099200 0.7854608299E-02 after 215 steps, step: 0.26026E-02 mylbfgs> Energy and RMS force= -1037.099273 0.5556588168E-02 after 216 steps, step: 0.55940E-02 mylbfgs> Energy and RMS force= -1037.099329 0.6848173273E-02 after 217 steps, step: 0.32332E-02 mylbfgs> Energy and RMS force= -1037.099428 0.1408048525E-01 after 218 steps, step: 0.74199E-02 mylbfgs> Energy and RMS force= -1037.099523 0.7537795275E-02 after 219 steps, step: 0.23997E-02 mylbfgs> Energy and RMS force= -1037.099576 0.6229904383E-02 after 220 steps, step: 0.11411E-02 mylbfgs> Energy and RMS force= -1037.099651 0.8616144311E-02 after 221 steps, step: 0.13318E-02 mylbfgs> Energy and RMS force= -1037.099706 0.1291476079E-01 after 222 steps, step: 0.36837E-02 mylbfgs> Energy and RMS force= -1037.099770 0.7685534904E-02 after 223 steps, step: 0.27144E-02 mylbfgs> Energy and RMS force= -1037.099849 0.5868572564E-02 after 224 steps, step: 0.65237E-02 mylbfgs> Energy and RMS force= -1037.099893 0.6348942532E-02 after 225 steps, step: 0.26542E-02 mylbfgs> Energy and RMS force= -1037.099934 0.1569360398E-01 after 226 steps, step: 0.66619E-02 mylbfgs> Energy and RMS force= -1037.100014 0.5439771307E-02 after 227 steps, step: 0.11115E-02 mylbfgs> Energy and RMS force= -1037.100042 0.5168869389E-02 after 228 steps, step: 0.12006E-02 mylbfgs> Energy and RMS force= -1037.100107 0.7475788045E-02 after 229 steps, step: 0.10887E-02 mylbfgs> Energy and RMS force= -1037.100139 0.1855968348E-01 after 230 steps, step: 0.44752E-02 mylbfgs> Energy and RMS force= -1037.100224 0.7695294863E-02 after 231 steps, step: 0.19773E-02 mylbfgs> Energy and RMS force= -1037.100275 0.5608852709E-02 after 232 steps, step: 0.38932E-02 mylbfgs> Energy and RMS force= -1037.100322 0.6800997353E-02 after 233 steps, step: 0.42714E-02 mylbfgs> Energy and RMS force= -1037.100406 0.7255789336E-02 after 234 steps, step: 0.47060E-02 mylbfgs> Energy and RMS force= -1037.100500 0.1457069774E-01 after 235 steps, step: 0.73550E-02 mylbfgs> Energy and RMS force= -1037.100578 0.7513161985E-02 after 236 steps, step: 0.42873E-02 mylbfgs> Energy and RMS force= -1037.100618 0.4412526907E-02 after 237 steps, step: 0.23174E-02 mylbfgs> Energy and RMS force= -1037.100660 0.5511722716E-02 after 238 steps, step: 0.17921E-02 mylbfgs> Energy and RMS force= -1037.100699 0.1110370622E-01 after 239 steps, step: 0.17318E-02 mylbfgs> Energy and RMS force= -1037.100752 0.7018248282E-02 after 240 steps, step: 0.26730E-02 mylbfgs> Energy and RMS force= -1037.100818 0.4734073398E-02 after 241 steps, step: 0.67574E-02 mylbfgs> Energy and RMS force= -1037.100850 0.5119595520E-02 after 242 steps, step: 0.33262E-02 mylbfgs> Energy and RMS force= -1037.100892 0.1004161984E-01 after 243 steps, step: 0.53561E-02 mylbfgs> Energy and RMS force= -1037.100936 0.5426823720E-02 after 244 steps, step: 0.61991E-03 mylbfgs> Energy and RMS force= -1037.100964 0.4799800461E-02 after 245 steps, step: 0.14719E-02 mylbfgs> Energy and RMS force= -1037.101006 0.6271217875E-02 after 246 steps, step: 0.15924E-02 mylbfgs> Energy and RMS force= -1037.101044 0.1289720035E-01 after 247 steps, step: 0.29792E-02 mylbfgs> Energy and RMS force= -1037.101098 0.6638117561E-02 after 248 steps, step: 0.25035E-02 mylbfgs> Energy and RMS force= -1037.101138 0.4478900904E-02 after 249 steps, step: 0.45055E-02 mylbfgs> Energy and RMS force= -1037.101164 0.4747672645E-02 after 250 steps, step: 0.31628E-02 mylbfgs> Energy and RMS force= -1037.101217 0.6155490880E-02 after 251 steps, step: 0.41371E-02 mylbfgs> Energy and RMS force= -1037.101237 0.1333823426E-01 after 252 steps, step: 0.61885E-02 mylbfgs> Energy and RMS force= -1037.101296 0.4587254098E-02 after 253 steps, step: 0.18581E-02 mylbfgs> Energy and RMS force= -1037.101319 0.4034428082E-02 after 254 steps, step: 0.18783E-02 mylbfgs> Energy and RMS force= -1037.101350 0.4915711589E-02 after 255 steps, step: 0.10694E-02 mylbfgs> Energy and RMS force= -1037.101397 0.7362386516E-02 after 256 steps, step: 0.23004E-02 mylbfgs> Energy and RMS force= -1037.101444 0.6591824252E-02 after 257 steps, step: 0.51890E-02 mylbfgs> Energy and RMS force= -1037.101482 0.4392918601E-02 after 258 steps, step: 0.33015E-02 mylbfgs> Energy and RMS force= -1037.101522 0.5317575613E-02 after 259 steps, step: 0.44465E-02 mylbfgs> Energy and RMS force= -1037.101548 0.6213245455E-02 after 260 steps, step: 0.18796E-02 mylbfgs> Energy and RMS force= -1037.101583 0.4901079689E-02 after 261 steps, step: 0.13358E-02 mylbfgs> Energy and RMS force= -1037.101632 0.6105905941E-02 after 262 steps, step: 0.22450E-02 mylbfgs> Energy and RMS force= -1037.101650 0.8515405651E-02 after 263 steps, step: 0.25809E-02 mylbfgs> Energy and RMS force= -1037.101675 0.3936177867E-02 after 264 steps, step: 0.34904E-03 mylbfgs> Energy and RMS force= -1037.101692 0.3183674100E-02 after 265 steps, step: 0.10875E-02 mylbfgs> Energy and RMS force= -1037.101711 0.3962497464E-02 after 266 steps, step: 0.19671E-02 mylbfgs> Energy and RMS force= -1037.101744 0.5176316327E-02 after 267 steps, step: 0.26141E-02 mylbfgs> Energy and RMS force= -1037.101764 0.9779591284E-02 after 268 steps, step: 0.54039E-02 mylbfgs> Energy and RMS force= -1037.101803 0.3664059458E-02 after 269 steps, step: 0.66205E-03 mylbfgs> Energy and RMS force= -1037.101821 0.3589136611E-02 after 270 steps, step: 0.88714E-03 mylbfgs> Energy and RMS force= -1037.101844 0.4388143839E-02 after 271 steps, step: 0.88380E-03 mylbfgs> Energy and RMS force= -1037.101859 0.1062065150E-01 after 272 steps, step: 0.26720E-02 mylbfgs> Energy and RMS force= -1037.101894 0.4031906648E-02 after 273 steps, step: 0.13332E-02 mylbfgs> Energy and RMS force= -1037.101911 0.3104123813E-02 after 274 steps, step: 0.16942E-02 mylbfgs> Energy and RMS force= -1037.101928 0.3763798231E-02 after 275 steps, step: 0.21519E-02 mylbfgs> Energy and RMS force= -1037.101956 0.4274880142E-02 after 276 steps, step: 0.23367E-02 mylbfgs> Energy and RMS force= -1037.101919 0.1817376700E-01 after 277 steps, step: 0.51313E-02 mylbfgs> Energy and RMS force= -1037.102001 0.3430692474E-02 after 278 steps, step: 0.16420E-02 mylbfgs> Energy and RMS force= -1037.102010 0.2608834804E-02 after 279 steps, step: 0.61360E-03 mylbfgs> Energy and RMS force= -1037.102031 0.3289232641E-02 after 280 steps, step: 0.90518E-03 mylbfgs> Energy and RMS force= -1037.102054 0.4060668934E-02 after 281 steps, step: 0.16456E-02 mylbfgs> Energy and RMS force= -1037.102044 0.1331621810E-01 after 282 steps, step: 0.49022E-02 mylbfgs> Energy and RMS force= -1037.102095 0.3038965590E-02 after 283 steps, step: 0.63841E-03 mylbfgs> Energy and RMS force= -1037.102103 0.2630640324E-02 after 284 steps, step: 0.61009E-03 mylbfgs> Energy and RMS force= -1037.102124 0.3601571254E-02 after 285 steps, step: 0.17726E-02 mylbfgs> Energy and RMS force= -1037.102151 0.5143385619E-02 after 286 steps, step: 0.22467E-02 mylbfgs> Energy and RMS force= -1037.102170 0.7920154923E-02 after 287 steps, step: 0.43664E-02 mylbfgs> Energy and RMS force= -1037.102197 0.3148455918E-02 after 288 steps, step: 0.67991E-03 mylbfgs> Energy and RMS force= -1037.102211 0.2991175241E-02 after 289 steps, step: 0.66042E-03 mylbfgs> Energy and RMS force= -1037.102224 0.3534624751E-02 after 290 steps, step: 0.84054E-03 mylbfgs> Energy and RMS force= -1037.102239 0.7942063352E-02 after 291 steps, step: 0.24910E-02 mylbfgs> Energy and RMS force= -1037.102262 0.3358311031E-02 after 292 steps, step: 0.14362E-02 mylbfgs> Energy and RMS force= -1037.102276 0.2852454540E-02 after 293 steps, step: 0.15530E-02 mylbfgs> Energy and RMS force= -1037.102291 0.3673872029E-02 after 294 steps, step: 0.17997E-02 mylbfgs> Energy and RMS force= -1037.102312 0.5661824385E-02 after 295 steps, step: 0.23041E-02 mylbfgs> Energy and RMS force= -1037.102334 0.3770765871E-02 after 296 steps, step: 0.24633E-02 mylbfgs> Energy and RMS force= -1037.102351 0.2787589177E-02 after 297 steps, step: 0.66701E-03 mylbfgs> Energy and RMS force= -1037.102374 0.4312590366E-02 after 298 steps, step: 0.13181E-02 mylbfgs> Energy and RMS force= -1037.102384 0.6432874709E-02 after 299 steps, step: 0.15697E-02 mylbfgs> Energy and RMS force= -1037.102398 0.3506904078E-02 after 300 steps, step: 0.74677E-03 mylbfgs> Energy and RMS force= -1037.102413 0.2657959324E-02 after 301 steps, step: 0.21123E-02 mylbfgs> Energy and RMS force= -1037.102422 0.3185371581E-02 after 302 steps, step: 0.11861E-02 mylbfgs> Energy and RMS force= -1037.102447 0.3793534337E-02 after 303 steps, step: 0.26649E-02 mylbfgs> Energy and RMS force= -1037.102422 0.1539808842E-01 after 304 steps, step: 0.45958E-02 mylbfgs> Energy and RMS force= -1037.102481 0.3434593316E-02 after 305 steps, step: 0.12862E-02 mylbfgs> Energy and RMS force= -1037.102490 0.2300496959E-02 after 306 steps, step: 0.47616E-03 mylbfgs> Energy and RMS force= -1037.102508 0.3083710600E-02 after 307 steps, step: 0.96052E-03 mylbfgs> Energy and RMS force= -1037.102526 0.3556961399E-02 after 308 steps, step: 0.16844E-02 mylbfgs> Energy and RMS force= -1037.102515 0.1229505694E-01 after 309 steps, step: 0.54584E-02 mylbfgs> Energy and RMS force= -1037.102559 0.2678754532E-02 after 310 steps, step: 0.76995E-03 mylbfgs> Energy and RMS force= -1037.102567 0.2371546843E-02 after 311 steps, step: 0.45311E-03 mylbfgs> Energy and RMS force= -1037.102584 0.3292805124E-02 after 312 steps, step: 0.16001E-02 mylbfgs> Energy and RMS force= -1037.102605 0.4779618685E-02 after 313 steps, step: 0.21230E-02 mylbfgs> Energy and RMS force= -1037.102622 0.5742178891E-02 after 314 steps, step: 0.38819E-02 mylbfgs> Energy and RMS force= -1037.102640 0.2581065997E-02 after 315 steps, step: 0.40937E-03 mylbfgs> Energy and RMS force= -1037.102652 0.3081929970E-02 after 316 steps, step: 0.51527E-03 mylbfgs> Energy and RMS force= -1037.102666 0.3568861837E-02 after 317 steps, step: 0.10800E-02 mylbfgs> Energy and RMS force= -1037.102682 0.8361655042E-02 after 318 steps, step: 0.35248E-02 mylbfgs> Energy and RMS force= -1037.102707 0.2958787884E-02 after 319 steps, step: 0.21494E-02 mylbfgs> Energy and RMS force= -1037.102717 0.2172156614E-02 after 320 steps, step: 0.74675E-03 mylbfgs> Energy and RMS force= -1037.102728 0.2976687220E-02 after 321 steps, step: 0.13690E-02 mylbfgs> Energy and RMS force= -1037.102738 0.5104261451E-02 after 322 steps, step: 0.17202E-02 mylbfgs> Energy and RMS force= -1037.102750 0.3175683442E-02 after 323 steps, step: 0.80565E-03 mylbfgs> Energy and RMS force= -1037.102767 0.2433281216E-02 after 324 steps, step: 0.14016E-02 mylbfgs> Energy and RMS force= -1037.102776 0.3122424785E-02 after 325 steps, step: 0.98302E-03 mylbfgs> Energy and RMS force= -1037.102791 0.4274403195E-02 after 326 steps, step: 0.24933E-02 mylbfgs> Energy and RMS force= -1037.102805 0.3535923681E-02 after 327 steps, step: 0.16058E-02 mylbfgs> Energy and RMS force= -1037.102815 0.2563363586E-02 after 328 steps, step: 0.86546E-03 mylbfgs> Energy and RMS force= -1037.102825 0.2618118697E-02 after 329 steps, step: 0.92950E-03 mylbfgs> Energy and RMS force= -1037.102835 0.2971234259E-02 after 330 steps, step: 0.10759E-02 mylbfgs> Energy and RMS force= -1037.102846 0.2698719870E-02 after 331 steps, step: 0.15240E-02 mylbfgs> Energy and RMS force= -1037.102857 0.2947739896E-02 after 332 steps, step: 0.14240E-02 mylbfgs> Energy and RMS force= -1037.102868 0.2827409050E-02 after 333 steps, step: 0.10689E-02 mylbfgs> Energy and RMS force= -1037.102882 0.3785077902E-02 after 334 steps, step: 0.19121E-02 mylbfgs> Energy and RMS force= -1037.102894 0.4071676872E-02 after 335 steps, step: 0.18519E-02 mylbfgs> Energy and RMS force= -1037.102904 0.2561824297E-02 after 336 steps, step: 0.66173E-03 mylbfgs> Energy and RMS force= -1037.102915 0.2646743205E-02 after 337 steps, step: 0.11008E-02 mylbfgs> Energy and RMS force= -1037.102924 0.2951245622E-02 after 338 steps, step: 0.10936E-02 mylbfgs> Energy and RMS force= -1037.102937 0.4885892634E-02 after 339 steps, step: 0.30106E-02 mylbfgs> Energy and RMS force= -1037.102949 0.2780002403E-02 after 340 steps, step: 0.10582E-02 mylbfgs> Energy and RMS force= -1037.102957 0.2576741916E-02 after 341 steps, step: 0.29528E-03 mylbfgs> Energy and RMS force= -1037.102972 0.2984342795E-02 after 342 steps, step: 0.12272E-02 mylbfgs> Energy and RMS force= -1037.102982 0.5864759791E-02 after 343 steps, step: 0.25021E-02 mylbfgs> Energy and RMS force= -1037.102997 0.3004400660E-02 after 344 steps, step: 0.12738E-02 mylbfgs> Energy and RMS force= -1037.103010 0.2302173934E-02 after 345 steps, step: 0.18124E-02 mylbfgs> Energy and RMS force= -1037.103018 0.2549776310E-02 after 346 steps, step: 0.13601E-02 mylbfgs> Energy and RMS force= -1037.103030 0.4523132902E-02 after 347 steps, step: 0.23586E-02 mylbfgs> Energy and RMS force= -1037.103044 0.2412539835E-02 after 348 steps, step: 0.17550E-02 mylbfgs> Energy and RMS force= -1037.103053 0.2212198155E-02 after 349 steps, step: 0.47427E-03 mylbfgs> Energy and RMS force= -1037.103067 0.3466584768E-02 after 350 steps, step: 0.12420E-02 mylbfgs> Energy and RMS force= -1037.103079 0.5274973619E-02 after 351 steps, step: 0.21775E-02 mylbfgs> Energy and RMS force= -1037.103092 0.3328334453E-02 after 352 steps, step: 0.11666E-02 mylbfgs> Energy and RMS force= -1037.103114 0.2923198931E-02 after 353 steps, step: 0.35269E-02 mylbfgs> Energy and RMS force= -1037.103126 0.3178886257E-02 after 354 steps, step: 0.17433E-02 mylbfgs> Energy and RMS force= -1037.103135 0.8144385920E-02 after 355 steps, step: 0.54366E-02 mylbfgs> Energy and RMS force= -1037.103158 0.2445570945E-02 after 356 steps, step: 0.24564E-03 mylbfgs> Energy and RMS force= -1037.103165 0.2136693776E-02 after 357 steps, step: 0.54762E-03 mylbfgs> Energy and RMS force= -1037.103177 0.2532422316E-02 after 358 steps, step: 0.64678E-03 mylbfgs> Energy and RMS force= -1037.103187 0.5522879564E-02 after 359 steps, step: 0.25836E-02 mylbfgs> Energy and RMS force= -1037.103200 0.2674558500E-02 after 360 steps, step: 0.16603E-02 mylbfgs> Energy and RMS force= -1037.103209 0.2042676814E-02 after 361 steps, step: 0.19312E-02 mylbfgs> Energy and RMS force= -1037.103218 0.2646050724E-02 after 362 steps, step: 0.18730E-02 mylbfgs> Energy and RMS force= -1037.103233 0.3972613691E-02 after 363 steps, step: 0.27130E-02 mylbfgs> Energy and RMS force= -1037.103249 0.4456935057E-02 after 364 steps, step: 0.39030E-02 mylbfgs> Energy and RMS force= -1037.103263 0.2432460467E-02 after 365 steps, step: 0.43716E-03 mylbfgs> Energy and RMS force= -1037.103274 0.2617563118E-02 after 366 steps, step: 0.57952E-03 mylbfgs> Energy and RMS force= -1037.103285 0.3041194252E-02 after 367 steps, step: 0.88214E-03 mylbfgs> Energy and RMS force= -1037.103298 0.6386431927E-02 after 368 steps, step: 0.40995E-02 mylbfgs> Energy and RMS force= -1037.103316 0.2600974657E-02 after 369 steps, step: 0.17531E-02 mylbfgs> Energy and RMS force= -1037.103324 0.2424301063E-02 after 370 steps, step: 0.15361E-02 mylbfgs> Energy and RMS force= -1037.103336 0.2932561099E-02 after 371 steps, step: 0.23867E-02 mylbfgs> Energy and RMS force= -1037.103353 0.5175845405E-02 after 372 steps, step: 0.32201E-02 mylbfgs> Energy and RMS force= -1037.103370 0.3003773420E-02 after 373 steps, step: 0.27334E-02 mylbfgs> Energy and RMS force= -1037.103382 0.2300912236E-02 after 374 steps, step: 0.80009E-03 mylbfgs> Energy and RMS force= -1037.103394 0.3071628634E-02 after 375 steps, step: 0.80075E-03 mylbfgs> Energy and RMS force= -1037.103406 0.3730889554E-02 after 376 steps, step: 0.16567E-02 mylbfgs> Energy and RMS force= -1037.103422 0.3095982243E-02 after 377 steps, step: 0.28743E-02 mylbfgs> Energy and RMS force= -1037.103434 0.4391653625E-02 after 378 steps, step: 0.40677E-02 mylbfgs> Energy and RMS force= -1037.103445 0.2634179771E-02 after 379 steps, step: 0.10744E-02 mylbfgs> Energy and RMS force= -1037.103455 0.2746485737E-02 after 380 steps, step: 0.91047E-03 mylbfgs> Energy and RMS force= -1037.103472 0.3332263979E-02 after 381 steps, step: 0.19494E-02 mylbfgs> Energy and RMS force= -1037.103480 0.7150409226E-02 after 382 steps, step: 0.36030E-02 mylbfgs> Energy and RMS force= -1037.103499 0.2808195775E-02 after 383 steps, step: 0.99634E-03 mylbfgs> Energy and RMS force= -1037.103507 0.2057757935E-02 after 384 steps, step: 0.91414E-03 mylbfgs> Energy and RMS force= -1037.103517 0.2629962996E-02 after 385 steps, step: 0.16561E-02 mylbfgs> Energy and RMS force= -1037.103531 0.3142117595E-02 after 386 steps, step: 0.25410E-02 mylbfgs> Energy and RMS force= -1037.103532 0.7915749138E-02 after 387 steps, step: 0.55348E-02 mylbfgs> Energy and RMS force= -1037.103554 0.2121343449E-02 after 388 steps, step: 0.79452E-03 mylbfgs> Energy and RMS force= -1037.103560 0.1842535676E-02 after 389 steps, step: 0.21961E-03 mylbfgs> Energy and RMS force= -1037.103569 0.2375228063E-02 after 390 steps, step: 0.79119E-03 mylbfgs> Energy and RMS force= -1037.103580 0.3836068544E-02 after 391 steps, step: 0.19406E-02 mylbfgs> Energy and RMS force= -1037.103593 0.2668849634E-02 after 392 steps, step: 0.31105E-02 mylbfgs> Energy and RMS force= -1037.103603 0.2031937429E-02 after 393 steps, step: 0.16706E-02 mylbfgs> Energy and RMS force= -1037.103615 0.3129117591E-02 after 394 steps, step: 0.26254E-02 mylbfgs> Energy and RMS force= -1037.103624 0.3201036702E-02 after 395 steps, step: 0.14222E-02 mylbfgs> Energy and RMS force= -1037.103634 0.2829103823E-02 after 396 steps, step: 0.12022E-02 mylbfgs> Energy and RMS force= -1037.103650 0.4689405106E-02 after 397 steps, step: 0.32007E-02 mylbfgs> Energy and RMS force= -1037.103662 0.3260966588E-02 after 398 steps, step: 0.15659E-02 mylbfgs> Energy and RMS force= -1037.103670 0.2658033141E-02 after 399 steps, step: 0.48458E-03 mylbfgs> Energy and RMS force= -1037.103687 0.2998697767E-02 after 400 steps, step: 0.30466E-02 mylbfgs> Energy and RMS force= -1037.103693 0.4787059560E-02 after 401 steps, step: 0.25966E-02 mylbfgs> Energy and RMS force= -1037.103701 0.2608304830E-02 after 402 steps, step: 0.29766E-03 mylbfgs> Energy and RMS force= -1037.103711 0.2049927926E-02 after 403 steps, step: 0.13305E-02 mylbfgs> Energy and RMS force= -1037.103720 0.2674332174E-02 after 404 steps, step: 0.16742E-02 mylbfgs> Energy and RMS force= -1037.103736 0.2868846196E-02 after 405 steps, step: 0.27621E-02 mylbfgs> Energy and RMS force= -1037.103722 0.1243563972E-01 after 406 steps, step: 0.61754E-02 mylbfgs> Energy and RMS force= -1037.103766 0.2727624229E-02 after 407 steps, step: 0.32367E-03 mylbfgs> Energy and RMS force= -1037.103773 0.1609688160E-02 after 408 steps, step: 0.23293E-03 mylbfgs> Energy and RMS force= -1037.103783 0.1973436506E-02 after 409 steps, step: 0.15991E-02 mylbfgs> Energy and RMS force= -1037.103792 0.3342363179E-02 after 410 steps, step: 0.21369E-02 mylbfgs> Energy and RMS force= -1037.103805 0.2100944085E-02 after 411 steps, step: 0.27523E-02 mylbfgs> Energy and RMS force= -1037.103817 0.2193159528E-02 after 412 steps, step: 0.19205E-02 mylbfgs> Energy and RMS force= -1037.103822 0.5362348497E-02 after 413 steps, step: 0.34856E-02 mylbfgs> Energy and RMS force= -1037.103834 0.2101618781E-02 after 414 steps, step: 0.24511E-03 mylbfgs> Energy and RMS force= -1037.103840 0.1908773585E-02 after 415 steps, step: 0.17917E-03 mylbfgs> Energy and RMS force= -1037.103850 0.2295627986E-02 after 416 steps, step: 0.13198E-02 mylbfgs> Energy and RMS force= -1037.103860 0.3637960430E-02 after 417 steps, step: 0.25377E-02 mylbfgs> Energy and RMS force= -1037.103872 0.2317793478E-02 after 418 steps, step: 0.33320E-02 mylbfgs> Energy and RMS force= -1037.103881 0.2014915556E-02 after 419 steps, step: 0.16078E-02 mylbfgs> Energy and RMS force= -1037.103891 0.2751881352E-02 after 420 steps, step: 0.20574E-02 mylbfgs> Energy and RMS force= -1037.103899 0.2835963000E-02 after 421 steps, step: 0.10837E-02 mylbfgs> Energy and RMS force= -1037.103908 0.2348995632E-02 after 422 steps, step: 0.10573E-02 mylbfgs> Energy and RMS force= -1037.103920 0.2918788837E-02 after 423 steps, step: 0.21665E-02 mylbfgs> Energy and RMS force= -1037.103927 0.3350449337E-02 after 424 steps, step: 0.21300E-02 mylbfgs> Energy and RMS force= -1037.103935 0.2349263962E-02 after 425 steps, step: 0.11269E-02 mylbfgs> Energy and RMS force= -1037.103947 0.2092355233E-02 after 426 steps, step: 0.25196E-02 mylbfgs> Energy and RMS force= -1037.103954 0.2610137498E-02 after 427 steps, step: 0.15359E-02 mylbfgs> Energy and RMS force= -1037.103964 0.2452965380E-02 after 428 steps, step: 0.26340E-02 mylbfgs> Energy and RMS force= -1037.103972 0.2927311569E-02 after 429 steps, step: 0.13684E-02 mylbfgs> Energy and RMS force= -1037.103979 0.2000660744E-02 after 430 steps, step: 0.57798E-03 mylbfgs> Energy and RMS force= -1037.103986 0.1996137306E-02 after 431 steps, step: 0.75971E-03 mylbfgs> Energy and RMS force= -1037.103993 0.2594864968E-02 after 432 steps, step: 0.14897E-02 mylbfgs> Energy and RMS force= -1037.104002 0.2340169340E-02 after 433 steps, step: 0.25224E-02 mylbfgs> Energy and RMS force= -1037.104010 0.2400142478E-02 after 434 steps, step: 0.22499E-02 mylbfgs> Energy and RMS force= -1037.104018 0.2262122027E-02 after 435 steps, step: 0.18371E-02 mylbfgs> Energy and RMS force= -1037.104027 0.2345577441E-02 after 436 steps, step: 0.12442E-02 mylbfgs> Energy and RMS force= -1037.104035 0.2975246880E-02 after 437 steps, step: 0.17188E-02 mylbfgs> Energy and RMS force= -1037.104042 0.1944065166E-02 after 438 steps, step: 0.69450E-03 mylbfgs> Energy and RMS force= -1037.104048 0.1945394211E-02 after 439 steps, step: 0.82021E-03 mylbfgs> Energy and RMS force= -1037.104055 0.2439715091E-02 after 440 steps, step: 0.19528E-02 mylbfgs> Energy and RMS force= -1037.104063 0.3668737176E-02 after 441 steps, step: 0.31066E-02 mylbfgs> Energy and RMS force= -1037.104070 0.1922120175E-02 after 442 steps, step: 0.81523E-03 mylbfgs> Energy and RMS force= -1037.104076 0.1820610223E-02 after 443 steps, step: 0.73331E-03 mylbfgs> Energy and RMS force= -1037.104082 0.2221886122E-02 after 444 steps, step: 0.96337E-03 mylbfgs> Energy and RMS force= -1037.104090 0.4836284288E-02 after 445 steps, step: 0.29935E-02 mylbfgs> Energy and RMS force= -1037.104102 0.2262486638E-02 after 446 steps, step: 0.13927E-02 mylbfgs> Energy and RMS force= -1037.104109 0.1836294688E-02 after 447 steps, step: 0.10940E-02 mylbfgs> Energy and RMS force= -1037.104116 0.2051846502E-02 after 448 steps, step: 0.16652E-02 mylbfgs> Energy and RMS force= -1037.104120 0.4494722959E-02 after 449 steps, step: 0.25863E-02 mylbfgs> Energy and RMS force= -1037.104127 0.1889604779E-02 after 450 steps, step: 0.55004E-03 mylbfgs> Energy and RMS force= -1037.104132 0.1478946068E-02 after 451 steps, step: 0.59660E-03 mylbfgs> Energy and RMS force= -1037.104137 0.1746484860E-02 after 452 steps, step: 0.83719E-03 mylbfgs> Energy and RMS force= -1037.104144 0.1867072389E-02 after 453 steps, step: 0.14917E-02 mylbfgs> Energy and RMS force= -1037.104133 0.8646058343E-02 after 454 steps, step: 0.37744E-02 mylbfgs> Energy and RMS force= -1037.104155 0.1601479913E-02 after 455 steps, step: 0.89908E-03 mylbfgs> Energy and RMS force= -1037.104157 0.1293149462E-02 after 456 steps, step: 0.12437E-03 mylbfgs> Energy and RMS force= -1037.104165 0.1756378569E-02 after 457 steps, step: 0.12450E-02 mylbfgs> Energy and RMS force= -1037.104173 0.2380378488E-02 after 458 steps, step: 0.17737E-02 mylbfgs> Energy and RMS force= -1037.104179 0.4623376067E-02 after 459 steps, step: 0.47931E-02 mylbfgs> Energy and RMS force= -1037.104190 0.1805661550E-02 after 460 steps, step: 0.30144E-03 mylbfgs> Energy and RMS force= -1037.104196 0.1845981615E-02 after 461 steps, step: 0.37540E-03 mylbfgs> Energy and RMS force= -1037.104203 0.2240788878E-02 after 462 steps, step: 0.13008E-02 mylbfgs> Energy and RMS force= -1037.104205 0.6016728897E-02 after 463 steps, step: 0.30662E-02 mylbfgs> Energy and RMS force= -1037.104217 0.2055722648E-02 after 464 steps, step: 0.72895E-03 mylbfgs> Energy and RMS force= -1037.104222 0.1504562192E-02 after 465 steps, step: 0.82269E-03 mylbfgs> Energy and RMS force= -1037.104228 0.2018994129E-02 after 466 steps, step: 0.15936E-02 mylbfgs> Energy and RMS force= -1037.104237 0.2277169812E-02 after 467 steps, step: 0.21250E-02 mylbfgs> Energy and RMS force= -1037.104228 0.8794948806E-02 after 468 steps, step: 0.49603E-02 mylbfgs> Energy and RMS force= -1037.104251 0.1804276827E-02 after 469 steps, step: 0.93366E-03 mylbfgs> Energy and RMS force= -1037.104254 0.1370088617E-02 after 470 steps, step: 0.15211E-03 mylbfgs> Energy and RMS force= -1037.104261 0.1873572582E-02 after 471 steps, step: 0.90249E-03 mylbfgs> Energy and RMS force= -1037.104269 0.2351772564E-02 after 472 steps, step: 0.17634E-02 mylbfgs> Energy and RMS force= -1037.104272 0.5188211653E-02 after 473 steps, step: 0.47235E-02 mylbfgs> Energy and RMS force= -1037.104283 0.1595326677E-02 after 474 steps, step: 0.19284E-03 mylbfgs> Energy and RMS force= -1037.104287 0.1559275956E-02 after 475 steps, step: 0.35415E-03 mylbfgs> Energy and RMS force= -1037.104293 0.2008741985E-02 after 476 steps, step: 0.12284E-02 mylbfgs> Energy and RMS force= -1037.104300 0.3516704270E-02 after 477 steps, step: 0.22185E-02 mylbfgs> Energy and RMS force= -1037.104308 0.1876724908E-02 after 478 steps, step: 0.23402E-02 mylbfgs> Energy and RMS force= -1037.104312 0.1388064038E-02 after 479 steps, step: 0.66108E-03 mylbfgs> Energy and RMS force= -1037.104318 0.2045282128E-02 after 480 steps, step: 0.11635E-02 mylbfgs> Energy and RMS force= -1037.104322 0.2806380214E-02 after 481 steps, step: 0.13871E-02 mylbfgs> Energy and RMS force= -1037.104327 0.1973231397E-02 after 482 steps, step: 0.93213E-03 mylbfgs> Energy and RMS force= -1037.104335 0.1872175495E-02 after 483 steps, step: 0.20557E-02 mylbfgs> Energy and RMS force= -1037.104340 0.2460557545E-02 after 484 steps, step: 0.12619E-02 mylbfgs> Energy and RMS force= -1037.104346 0.2478611600E-02 after 485 steps, step: 0.14083E-02 mylbfgs> Energy and RMS force= -1037.104351 0.6755174136E-02 after 486 steps, step: 0.48270E-02 mylbfgs> Energy and RMS force= -1037.104366 0.1655929814E-02 after 487 steps, step: 0.78363E-03 mylbfgs> Energy and RMS force= -1037.104369 0.1314241577E-02 after 488 steps, step: 0.29829E-03 mylbfgs> Energy and RMS force= -1037.104375 0.1708620025E-02 after 489 steps, step: 0.80343E-03 mylbfgs> Energy and RMS force= -1037.104379 0.3988691915E-02 after 490 steps, step: 0.24036E-02 mylbfgs> Energy and RMS force= -1037.104386 0.2036051879E-02 after 491 steps, step: 0.10557E-02 mylbfgs> Energy and RMS force= -1037.104392 0.1549465570E-02 after 492 steps, step: 0.19111E-02 mylbfgs> Energy and RMS force= -1037.104397 0.1925402423E-02 after 493 steps, step: 0.16465E-02 mylbfgs> Energy and RMS force= -1037.104406 0.2775917179E-02 after 494 steps, step: 0.24163E-02 mylbfgs> Energy and RMS force= -1037.104411 0.2912960768E-02 after 495 steps, step: 0.32844E-02 mylbfgs> Energy and RMS force= -1037.104417 0.1344052674E-02 after 496 steps, step: 0.63617E-03 mylbfgs> Energy and RMS force= -1037.104420 0.1560797542E-02 after 497 steps, step: 0.44402E-03 mylbfgs> Energy and RMS force= -1037.104425 0.1956208260E-02 after 498 steps, step: 0.77547E-03 mylbfgs> Energy and RMS force= -1037.104427 0.4828701409E-02 after 499 steps, step: 0.26782E-02 mylbfgs> Energy and RMS force= -1037.104435 0.1493761774E-02 after 500 steps, step: 0.10132E-02 mylbfgs> Energy and RMS force= -1037.104438 0.1253243291E-02 after 501 steps, step: 0.93659E-03 mylbfgs> Energy and RMS force= -1037.104442 0.1734193169E-02 after 502 steps, step: 0.16640E-02 mylbfgs> Energy and RMS force= -1037.104449 0.2187859146E-02 after 503 steps, step: 0.21424E-02 mylbfgs> Energy and RMS force= -1037.104449 0.5806085066E-02 after 504 steps, step: 0.41116E-02 mylbfgs> Energy and RMS force= -1037.104461 0.1663173357E-02 after 505 steps, step: 0.63929E-03 mylbfgs> Energy and RMS force= -1037.104464 0.1231145714E-02 after 506 steps, step: 0.52591E-03 mylbfgs> Energy and RMS force= -1037.104468 0.1620523141E-02 after 507 steps, step: 0.30907E-03 mylbfgs> Energy and RMS force= -1037.104473 0.2279076793E-02 after 508 steps, step: 0.11497E-02 mylbfgs> Energy and RMS force= -1037.104481 0.2853570497E-02 after 509 steps, step: 0.31606E-02 mylbfgs> Energy and RMS force= -1037.104488 0.1927644109E-02 after 510 steps, step: 0.22572E-02 mylbfgs> Energy and RMS force= -1037.104495 0.1910834029E-02 after 511 steps, step: 0.23990E-02 mylbfgs> Energy and RMS force= -1037.104500 0.2501342776E-02 after 512 steps, step: 0.19777E-02 mylbfgs> Energy and RMS force= -1037.104507 0.2234370520E-02 after 513 steps, step: 0.19376E-02 mylbfgs> Energy and RMS force= -1037.104514 0.1872066033E-02 after 514 steps, step: 0.13461E-02 mylbfgs> Energy and RMS force= -1037.104520 0.2233681500E-02 after 515 steps, step: 0.13025E-02 mylbfgs> Energy and RMS force= -1037.104525 0.1939796822E-02 after 516 steps, step: 0.60165E-03 mylbfgs> Energy and RMS force= -1037.104532 0.2022275641E-02 after 517 steps, step: 0.14782E-02 mylbfgs> Energy and RMS force= -1037.104538 0.3097378334E-02 after 518 steps, step: 0.29572E-02 mylbfgs> Energy and RMS force= -1037.104544 0.1777335470E-02 after 519 steps, step: 0.20281E-02 mylbfgs> Energy and RMS force= -1037.104548 0.1538892372E-02 after 520 steps, step: 0.84695E-03 mylbfgs> Energy and RMS force= -1037.104553 0.1877456032E-02 after 521 steps, step: 0.14584E-02 mylbfgs> Energy and RMS force= -1037.104558 0.3178816729E-02 after 522 steps, step: 0.17136E-02 mylbfgs> Energy and RMS force= -1037.104563 0.1789799920E-02 after 523 steps, step: 0.99558E-03 mylbfgs> Energy and RMS force= -1037.104568 0.1402148971E-02 after 524 steps, step: 0.87638E-03 mylbfgs> Energy and RMS force= -1037.104572 0.1750901610E-02 after 525 steps, step: 0.93607E-03 mylbfgs> Energy and RMS force= -1037.104578 0.2756474843E-02 after 526 steps, step: 0.22757E-02 mylbfgs> Energy and RMS force= -1037.104583 0.2059031669E-02 after 527 steps, step: 0.21076E-02 mylbfgs> Energy and RMS force= -1037.104587 0.1431361290E-02 after 528 steps, step: 0.81170E-03 mylbfgs> Energy and RMS force= -1037.104592 0.1736817953E-02 after 529 steps, step: 0.11221E-02 mylbfgs> Energy and RMS force= -1037.104597 0.2107313181E-02 after 530 steps, step: 0.10978E-02 mylbfgs> Energy and RMS force= -1037.104603 0.1910419369E-02 after 531 steps, step: 0.21104E-02 mylbfgs> Energy and RMS force= -1037.104607 0.2590375996E-02 after 532 steps, step: 0.19783E-02 mylbfgs> Energy and RMS force= -1037.104611 0.1508102898E-02 after 533 steps, step: 0.40876E-03 mylbfgs> Energy and RMS force= -1037.104614 0.1440898363E-02 after 534 steps, step: 0.52083E-03 mylbfgs> Energy and RMS force= -1037.104618 0.1652754249E-02 after 535 steps, step: 0.11989E-02 mylbfgs> Energy and RMS force= -1037.104620 0.3588704644E-02 after 536 steps, step: 0.22873E-02 mylbfgs> Energy and RMS force= -1037.104625 0.1374645585E-02 after 537 steps, step: 0.43793E-03 mylbfgs> Energy and RMS force= -1037.104628 0.1201174456E-02 after 538 steps, step: 0.36613E-03 mylbfgs> Energy and RMS force= -1037.104631 0.1649444738E-02 after 539 steps, step: 0.88036E-03 mylbfgs> Energy and RMS force= -1037.104637 0.2065625969E-02 after 540 steps, step: 0.16293E-02 mylbfgs> Energy and RMS force= -1037.104637 0.5311458376E-02 after 541 steps, step: 0.40473E-02 mylbfgs> Energy and RMS force= -1037.104647 0.1557848786E-02 after 542 steps, step: 0.25899E-03 mylbfgs> Energy and RMS force= -1037.104650 0.1258675279E-02 after 543 steps, step: 0.25935E-03 mylbfgs> Energy and RMS force= -1037.104654 0.1604429712E-02 after 544 steps, step: 0.10924E-02 mylbfgs> Energy and RMS force= -1037.104660 0.1783159236E-02 after 545 steps, step: 0.16987E-02 mylbfgs> Energy and RMS force= -1037.104654 0.6782720738E-02 after 546 steps, step: 0.44307E-02 mylbfgs> Energy and RMS force= -1037.104668 0.1371779849E-02 after 547 steps, step: 0.93532E-03 mylbfgs> Energy and RMS force= -1037.104670 0.1102559401E-02 after 548 steps, step: 0.10933E-03 mylbfgs> Energy and RMS force= -1037.104675 0.1570988445E-02 after 549 steps, step: 0.99808E-03 mylbfgs> Energy and RMS force= -1037.104680 0.2029913190E-02 after 550 steps, step: 0.16147E-02 mylbfgs> Energy and RMS force= -1037.104684 0.4039525159E-02 after 551 steps, step: 0.44596E-02 mylbfgs> Energy and RMS force= -1037.104691 0.1368623969E-02 after 552 steps, step: 0.16569E-03 mylbfgs> Energy and RMS force= -1037.104694 0.1327161915E-02 after 553 steps, step: 0.26808E-03 mylbfgs> Energy and RMS force= -1037.104698 0.1630324330E-02 after 554 steps, step: 0.98482E-03 mylbfgs> Energy and RMS force= -1037.104703 0.2981948319E-02 after 555 steps, step: 0.20313E-02 mylbfgs> Energy and RMS force= -1037.104709 0.1598664497E-02 after 556 steps, step: 0.21587E-02 mylbfgs> Energy and RMS force= -1037.104712 0.1256217952E-02 after 557 steps, step: 0.95572E-03 mylbfgs> Energy and RMS force= -1037.104717 0.1951338269E-02 after 558 steps, step: 0.14724E-02 mylbfgs> Energy and RMS force= -1037.104721 0.2367829637E-02 after 559 steps, step: 0.15197E-02 mylbfgs> Energy and RMS force= -1037.104725 0.1720405215E-02 after 560 steps, step: 0.87322E-03 mylbfgs> Energy and RMS force= -1037.104730 0.1968093707E-02 after 561 steps, step: 0.19842E-02 mylbfgs> Energy and RMS force= -1037.104733 0.1987783842E-02 after 562 steps, step: 0.10521E-02 mylbfgs> Energy and RMS force= -1037.104736 0.1671682565E-02 after 563 steps, step: 0.41970E-03 mylbfgs> Energy and RMS force= -1037.104744 0.2468349264E-02 after 564 steps, step: 0.31110E-02 mylbfgs> Energy and RMS force= -1037.104747 0.3047665095E-02 after 565 steps, step: 0.18238E-02 mylbfgs> Energy and RMS force= -1037.104750 0.1663152078E-02 after 566 steps, step: 0.25547E-03 mylbfgs> Energy and RMS force= -1037.104755 0.1205596280E-02 after 567 steps, step: 0.56842E-03 mylbfgs> Energy and RMS force= -1037.104759 0.1818812690E-02 after 568 steps, step: 0.15841E-02 mylbfgs> Energy and RMS force= -1037.104766 0.1875306805E-02 after 569 steps, step: 0.23793E-02 mylbfgs> Energy and RMS force= -1037.104765 0.6934452439E-02 after 570 steps, step: 0.49058E-02 mylbfgs> Energy and RMS force= -1037.104779 0.1722013866E-02 after 571 steps, step: 0.89355E-03 mylbfgs> Energy and RMS force= -1037.104783 0.1013825634E-02 after 572 steps, step: 0.28708E-03 mylbfgs> Energy and RMS force= -1037.104787 0.1433820271E-02 after 573 steps, step: 0.12623E-02 mylbfgs> Energy and RMS force= -1037.104793 0.1831812571E-02 after 574 steps, step: 0.18978E-02 mylbfgs> Energy and RMS force= -1037.104795 0.4770414111E-02 after 575 steps, step: 0.55210E-02 mylbfgs> Energy and RMS force= -1037.104805 0.1357493226E-02 after 576 steps, step: 0.26429E-03 mylbfgs> Energy and RMS force= -1037.104808 0.1262616916E-02 after 577 steps, step: 0.10945E-03 mylbfgs> Energy and RMS force= -1037.104813 0.1719759895E-02 after 578 steps, step: 0.10870E-02 mylbfgs> Energy and RMS force= -1037.104815 0.3752488263E-02 after 579 steps, step: 0.31005E-02 mylbfgs> Energy and RMS force= -1037.104821 0.1279923625E-02 after 580 steps, step: 0.33509E-03 mylbfgs> Energy and RMS force= -1037.104823 0.1021410024E-02 after 581 steps, step: 0.68097E-03 mylbfgs> Energy and RMS force= -1037.104826 0.1237799997E-02 after 582 steps, step: 0.11132E-02 mylbfgs> Energy and RMS force= -1037.104829 0.2576841372E-02 after 583 steps, step: 0.18767E-02 mylbfgs> Energy and RMS force= -1037.104834 0.1478280123E-02 after 584 steps, step: 0.16961E-02 mylbfgs> Energy and RMS force= -1037.104837 0.1184183281E-02 after 585 steps, step: 0.92587E-03 mylbfgs> Energy and RMS force= -1037.104841 0.1950499062E-02 after 586 steps, step: 0.92585E-03 mylbfgs> Energy and RMS force= -1037.104844 0.1655836241E-02 after 587 steps, step: 0.10343E-02 mylbfgs> Energy and RMS force= -1037.104847 0.1390216265E-02 after 588 steps, step: 0.68759E-03 mylbfgs> Energy and RMS force= -1037.104853 0.2378581126E-02 after 589 steps, step: 0.23096E-02 mylbfgs> Energy and RMS force= -1037.104856 0.2222011732E-02 after 590 steps, step: 0.18596E-02 mylbfgs> Energy and RMS force= -1037.104858 0.1364513129E-02 after 591 steps, step: 0.13608E-03 mylbfgs> Energy and RMS force= -1037.104863 0.1153909070E-02 after 592 steps, step: 0.10654E-02 mylbfgs> Energy and RMS force= -1037.104865 0.1350634868E-02 after 593 steps, step: 0.10172E-02 mylbfgs> Energy and RMS force= -1037.104866 0.4391198217E-02 after 594 steps, step: 0.27934E-02 mylbfgs> Energy and RMS force= -1037.104873 0.1153587836E-02 after 595 steps, step: 0.46506E-03 mylbfgs> Energy and RMS force= -1037.104874 0.9076661084E-03 after 596 steps, step: 0.13089E-03 mylbfgs> Energy and RMS force= -1037.104877 0.1164471477E-02 after 597 steps, step: 0.72362E-03 mylbfgs> Energy and RMS force= -1037.104880 0.1911730628E-02 after 598 steps, step: 0.13721E-02 mylbfgs> Energy and RMS force= -1037.104885 0.1432120374E-02 after 599 steps, step: 0.21236E-02 mylbfgs> Energy and RMS force= -1037.104888 0.1272165539E-02 after 600 steps, step: 0.13791E-02 mylbfgs> Energy and RMS force= -1037.104892 0.1763143662E-02 after 601 steps, step: 0.18462E-02 mylbfgs> Energy and RMS force= -1037.104894 0.1373904833E-02 after 602 steps, step: 0.33945E-03 mylbfgs> Energy and RMS force= -1037.104898 0.1423124380E-02 after 603 steps, step: 0.52526E-03 mylbfgs> Energy and RMS force= -1037.104902 0.1822185072E-02 after 604 steps, step: 0.16139E-02 mylbfgs> Energy and RMS force= -1037.104904 0.2985970910E-02 after 605 steps, step: 0.24467E-02 mylbfgs> Energy and RMS force= -1037.104908 0.1272309885E-02 after 606 steps, step: 0.25305E-03 mylbfgs> Energy and RMS force= -1037.104910 0.1061250586E-02 after 607 steps, step: 0.68402E-03 mylbfgs> Energy and RMS force= -1037.104913 0.1335725330E-02 after 608 steps, step: 0.10758E-02 mylbfgs> Energy and RMS force= -1037.104916 0.1673637954E-02 after 609 steps, step: 0.15886E-02 mylbfgs> Energy and RMS force= -1037.104918 0.2789563641E-02 after 610 steps, step: 0.27817E-02 mylbfgs> Energy and RMS force= -1037.104921 0.9221307928E-03 after 611 steps, step: 0.66144E-03 mylbfgs> Energy and RMS force= -1037.104923 0.9599159475E-03 after 612 steps, step: 0.20048E-03 mylbfgs> Energy and RMS force= -1037.104925 0.1236263250E-02 after 613 steps, step: 0.39143E-03 mylbfgs> Energy and RMS force= -1037.104928 0.2264589826E-02 after 614 steps, step: 0.13337E-02 mylbfgs> Energy and RMS force= -1037.104931 0.1260716044E-02 after 615 steps, step: 0.18599E-02 mylbfgs> Energy and RMS force= -1037.104934 0.9880611713E-03 after 616 steps, step: 0.11190E-02 mylbfgs> Energy and RMS force= -1037.104938 0.1445931094E-02 after 617 steps, step: 0.18314E-02 mylbfgs> Energy and RMS force= -1037.104940 0.2523815794E-02 after 618 steps, step: 0.16769E-02 mylbfgs> Energy and RMS force= -1037.104943 0.1413495129E-02 after 619 steps, step: 0.24125E-03 mylbfgs> Energy and RMS force= -1037.104946 0.1152806516E-02 after 620 steps, step: 0.51828E-03 mylbfgs> Energy and RMS force= -1037.104949 0.1348804124E-02 after 621 steps, step: 0.66876E-03 mylbfgs> Energy and RMS force= -1037.104953 0.1834962983E-02 after 622 steps, step: 0.19780E-02 mylbfgs> Energy and RMS force= -1037.104954 0.3249978307E-02 after 623 steps, step: 0.34640E-02 mylbfgs> Energy and RMS force= -1037.104958 0.9492350099E-03 after 624 steps, step: 0.67730E-03 mylbfgs> Energy and RMS force= -1037.104960 0.9056010254E-03 after 625 steps, step: 0.14002E-03 mylbfgs> Energy and RMS force= -1037.104962 0.1254952628E-02 after 626 steps, step: 0.74352E-03 mylbfgs> Energy and RMS force= -1037.104964 0.2457851127E-02 after 627 steps, step: 0.13412E-02 mylbfgs> Energy and RMS force= -1037.104967 0.1214380566E-02 after 628 steps, step: 0.11218E-02 mylbfgs> Energy and RMS force= -1037.104970 0.9395654282E-03 after 629 steps, step: 0.92617E-03 mylbfgs> Energy and RMS force= -1037.104972 0.1150721634E-02 after 630 steps, step: 0.91814E-03 mylbfgs> Energy and RMS force= -1037.104974 0.1868170505E-02 after 631 steps, step: 0.14400E-02 mylbfgs> Energy and RMS force= -1037.104977 0.1071159098E-02 after 632 steps, step: 0.96217E-03 mylbfgs> Energy and RMS force= -1037.104979 0.8901460088E-03 after 633 steps, step: 0.46985E-03 mylbfgs> Energy and RMS force= -1037.104981 0.1288522627E-02 after 634 steps, step: 0.82524E-03 mylbfgs> Energy and RMS force= -1037.104983 0.2071338655E-02 after 635 steps, step: 0.11450E-02 mylbfgs> Energy and RMS force= -1037.104985 0.1184675283E-02 after 636 steps, step: 0.51176E-03 mylbfgs> Energy and RMS force= -1037.104987 0.1013864877E-02 after 637 steps, step: 0.10385E-02 mylbfgs> Energy and RMS force= -1037.104989 0.1237037263E-02 after 638 steps, step: 0.79977E-03 mylbfgs> Energy and RMS force= -1037.104993 0.2074114205E-02 after 639 steps, step: 0.21137E-02 mylbfgs> Energy and RMS force= -1037.104996 0.1977188118E-02 after 640 steps, step: 0.22883E-02 mylbfgs> Energy and RMS force= -1037.104998 0.1109975749E-02 after 641 steps, step: 0.16169E-03 mylbfgs> Energy and RMS force= -1037.105001 0.1243796590E-02 after 642 steps, step: 0.44463E-03 mylbfgs> Energy and RMS force= -1037.105004 0.1482009984E-02 after 643 steps, step: 0.79254E-03 mylbfgs> Energy and RMS force= -1037.105008 0.2102325705E-02 after 644 steps, step: 0.27251E-02 mylbfgs> Energy and RMS force= -1037.105010 0.1517108828E-02 after 645 steps, step: 0.15013E-02 mylbfgs> Energy and RMS force= -1037.105012 0.1002387049E-02 after 646 steps, step: 0.22255E-03 mylbfgs> Energy and RMS force= -1037.105014 0.1015590517E-02 after 647 steps, step: 0.47561E-03 mylbfgs> Energy and RMS force= -1037.105016 0.1211729151E-02 after 648 steps, step: 0.85379E-03 mylbfgs> Energy and RMS force= -1037.105018 0.2136110811E-02 after 649 steps, step: 0.17760E-02 mylbfgs> Energy and RMS force= -1037.105020 0.1009240268E-02 after 650 steps, step: 0.77507E-03 mylbfgs> Energy and RMS force= -1037.105022 0.9053201821E-03 after 651 steps, step: 0.28043E-03 mylbfgs> Energy and RMS force= -1037.105024 0.1160411750E-02 after 652 steps, step: 0.70553E-03 mylbfgs> Energy and RMS force= -1037.105026 0.2133443529E-02 after 653 steps, step: 0.12991E-02 mylbfgs> Energy and RMS force= -1037.105028 0.1201635214E-02 after 654 steps, step: 0.73804E-03 mylbfgs> Energy and RMS force= -1037.105030 0.9576997953E-03 after 655 steps, step: 0.10563E-02 mylbfgs> Energy and RMS force= -1037.105032 0.1086637671E-02 after 656 steps, step: 0.80293E-03 mylbfgs> Energy and RMS force= -1037.105034 0.2088330829E-02 after 657 steps, step: 0.16357E-02 mylbfgs> Energy and RMS force= -1037.105037 0.9783610905E-03 after 658 steps, step: 0.76167E-03 mylbfgs> Energy and RMS force= -1037.105038 0.8709423169E-03 after 659 steps, step: 0.32518E-03 mylbfgs> Energy and RMS force= -1037.105040 0.1044490390E-02 after 660 steps, step: 0.65018E-03 mylbfgs> Energy and RMS force= -1037.105042 0.2028754089E-02 after 661 steps, step: 0.11765E-02 mylbfgs> Energy and RMS force= -1037.105044 0.9971225186E-03 after 662 steps, step: 0.64861E-03 mylbfgs> Energy and RMS force= -1037.105046 0.8429810566E-03 after 663 steps, step: 0.81643E-03 mylbfgs> Energy and RMS force= -1037.105047 0.1062182792E-02 after 664 steps, step: 0.82057E-03 mylbfgs> Energy and RMS force= -1037.105049 0.1387252489E-02 after 665 steps, step: 0.12504E-02 mylbfgs> Energy and RMS force= -1037.105051 0.1549216139E-02 after 666 steps, step: 0.17849E-02 mylbfgs> Energy and RMS force= -1037.105053 0.7552633074E-03 after 667 steps, step: 0.21648E-03 mylbfgs> Energy and RMS force= -1037.105054 0.9273404792E-03 after 668 steps, step: 0.14221E-03 mylbfgs> Energy and RMS force= -1037.105056 0.1109829625E-02 after 669 steps, step: 0.52222E-03 mylbfgs> Energy and RMS force= -1037.105056 0.2809130679E-02 after 670 steps, step: 0.17919E-02 mylbfgs> Energy and RMS force= -1037.105060 0.8664242284E-03 after 671 steps, step: 0.43330E-03 mylbfgs> Energy and RMS force= -1037.105061 0.7641775785E-03 after 672 steps, step: 0.44930E-03 mylbfgs> Energy and RMS force= -1037.105062 0.1090721300E-02 after 673 steps, step: 0.96638E-03 mylbfgs> Energy and RMS force= -1037.105065 0.1295621994E-02 after 674 steps, step: 0.12438E-02 mylbfgs> Energy and RMS force= -1037.105063 0.4134013925E-02 after 675 steps, step: 0.29591E-02 mylbfgs> Energy and RMS force= -1037.105069 0.9971605072E-03 after 676 steps, step: 0.59231E-03 mylbfgs> Energy and RMS force= -1037.105070 0.7636170495E-03 after 677 steps, step: 0.15859E-03 mylbfgs> Energy and RMS force= -1037.105072 0.1029177984E-02 after 678 steps, step: 0.44323E-03 mylbfgs> Energy and RMS force= -1037.105074 0.1085823228E-02 after 679 steps, step: 0.98918E-03 mylbfgs> Energy and RMS force= -1037.105072 0.4121248569E-02 after 680 steps, step: 0.29019E-02 mylbfgs> Energy and RMS force= -1037.105078 0.8207546498E-03 after 681 steps, step: 0.37344E-03 mylbfgs> Energy and RMS force= -1037.105078 0.6902041219E-03 after 682 steps, step: 0.16952E-03 mylbfgs> Energy and RMS force= -1037.105080 0.9624634879E-03 after 683 steps, step: 0.86433E-03 mylbfgs> Energy and RMS force= -1037.105082 0.1206598648E-02 after 684 steps, step: 0.94231E-03 mylbfgs> Energy and RMS force= -1037.105084 0.1671908662E-02 after 685 steps, step: 0.20380E-02 mylbfgs> Energy and RMS force= -1037.105086 0.7227698133E-03 after 686 steps, step: 0.12662E-03 mylbfgs> Energy and RMS force= -1037.105087 0.8343936731E-03 after 687 steps, step: 0.99049E-04 mylbfgs> Energy and RMS force= -1037.105088 0.9989065777E-03 after 688 steps, step: 0.51377E-03 mylbfgs> Energy and RMS force= -1037.105089 0.2730795885E-02 after 689 steps, step: 0.15854E-02 mylbfgs> Energy and RMS force= -1037.105091 0.8868623244E-03 after 690 steps, step: 0.42009E-03 mylbfgs> Energy and RMS force= -1037.105092 0.7107029469E-03 after 691 steps, step: 0.49523E-03 mylbfgs> Energy and RMS force= -1037.105094 0.1002412496E-02 after 692 steps, step: 0.96612E-03 mylbfgs> Energy and RMS force= -1037.105096 0.1105579219E-02 after 693 steps, step: 0.11266E-02 mylbfgs> Energy and RMS force= -1037.105093 0.4284694475E-02 after 694 steps, step: 0.26462E-02 mylbfgs> Energy and RMS force= -1037.105099 0.8251482673E-03 after 695 steps, step: 0.69654E-03 mylbfgs> Energy and RMS force= -1037.105100 0.6285851501E-03 after 696 steps, step: 0.12741E-03 mylbfgs> Energy and RMS force= -1037.105101 0.8619156453E-03 after 697 steps, step: 0.36282E-03 mylbfgs> Energy and RMS force= -1037.105103 0.1023322075E-02 after 698 steps, step: 0.82294E-03 mylbfgs> Energy and RMS force= -1037.105104 0.1972839958E-02 after 699 steps, step: 0.21873E-02 mylbfgs> Energy and RMS force= -1037.105106 0.6315646555E-03 after 700 steps, step: 0.90042E-04 mylbfgs> Energy and RMS force= -1037.105106 0.6475223910E-03 after 701 steps, step: 0.12341E-03 mylbfgs> Energy and RMS force= -1037.105107 0.8347042203E-03 after 702 steps, step: 0.44458E-03 mylbfgs> Energy and RMS force= -1037.105108 0.2043930044E-02 after 703 steps, step: 0.93053E-03 mylbfgs> Energy and RMS force= -1037.105110 0.7977953526E-03 after 704 steps, step: 0.35805E-03 mylbfgs> Energy and RMS force= -1037.105111 0.6061779906E-03 after 705 steps, step: 0.34140E-03 mylbfgs> Energy and RMS force= -1037.105112 0.7976240884E-03 after 706 steps, step: 0.52513E-03 mylbfgs> Energy and RMS force= -1037.105113 0.9013100483E-03 after 707 steps, step: 0.84498E-03 mylbfgs> Energy and RMS force= -1037.105112 0.3275944084E-02 after 708 steps, step: 0.19524E-02 mylbfgs> Energy and RMS force= -1037.105116 0.7835840717E-03 after 709 steps, step: 0.90799E-04 mylbfgs> Energy and RMS force= -1037.105117 0.5586997571E-03 after 710 steps, step: 0.70106E-04 mylbfgs> Energy and RMS force= -1037.105118 0.7633487671E-03 after 711 steps, step: 0.46000E-03 mylbfgs> Energy and RMS force= -1037.105119 0.8610601459E-03 after 712 steps, step: 0.72937E-03 mylbfgs> Energy and RMS force= -1037.105117 0.3586004986E-02 after 713 steps, step: 0.21922E-02 mylbfgs> Energy and RMS force= -1037.105122 0.6399817804E-03 after 714 steps, step: 0.46083E-03 mylbfgs> Energy and RMS force= -1037.105122 0.5214971989E-03 after 715 steps, step: 0.94263E-04 mylbfgs> Energy and RMS force= -1037.105123 0.6999233175E-03 after 716 steps, step: 0.58085E-03 mylbfgs> Energy and RMS force= -1037.105125 0.1055518460E-02 after 717 steps, step: 0.79424E-03 mylbfgs> Energy and RMS force= -1037.105126 0.9617454642E-03 after 718 steps, step: 0.14905E-02 mylbfgs> Energy and RMS force= -1037.105127 0.6972265667E-03 after 719 steps, step: 0.49320E-03 mylbfgs> Energy and RMS force= -1037.105129 0.8319615825E-03 after 720 steps, step: 0.51761E-03 mylbfgs> Energy and RMS force= -1037.105130 0.9975720827E-03 after 721 steps, step: 0.55765E-03 mylbfgs> Energy and RMS force= -1037.105132 0.8390826237E-03 after 722 steps, step: 0.10165E-02 mylbfgs> Energy and RMS force= -1037.105133 0.1543971020E-02 after 723 steps, step: 0.13424E-02 mylbfgs> Energy and RMS force= -1037.105134 0.7821681779E-03 after 724 steps, step: 0.26786E-03 mylbfgs> Energy and RMS force= -1037.105135 0.7386923030E-03 after 725 steps, step: 0.26848E-03 mylbfgs> Energy and RMS force= -1037.105136 0.8955058207E-03 after 726 steps, step: 0.69889E-03 mylbfgs> Energy and RMS force= -1037.105137 0.1789971416E-02 after 727 steps, step: 0.13656E-02 mylbfgs> Energy and RMS force= -1037.105139 0.8604947772E-03 after 728 steps, step: 0.68785E-03 mylbfgs> Energy and RMS force= -1037.105140 0.7170878061E-03 after 729 steps, step: 0.55133E-03 mylbfgs> Energy and RMS force= -1037.105142 0.8845293857E-03 after 730 steps, step: 0.73519E-03 mylbfgs> Energy and RMS force= -1037.105143 0.1449775712E-02 after 731 steps, step: 0.12653E-02 mylbfgs> Energy and RMS force= -1037.105145 0.9935754866E-03 after 732 steps, step: 0.13194E-02 mylbfgs> Energy and RMS force= -1037.105147 0.8149000456E-03 after 733 steps, step: 0.70533E-03 mylbfgs> Energy and RMS force= -1037.105149 0.1471078653E-02 after 734 steps, step: 0.12610E-02 mylbfgs> Energy and RMS force= -1037.105151 0.1099825831E-02 after 735 steps, step: 0.66095E-03 mylbfgs> Energy and RMS force= -1037.105152 0.9495912988E-03 after 736 steps, step: 0.53970E-03 mylbfgs> Energy and RMS force= -1037.105154 0.1107324200E-02 after 737 steps, step: 0.15859E-02 mylbfgs> Energy and RMS force= -1037.105155 0.1774486232E-02 after 738 steps, step: 0.13186E-02 mylbfgs> Energy and RMS force= -1037.105156 0.8982783682E-03 after 739 steps, step: 0.53545E-04 mylbfgs> Energy and RMS force= -1037.105157 0.7009313901E-03 after 740 steps, step: 0.36945E-03 mylbfgs> Energy and RMS force= -1037.105159 0.9094109865E-03 after 741 steps, step: 0.61606E-03 mylbfgs> Energy and RMS force= -1037.105160 0.9408221229E-03 after 742 steps, step: 0.11128E-02 mylbfgs> Energy and RMS force= -1037.105163 0.2088670108E-02 after 743 steps, step: 0.23096E-02 mylbfgs> Energy and RMS force= -1037.105166 0.8409812198E-03 after 744 steps, step: 0.19965E-02 mylbfgs> Energy and RMS force= -1037.105167 0.6098718416E-03 after 745 steps, step: 0.93601E-04 mylbfgs> Energy and RMS force= -1037.105168 0.1043672112E-02 after 746 steps, step: 0.29141E-03 mylbfgs> Energy and RMS force= -1037.105169 0.1222172864E-02 after 747 steps, step: 0.93221E-03 mylbfgs> Energy and RMS force= -1037.105171 0.9063012176E-03 after 748 steps, step: 0.59670E-03 mylbfgs> Energy and RMS force= -1037.105173 0.1178752911E-02 after 749 steps, step: 0.21791E-02 mylbfgs> Energy and RMS force= -1037.105174 0.1362381575E-02 after 750 steps, step: 0.97456E-03 mylbfgs> Energy and RMS force= -1037.105175 0.8238135413E-03 after 751 steps, step: 0.12432E-03 mylbfgs> Energy and RMS force= -1037.105176 0.6626900396E-03 after 752 steps, step: 0.38042E-03 mylbfgs> Energy and RMS force= -1037.105177 0.8244149430E-03 after 753 steps, step: 0.73590E-03 mylbfgs> Energy and RMS force= -1037.105179 0.9969838478E-03 after 754 steps, step: 0.15131E-02 mylbfgs> Energy and RMS force= -1037.105176 0.3889604066E-02 after 755 steps, step: 0.30969E-02 mylbfgs> Energy and RMS force= -1037.105182 0.6449817757E-03 after 756 steps, step: 0.92399E-03 mylbfgs> Energy and RMS force= -1037.105182 0.5364272937E-03 after 757 steps, step: 0.44768E-04 mylbfgs> Energy and RMS force= -1037.105184 0.8541888035E-03 after 758 steps, step: 0.68004E-03 mylbfgs> Energy and RMS force= -1037.105185 0.1478823242E-02 after 759 steps, step: 0.11398E-02 mylbfgs> Energy and RMS force= -1037.105186 0.7923829674E-03 after 760 steps, step: 0.35329E-03 mylbfgs> Energy and RMS force= -1037.105187 0.6125516236E-03 after 761 steps, step: 0.78322E-03 mylbfgs> Energy and RMS force= -1037.105187 0.7069724881E-03 after 762 steps, step: 0.53494E-03 mylbfgs> Energy and RMS force= -1037.105189 0.1178594824E-02 after 763 steps, step: 0.13837E-02 mylbfgs> Energy and RMS force= -1037.105190 0.1772028307E-02 after 764 steps, step: 0.18102E-02 mylbfgs> Energy and RMS force= -1037.105191 0.5822779041E-03 after 765 steps, step: 0.56866E-03 mylbfgs> Energy and RMS force= -1037.105192 0.5239361014E-03 after 766 steps, step: 0.11685E-03 mylbfgs> Energy and RMS force= -1037.105193 0.7130783456E-03 after 767 steps, step: 0.26770E-03 mylbfgs> Energy and RMS force= -1037.105194 0.8778278477E-03 after 768 steps, step: 0.82969E-03 mylbfgs> Energy and RMS force= -1037.105193 0.2653654701E-02 after 769 steps, step: 0.22400E-02 mylbfgs> Energy and RMS force= -1037.105196 0.6083292768E-03 after 770 steps, step: 0.32018E-03 mylbfgs> Energy and RMS force= -1037.105196 0.4779944968E-03 after 771 steps, step: 0.16505E-03 mylbfgs> Energy and RMS force= -1037.105197 0.6467945708E-03 after 772 steps, step: 0.61729E-03 mylbfgs> Energy and RMS force= -1037.105198 0.8731379536E-03 after 773 steps, step: 0.63869E-03 mylbfgs> Energy and RMS force= -1037.105199 0.8422323292E-03 after 774 steps, step: 0.11876E-02 mylbfgs> Energy and RMS force= -1037.105200 0.5659379866E-03 after 775 steps, step: 0.18373E-03 mylbfgs> Energy and RMS force= -1037.105201 0.7781503357E-03 after 776 steps, step: 0.26181E-03 mylbfgs> Energy and RMS force= -1037.105202 0.9610688146E-03 after 777 steps, step: 0.55767E-03 mylbfgs> Energy and RMS force= -1037.105203 0.9914960390E-03 after 778 steps, step: 0.14258E-02 mylbfgs> Energy and RMS force= -1037.105204 0.7596876684E-03 after 779 steps, step: 0.92355E-03 mylbfgs> Energy and RMS force= -1037.105205 0.7284521816E-03 after 780 steps, step: 0.72028E-03 mylbfgs> Energy and RMS force= -1037.105206 0.8133068122E-03 after 781 steps, step: 0.59749E-03 mylbfgs> Energy and RMS force= -1037.105207 0.1299204382E-02 after 782 steps, step: 0.87887E-03 mylbfgs> Energy and RMS force= -1037.105208 0.5883721387E-03 after 783 steps, step: 0.27997E-03 mylbfgs> Energy and RMS force= -1037.105209 0.5717643195E-03 after 784 steps, step: 0.17095E-03 mylbfgs> Energy and RMS force= -1037.105209 0.7102238843E-03 after 785 steps, step: 0.35342E-03 mylbfgs> Energy and RMS force= -1037.105210 0.1037549778E-02 after 786 steps, step: 0.95353E-03 mylbfgs> Energy and RMS force= -1037.105211 0.1019693826E-02 after 787 steps, step: 0.13378E-02 mylbfgs> Energy and RMS force= -1037.105212 0.5525748692E-03 after 788 steps, step: 0.19319E-03 mylbfgs> Energy and RMS force= -1037.105213 0.6824984989E-03 after 789 steps, step: 0.34935E-03 mylbfgs> Energy and RMS force= -1037.105214 0.8434476624E-03 after 790 steps, step: 0.46956E-03 mylbfgs> Energy and RMS force= -1037.105215 0.1508759391E-02 after 791 steps, step: 0.15887E-02 mylbfgs> Energy and RMS force= -1037.105217 0.8004349640E-03 after 792 steps, step: 0.80648E-03 mylbfgs> Energy and RMS force= -1037.105217 0.6929250821E-03 after 793 steps, step: 0.35253E-03 mylbfgs> Energy and RMS force= -1037.105219 0.8612496468E-03 after 794 steps, step: 0.71636E-03 mylbfgs> Energy and RMS force= -1037.105220 0.1323101564E-02 after 795 steps, step: 0.11753E-02 mylbfgs> Energy and RMS force= -1037.105221 0.8374475851E-03 after 796 steps, step: 0.81356E-03 mylbfgs> Energy and RMS force= -1037.105222 0.6950712343E-03 after 797 steps, step: 0.10748E-02 mylbfgs> Energy and RMS force= -1037.105223 0.9124854400E-03 after 798 steps, step: 0.74958E-03 mylbfgs> Energy and RMS force= -1037.105224 0.9669969579E-03 after 799 steps, step: 0.11256E-02 mylbfgs> Energy and RMS force= -1037.105226 0.8592136644E-03 after 800 steps, step: 0.86474E-03 mylbfgs> Energy and RMS force= -1037.105227 0.6580892233E-03 after 801 steps, step: 0.51521E-03 mylbfgs> Energy and RMS force= -1037.105228 0.7913346474E-03 after 802 steps, step: 0.46015E-03 mylbfgs> Energy and RMS force= -1037.105228 0.9138541188E-03 after 803 steps, step: 0.69636E-03 mylbfgs> Energy and RMS force= -1037.105229 0.6644331510E-03 after 804 steps, step: 0.82940E-03 mylbfgs> Energy and RMS force= -1037.105230 0.7439610380E-03 after 805 steps, step: 0.97796E-03 mylbfgs> Energy and RMS force= -1037.105231 0.9041118409E-03 after 806 steps, step: 0.80133E-03 mylbfgs> Energy and RMS force= -1037.105232 0.8344597688E-03 after 807 steps, step: 0.64658E-03 mylbfgs> Energy and RMS force= -1037.105234 0.1328577484E-02 after 808 steps, step: 0.13493E-02 mylbfgs> Energy and RMS force= -1037.105235 0.7822157876E-03 after 809 steps, step: 0.48652E-03 mylbfgs> Energy and RMS force= -1037.105236 0.8227642616E-03 after 810 steps, step: 0.26141E-03 mylbfgs> Energy and RMS force= -1037.105238 0.1053095606E-02 after 811 steps, step: 0.11467E-02 mylbfgs> Energy and RMS force= -1037.105238 0.2136488620E-02 after 812 steps, step: 0.19545E-02 mylbfgs> Energy and RMS force= -1037.105239 0.6903915632E-03 after 813 steps, step: 0.19072E-03 mylbfgs> Energy and RMS force= -1037.105240 0.5107340083E-03 after 814 steps, step: 0.29736E-03 mylbfgs> Energy and RMS force= -1037.105241 0.7150227587E-03 after 815 steps, step: 0.73263E-03 mylbfgs> Energy and RMS force= -1037.105242 0.7941514349E-03 after 816 steps, step: 0.88976E-03 mylbfgs> Energy and RMS force= -1037.105241 0.2822652223E-02 after 817 steps, step: 0.21772E-02 mylbfgs> Energy and RMS force= -1037.105244 0.6000368460E-03 after 818 steps, step: 0.49756E-03 mylbfgs> Energy and RMS force= -1037.105244 0.4474267272E-03 after 819 steps, step: 0.90428E-04 mylbfgs> Energy and RMS force= -1037.105245 0.6279149929E-03 after 820 steps, step: 0.29184E-03 mylbfgs> Energy and RMS force= -1037.105246 0.7317030936E-03 after 821 steps, step: 0.64990E-03 mylbfgs> Energy and RMS force= -1037.105245 0.2825499294E-02 after 822 steps, step: 0.22930E-02 mylbfgs> Energy and RMS force= -1037.105248 0.6790982943E-03 after 823 steps, step: 0.70562E-04 mylbfgs> Energy and RMS force= -1037.105249 0.5023015723E-03 after 824 steps, step: 0.24253E-03 mylbfgs> Energy and RMS force= -1037.105250 0.6852873004E-03 after 825 steps, step: 0.85265E-03 mylbfgs> Energy and RMS force= -1037.105251 0.9238161952E-03 after 826 steps, step: 0.95620E-03 mylbfgs> Energy and RMS force= -1037.105252 0.1218124045E-02 after 827 steps, step: 0.22251E-02 mylbfgs> Energy and RMS force= -1037.105253 0.6371963238E-03 after 828 steps, step: 0.20306E-03 mylbfgs> Energy and RMS force= -1037.105254 0.7333889265E-03 after 829 steps, step: 0.14896E-03 mylbfgs> Energy and RMS force= -1037.105255 0.8535634195E-03 after 830 steps, step: 0.62499E-03 mylbfgs> Energy and RMS force= -1037.105256 0.1938657270E-02 after 831 steps, step: 0.19436E-02 mylbfgs> Energy and RMS force= -1037.105258 0.6727356709E-03 after 832 steps, step: 0.46325E-03 mylbfgs> Energy and RMS force= -1037.105259 0.6287438859E-03 after 833 steps, step: 0.55029E-03 mylbfgs> Energy and RMS force= -1037.105260 0.7881966648E-03 after 834 steps, step: 0.97380E-03 mylbfgs> Energy and RMS force= -1037.105261 0.1540173938E-02 after 835 steps, step: 0.15737E-02 mylbfgs> Energy and RMS force= -1037.105262 0.6915321555E-03 after 836 steps, step: 0.10180E-02 mylbfgs> Energy and RMS force= -1037.105263 0.5337088097E-03 after 837 steps, step: 0.21840E-03 mylbfgs> Energy and RMS force= -1037.105264 0.7235388150E-03 after 838 steps, step: 0.37066E-03 mylbfgs> Energy and RMS force= -1037.105265 0.1224086875E-02 after 839 steps, step: 0.88098E-03 mylbfgs> Energy and RMS force= -1037.105266 0.7529540241E-03 after 840 steps, step: 0.71322E-03 mylbfgs> Energy and RMS force= -1037.105267 0.5441537974E-03 after 841 steps, step: 0.11117E-02 mylbfgs> Energy and RMS force= -1037.105267 0.7714876409E-03 after 842 steps, step: 0.72137E-03 mylbfgs> Energy and RMS force= -1037.105268 0.6100387387E-03 after 843 steps, step: 0.63189E-03 mylbfgs> Energy and RMS force= -1037.105269 0.5436380183E-03 after 844 steps, step: 0.61371E-03 mylbfgs> Energy and RMS force= -1037.105269 0.1231010981E-02 after 845 steps, step: 0.79066E-03 mylbfgs> Energy and RMS force= -1037.105270 0.5478737753E-03 after 846 steps, step: 0.10159E-03 mylbfgs> Energy and RMS force= -1037.105271 0.4865069338E-03 after 847 steps, step: 0.11194E-03 mylbfgs> Energy and RMS force= -1037.105271 0.5733808042E-03 after 848 steps, step: 0.48192E-03 mylbfgs> Energy and RMS force= -1037.105272 0.7185136763E-03 after 849 steps, step: 0.78119E-03 mylbfgs> Energy and RMS force= -1037.105272 0.8980175736E-03 after 850 steps, step: 0.13228E-02 mylbfgs> Energy and RMS force= -1037.105273 0.4098226064E-03 after 851 steps, step: 0.68984E-04 mylbfgs> Energy and RMS force= -1037.105273 0.4752162342E-03 after 852 steps, step: 0.70634E-04 mylbfgs> Energy and RMS force= -1037.105274 0.6328953552E-03 after 853 steps, step: 0.29095E-03 mylbfgs> Energy and RMS force= -1037.105274 0.1348221469E-02 after 854 steps, step: 0.85448E-03 mylbfgs> Energy and RMS force= -1037.105275 0.5369555864E-03 after 855 steps, step: 0.37148E-03 mylbfgs> Energy and RMS force= -1037.105276 0.4474894608E-03 after 856 steps, step: 0.38346E-03 mylbfgs> Energy and RMS force= -1037.105276 0.5491816511E-03 after 857 steps, step: 0.51898E-03 mylbfgs> Energy and RMS force= -1037.105277 0.6847078758E-03 after 858 steps, step: 0.76194E-03 mylbfgs> Energy and RMS force= -1037.105277 0.1279866841E-02 after 859 steps, step: 0.14412E-02 mylbfgs> Energy and RMS force= -1037.105278 0.4610428527E-03 after 860 steps, step: 0.17490E-03 mylbfgs> Energy and RMS force= -1037.105279 0.4791418697E-03 after 861 steps, step: 0.10287E-03 mylbfgs> Energy and RMS force= -1037.105279 0.6064252078E-03 after 862 steps, step: 0.25367E-03 mylbfgs> Energy and RMS force= -1037.105280 0.1204355213E-02 after 863 steps, step: 0.85551E-03 mylbfgs> Energy and RMS force= -1037.105281 0.5219501445E-03 after 864 steps, step: 0.73298E-03 mylbfgs> Energy and RMS force= -1037.105281 0.3981679222E-03 after 865 steps, step: 0.46876E-03 mylbfgs> Energy and RMS force= -1037.105281 0.5283484080E-03 after 866 steps, step: 0.59658E-03 mylbfgs> Energy and RMS force= -1037.105282 0.8468376604E-03 after 867 steps, step: 0.62689E-03 mylbfgs> Energy and RMS force= -1037.105282 0.5378970684E-03 after 868 steps, step: 0.31119E-03 mylbfgs> Energy and RMS force= -1037.105283 0.4380150070E-03 after 869 steps, step: 0.28491E-03 mylbfgs> Energy and RMS force= -1037.105284 0.6133461633E-03 after 870 steps, step: 0.30064E-03 mylbfgs> Energy and RMS force= -1037.105284 0.8204658343E-03 after 871 steps, step: 0.71357E-03 mylbfgs> Energy and RMS force= -1037.105285 0.6485687265E-03 after 872 steps, step: 0.74892E-03 mylbfgs> Energy and RMS force= -1037.105286 0.6057805443E-03 after 873 steps, step: 0.10207E-02 mylbfgs> Energy and RMS force= -1037.105287 0.9607320689E-03 after 874 steps, step: 0.98593E-03 mylbfgs> Energy and RMS force= -1037.105287 0.6417116023E-03 after 875 steps, step: 0.22157E-03 mylbfgs> Energy and RMS force= -1037.105288 0.5713956365E-03 after 876 steps, step: 0.40942E-03 mylbfgs> Energy and RMS force= -1037.105289 0.6133356268E-03 after 877 steps, step: 0.52615E-03 mylbfgs> Energy and RMS force= -1037.105289 0.1099755575E-02 after 878 steps, step: 0.10409E-02 mylbfgs> Energy and RMS force= -1037.105290 0.5175251919E-03 after 879 steps, step: 0.33402E-03 mylbfgs> Energy and RMS force= -1037.105290 0.4742679457E-03 after 880 steps, step: 0.31093E-03 mylbfgs> Energy and RMS force= -1037.105291 0.5403248084E-03 after 881 steps, step: 0.49996E-03 mylbfgs> Energy and RMS force= -1037.105291 0.7626025120E-03 after 882 steps, step: 0.74612E-03 mylbfgs> Energy and RMS force= -1037.105292 0.6038811885E-03 after 883 steps, step: 0.94526E-03 mylbfgs> Energy and RMS force= -1037.105292 0.3747905689E-03 after 884 steps, step: 0.47658E-04 mylbfgs> Energy and RMS force= -1037.105293 0.4805401251E-03 after 885 steps, step: 0.13932E-03 mylbfgs> Energy and RMS force= -1037.105293 0.6591322981E-03 after 886 steps, step: 0.37375E-03 mylbfgs> Energy and RMS force= -1037.105294 0.5484453897E-03 after 887 steps, step: 0.81380E-03 mylbfgs> Energy and RMS force= -1037.105295 0.6151686914E-03 after 888 steps, step: 0.78008E-03 mylbfgs> Energy and RMS force= -1037.105295 0.5000418796E-03 after 889 steps, step: 0.73730E-03 mylbfgs> Energy and RMS force= -1037.105295 0.4398642314E-03 after 890 steps, step: 0.17088E-03 mylbfgs> Energy and RMS force= -1037.105296 0.4745995760E-03 after 891 steps, step: 0.25936E-03 mylbfgs> Energy and RMS force= -1037.105296 0.7575574495E-03 after 892 steps, step: 0.39927E-03 mylbfgs> Energy and RMS force= -1037.105296 0.3913471056E-03 after 893 steps, step: 0.71284E-04 mylbfgs> Energy and RMS force= -1037.105297 0.3786059199E-03 after 894 steps, step: 0.23600E-03 mylbfgs> Energy and RMS force= -1037.105297 0.4828115116E-03 after 895 steps, step: 0.38685E-03 mylbfgs> Energy and RMS force= -1037.105298 0.6562955696E-03 after 896 steps, step: 0.71507E-03 mylbfgs> Energy and RMS force= -1037.105298 0.8793712102E-03 after 897 steps, step: 0.11145E-02 mylbfgs> Energy and RMS force= -1037.105298 0.3356750367E-03 after 898 steps, step: 0.18568E-03 mylbfgs> Energy and RMS force= -1037.105299 0.3585129261E-03 after 899 steps, step: 0.57360E-04 mylbfgs> Energy and RMS force= -1037.105299 0.4551341510E-03 after 900 steps, step: 0.17441E-03 mylbfgs> Energy and RMS force= -1037.105299 0.7566273105E-03 after 901 steps, step: 0.52854E-03 mylbfgs> Energy and RMS force= -1037.105300 0.4559022264E-03 after 902 steps, step: 0.74872E-03 mylbfgs> Energy and RMS force= -1037.105300 0.3191933568E-03 after 903 steps, step: 0.25097E-03 mylbfgs> Energy and RMS force= -1037.105301 0.4802756179E-03 after 904 steps, step: 0.45693E-03 mylbfgs> Energy and RMS force= -1037.105301 0.6004175573E-03 after 905 steps, step: 0.36072E-03 mylbfgs> Energy and RMS force= -1037.105301 0.4439794295E-03 after 906 steps, step: 0.22522E-03 mylbfgs> Energy and RMS force= -1037.105302 0.5669998349E-03 after 907 steps, step: 0.44794E-03 mylbfgs> Energy and RMS force= -1037.105302 0.4740749897E-03 after 908 steps, step: 0.18683E-03 mylbfgs> Energy and RMS force= -1037.105302 0.3732310507E-03 after 909 steps, step: 0.39590E-04 mylbfgs> Energy and RMS force= -1037.105302 0.3814337901E-03 after 910 steps, step: 0.50579E-03 mylbfgs> Energy and RMS force= -1037.105303 0.6496731868E-03 after 911 steps, step: 0.38984E-03 mylbfgs> Energy and RMS force= -1037.105303 0.4591413055E-03 after 912 steps, step: 0.22597E-03 mylbfgs> Energy and RMS force= -1037.105303 0.3089391840E-03 after 913 steps, step: 0.61815E-03 mylbfgs> Energy and RMS force= -1037.105304 0.3793062885E-03 after 914 steps, step: 0.24149E-03 mylbfgs> Energy and RMS force= -1037.105304 0.4099737566E-03 after 915 steps, step: 0.48788E-03 mylbfgs> Energy and RMS force= -1037.105304 0.4301169517E-03 after 916 steps, step: 0.19946E-03 mylbfgs> Energy and RMS force= -1037.105304 0.3023509905E-03 after 917 steps, step: 0.77930E-04 mylbfgs> Energy and RMS force= -1037.105305 0.2929030923E-03 after 918 steps, step: 0.14955E-03 mylbfgs> Energy and RMS force= -1037.105305 0.3706006445E-03 after 919 steps, step: 0.25145E-03 mylbfgs> Energy and RMS force= -1037.105305 0.3551158263E-03 after 920 steps, step: 0.40432E-03 mylbfgs> Energy and RMS force= -1037.105305 0.3344775142E-03 after 921 steps, step: 0.28241E-03 mylbfgs> Energy and RMS force= -1037.105305 0.2934630011E-03 after 922 steps, step: 0.15985E-03 mylbfgs> Energy and RMS force= -1037.105306 0.3398397783E-03 after 923 steps, step: 0.19011E-03 mylbfgs> Energy and RMS force= -1037.105306 0.5246524737E-03 after 924 steps, step: 0.32112E-03 mylbfgs> Energy and RMS force= -1037.105306 0.3000702598E-03 after 925 steps, step: 0.17768E-03 mylbfgs> Energy and RMS force= -1037.105306 0.2871167964E-03 after 926 steps, step: 0.21530E-03 mylbfgs> Energy and RMS force= -1037.105306 0.3429947799E-03 after 927 steps, step: 0.25422E-03 mylbfgs> Energy and RMS force= -1037.105307 0.5837216189E-03 after 928 steps, step: 0.49174E-03 mylbfgs> Energy and RMS force= -1037.105307 0.2636040383E-03 after 929 steps, step: 0.99590E-04 mylbfgs> Energy and RMS force= -1037.105307 0.2317270649E-03 after 930 steps, step: 0.38689E-04 mylbfgs> Energy and RMS force= -1037.105307 0.2716306065E-03 after 931 steps, step: 0.10021E-03 mylbfgs> Energy and RMS force= -1037.105307 0.5609648613E-03 after 932 steps, step: 0.28051E-03 mylbfgs> Energy and RMS force= -1037.105307 0.2574841453E-03 after 933 steps, step: 0.13619E-03 mylbfgs> Energy and RMS force= -1037.105307 0.2065210654E-03 after 934 steps, step: 0.14012E-03 mylbfgs> Energy and RMS force= -1037.105308 0.2511625695E-03 after 935 steps, step: 0.16167E-03 mylbfgs> Energy and RMS force= -1037.105308 0.4433932742E-03 after 936 steps, step: 0.27225E-03 mylbfgs> Energy and RMS force= -1037.105308 0.2755272048E-03 after 937 steps, step: 0.24731E-03 mylbfgs> Energy and RMS force= -1037.105308 0.2265987751E-03 after 938 steps, step: 0.12682E-03 mylbfgs> Energy and RMS force= -1037.105308 0.3811519255E-03 after 939 steps, step: 0.19364E-03 mylbfgs> Energy and RMS force= -1037.105308 0.3608597003E-03 after 940 steps, step: 0.18254E-03 mylbfgs> Energy and RMS force= -1037.105308 0.2949673418E-03 after 941 steps, step: 0.14040E-03 mylbfgs> Energy and RMS force= -1037.105309 0.4303762097E-03 after 942 steps, step: 0.46554E-03 mylbfgs> Energy and RMS force= -1037.105309 0.4342943957E-03 after 943 steps, step: 0.27276E-03 mylbfgs> Energy and RMS force= -1037.105309 0.3379970035E-03 after 944 steps, step: 0.96012E-04 mylbfgs> Energy and RMS force= -1037.105309 0.3793301769E-03 after 945 steps, step: 0.44639E-03 mylbfgs> Energy and RMS force= -1037.105310 0.4711482258E-03 after 946 steps, step: 0.23281E-03 mylbfgs> Energy and RMS force= -1037.105310 0.3315699832E-03 after 947 steps, step: 0.55498E-04 mylbfgs> Energy and RMS force= -1037.105310 0.2606848762E-03 after 948 steps, step: 0.34046E-03 mylbfgs> Energy and RMS force= -1037.105310 0.2892127743E-03 after 949 steps, step: 0.20174E-03 mylbfgs> Energy and RMS force= -1037.105310 0.7189869185E-03 after 950 steps, step: 0.78774E-03 mylbfgs> Energy and RMS force= -1037.105311 0.2780235899E-03 after 951 steps, step: 0.65786E-04 mylbfgs> Energy and RMS force= -1037.105311 0.2435242836E-03 after 952 steps, step: 0.61472E-04 mylbfgs> Energy and RMS force= -1037.105311 0.3066754605E-03 after 953 steps, step: 0.10618E-03 mylbfgs> Energy and RMS force= -1037.105311 0.7834612531E-03 after 954 steps, step: 0.51189E-03 mylbfgs> Energy and RMS force= -1037.105311 0.2903939109E-03 after 955 steps, step: 0.68209E-04 mylbfgs> Energy and RMS force= -1037.105311 0.2146203136E-03 after 956 steps, step: 0.19694E-03 mylbfgs> Energy and RMS force= -1037.105311 0.2785463299E-03 after 957 steps, step: 0.29305E-03 mylbfgs> Energy and RMS force= -1037.105312 0.3524854024E-03 after 958 steps, step: 0.40833E-03 mylbfgs> Energy and RMS force= -1037.105312 0.9686437133E-03 after 959 steps, step: 0.99032E-03 mylbfgs> Energy and RMS force= -1037.105312 0.2846939471E-03 after 960 steps, step: 0.17255E-03 mylbfgs> Energy and RMS force= -1037.105312 0.2466867643E-03 after 961 steps, step: 0.10162E-03 mylbfgs> Energy and RMS force= -1037.105312 0.3177135458E-03 after 962 steps, step: 0.11640E-03 mylbfgs> Energy and RMS force= -1037.105313 0.5224844612E-03 after 963 steps, step: 0.38454E-03 mylbfgs> Energy and RMS force= -1037.105313 0.3505788828E-03 after 964 steps, step: 0.64031E-03 mylbfgs> Energy and RMS force= -1037.105313 0.2518122254E-03 after 965 steps, step: 0.32933E-03 mylbfgs> Energy and RMS force= -1037.105313 0.3976098708E-03 after 966 steps, step: 0.51682E-03 mylbfgs> Energy and RMS force= -1037.105314 0.4229737121E-03 after 967 steps, step: 0.29600E-03 mylbfgs> Energy and RMS force= -1037.105314 0.3291280164E-03 after 968 steps, step: 0.11048E-03 mylbfgs> Energy and RMS force= -1037.105314 0.4483521453E-03 after 969 steps, step: 0.31700E-03 mylbfgs> Energy and RMS force= -1037.105314 0.4577054615E-03 after 970 steps, step: 0.24577E-03 mylbfgs> Energy and RMS force= -1037.105314 0.3280549164E-03 after 971 steps, step: 0.76392E-04 mylbfgs> Energy and RMS force= -1037.105315 0.2685684038E-03 after 972 steps, step: 0.56835E-03 mylbfgs> Energy and RMS force= -1037.105315 0.3128621124E-03 after 973 steps, step: 0.27339E-03 mylbfgs> Energy and RMS force= -1037.105315 0.3227956090E-03 after 974 steps, step: 0.74301E-03 mylbfgs> Energy and RMS force= -1037.105315 0.4580961681E-03 after 975 steps, step: 0.26066E-03 mylbfgs> Energy and RMS force= -1037.105315 0.3152988540E-03 after 976 steps, step: 0.39498E-04 mylbfgs> Energy and RMS force= -1037.105316 0.2635439085E-03 after 977 steps, step: 0.11812E-03 mylbfgs> Energy and RMS force= -1037.105316 0.3849098452E-03 after 978 steps, step: 0.28112E-03 mylbfgs> Energy and RMS force= -1037.105316 0.3181990973E-03 after 979 steps, step: 0.43225E-03 mylbfgs> Energy and RMS force= -1037.105316 0.4162292716E-03 after 980 steps, step: 0.65315E-03 mylbfgs> Energy and RMS force= -1037.105317 0.4328607062E-03 after 981 steps, step: 0.56371E-03 mylbfgs> Energy and RMS force= -1037.105317 0.2609980214E-03 after 982 steps, step: 0.34002E-04 mylbfgs> Energy and RMS force= -1037.105317 0.2424013366E-03 after 983 steps, step: 0.64615E-04 mylbfgs> Energy and RMS force= -1037.105317 0.3121585515E-03 after 984 steps, step: 0.18776E-03 mylbfgs> Energy and RMS force= -1037.105317 0.3112432595E-03 after 985 steps, step: 0.48863E-03 mylbfgs> Energy and RMS force= -1037.105317 0.3738698861E-03 after 986 steps, step: 0.39445E-03 mylbfgs> Energy and RMS force= -1037.105318 0.2870166587E-03 after 987 steps, step: 0.30534E-03 mylbfgs> Energy and RMS force= -1037.105318 0.3070218934E-03 after 988 steps, step: 0.33482E-03 mylbfgs> Energy and RMS force= -1037.105318 0.4824132855E-03 after 989 steps, step: 0.38722E-03 mylbfgs> Energy and RMS force= -1037.105318 0.2974378457E-03 after 990 steps, step: 0.19882E-03 mylbfgs> Energy and RMS force= -1037.105318 0.2609137431E-03 after 991 steps, step: 0.23422E-03 mylbfgs> Energy and RMS force= -1037.105319 0.3418926522E-03 after 992 steps, step: 0.23877E-03 mylbfgs> Energy and RMS force= -1037.105319 0.2651455298E-03 after 993 steps, step: 0.31555E-03 mylbfgs> Energy and RMS force= -1037.105319 0.3003003381E-03 after 994 steps, step: 0.42910E-03 mylbfgs> Energy and RMS force= -1037.105319 0.3652363702E-03 after 995 steps, step: 0.39204E-03 mylbfgs> Energy and RMS force= -1037.105319 0.2636437972E-03 after 996 steps, step: 0.11239E-03 mylbfgs> Energy and RMS force= -1037.105319 0.2604704415E-03 after 997 steps, step: 0.17240E-03 mylbfgs> Energy and RMS force= -1037.105320 0.3668965955E-03 after 998 steps, step: 0.26134E-03 mylbfgs> Energy and RMS force= -1037.105320 0.2907394509E-03 after 999 steps, step: 0.38455E-03 mylbfgs> Energy and RMS force= -1037.105320 0.2601623710E-03 after 1000 steps, step: 0.30523E-03 mylbfgs> Energy and RMS force= -1037.105320 0.2654850106E-03 after 1001 steps, step: 0.26915E-03 mylbfgs> Energy and RMS force= -1037.105320 0.3193314374E-03 after 1002 steps, step: 0.27775E-03 mylbfgs> Energy and RMS force= -1037.105320 0.3811671258E-03 after 1003 steps, step: 0.39805E-03 mylbfgs> Energy and RMS force= -1037.105321 0.3036960995E-03 after 1004 steps, step: 0.25416E-03 mylbfgs> Energy and RMS force= -1037.105321 0.2661082068E-03 after 1005 steps, step: 0.13964E-03 mylbfgs> Energy and RMS force= -1037.105321 0.3245948979E-03 after 1006 steps, step: 0.26161E-03 mylbfgs> Energy and RMS force= -1037.105321 0.4759183757E-03 after 1007 steps, step: 0.49567E-03 mylbfgs> Energy and RMS force= -1037.105321 0.2715563679E-03 after 1008 steps, step: 0.26741E-03 mylbfgs> Energy and RMS force= -1037.105321 0.2524417804E-03 after 1009 steps, step: 0.29651E-03 mylbfgs> Energy and RMS force= -1037.105322 0.3687196397E-03 after 1010 steps, step: 0.25488E-03 mylbfgs> Energy and RMS force= -1037.105322 0.4517882548E-03 after 1011 steps, step: 0.42382E-03 mylbfgs> Energy and RMS force= -1037.105322 0.3325511153E-03 after 1012 steps, step: 0.26735E-03 mylbfgs> Energy and RMS force= -1037.105322 0.2821345542E-03 after 1013 steps, step: 0.14775E-03 mylbfgs> Energy and RMS force= -1037.105322 0.3243567555E-03 after 1014 steps, step: 0.25424E-03 mylbfgs> Energy and RMS force= -1037.105322 0.5082273644E-03 after 1015 steps, step: 0.56956E-03 mylbfgs> Energy and RMS force= -1037.105323 0.2763326019E-03 after 1016 steps, step: 0.25285E-03 mylbfgs> Energy and RMS force= -1037.105323 0.2699649980E-03 after 1017 steps, step: 0.23595E-03 mylbfgs> Energy and RMS force= -1037.105323 0.3472506461E-03 after 1018 steps, step: 0.32206E-03 mylbfgs> Energy and RMS force= -1037.105323 0.6561801405E-03 after 1019 steps, step: 0.66613E-03 mylbfgs> Energy and RMS force= -1037.105323 0.3360705856E-03 after 1020 steps, step: 0.22112E-03 mylbfgs> Energy and RMS force= -1037.105324 0.2920321487E-03 after 1021 steps, step: 0.15872E-03 mylbfgs> Energy and RMS force= -1037.105324 0.4336818393E-03 after 1022 steps, step: 0.26267E-03 mylbfgs> Energy and RMS force= -1037.105324 0.6338505067E-03 after 1023 steps, step: 0.52575E-03 mylbfgs> Energy and RMS force= -1037.105324 0.3667865519E-03 after 1024 steps, step: 0.21807E-03 mylbfgs> Energy and RMS force= -1037.105324 0.3411711852E-03 after 1025 steps, step: 0.42873E-03 mylbfgs> Energy and RMS force= -1037.105325 0.4297998131E-03 after 1026 steps, step: 0.30570E-03 mylbfgs> Energy and RMS force= -1037.105325 0.3878753274E-03 after 1027 steps, step: 0.60618E-03 mylbfgs> Energy and RMS force= -1037.105325 0.3382135674E-03 after 1028 steps, step: 0.32394E-03 mylbfgs> Energy and RMS force= -1037.105325 0.3207392007E-03 after 1029 steps, step: 0.35063E-03 mylbfgs> Energy and RMS force= -1037.105325 0.7527410955E-03 after 1030 steps, step: 0.47715E-03 mylbfgs> Energy and RMS force= -1037.105326 0.3380133892E-03 after 1031 steps, step: 0.60264E-04 mylbfgs> Energy and RMS force= -1037.105326 0.2900154882E-03 after 1032 steps, step: 0.15641E-03 mylbfgs> Energy and RMS force= -1037.105326 0.3436045035E-03 after 1033 steps, step: 0.32651E-03 mylbfgs> Energy and RMS force= -1037.105326 0.6163088013E-03 after 1034 steps, step: 0.51560E-03 mylbfgs> Energy and RMS force= -1037.105326 0.3317380084E-03 after 1035 steps, step: 0.56703E-03 mylbfgs> Energy and RMS force= -1037.105326 0.2582889509E-03 after 1036 steps, step: 0.73384E-04 mylbfgs> Energy and RMS force= -1037.105326 0.3277700241E-03 after 1037 steps, step: 0.74055E-04 mylbfgs> Energy and RMS force= -1037.105327 0.3007873699E-03 after 1038 steps, step: 0.83118E-04 mylbfgs> Energy and RMS force= -1037.105327 0.3851848442E-03 after 1039 steps, step: 0.25207E-03 mylbfgs> Energy and RMS force= -1037.105327 0.4592456206E-03 after 1040 steps, step: 0.47474E-03 mylbfgs> Energy and RMS force= -1037.105327 0.1073289764E-02 after 1041 steps, step: 0.79735E-03 mylbfgs> Energy and RMS force= -1037.105327 0.3351472870E-03 after 1042 steps, step: 0.90938E-04 mylbfgs> Energy and RMS force= -1037.105327 0.2824184271E-03 after 1043 steps, step: 0.62630E-04 mylbfgs> Energy and RMS force= -1037.105327 0.4059343381E-03 after 1044 steps, step: 0.29019E-03 mylbfgs> Energy and RMS force= -1037.105328 0.3904260638E-03 after 1045 steps, step: 0.36849E-03 mylbfgs> Energy and RMS force= -1037.105328 0.5658002879E-03 after 1046 steps, step: 0.76857E-03 mylbfgs> Energy and RMS force= -1037.105328 0.1718519829E-02 after 1047 steps, step: 0.13382E-02 mylbfgs> Energy and RMS force= -1037.105328 0.2777213279E-03 after 1048 steps, step: 0.56248E-03 mylbfgs> Energy and RMS force= -1037.105328 0.2517316097E-03 after 1049 steps, step: 0.34452E-04 mylbfgs> Energy and RMS force= -1037.105329 0.3417923793E-03 after 1050 steps, step: 0.19045E-03 mylbfgs> Energy and RMS force= -1037.105329 0.7877938437E-03 after 1051 steps, step: 0.43087E-03 mylbfgs> Energy and RMS force= -1037.105329 0.4063535715E-03 after 1052 steps, step: 0.40760E-03 mylbfgs> Energy and RMS force= -1037.105329 0.3248589103E-03 after 1053 steps, step: 0.48702E-03 mylbfgs> Energy and RMS force= -1037.105329 0.3400063632E-03 after 1054 steps, step: 0.44888E-03 mylbfgs> Energy and RMS force= -1037.105330 0.5302818572E-03 after 1055 steps, step: 0.67129E-03 mylbfgs> Energy and RMS force= -1037.105330 0.5883354908E-03 after 1056 steps, step: 0.81401E-03 mylbfgs> Energy and RMS force= -1037.105330 0.3162181650E-03 after 1057 steps, step: 0.69970E-04 mylbfgs> Energy and RMS force= -1037.105330 0.3179864052E-03 after 1058 steps, step: 0.83866E-04 mylbfgs> Energy and RMS force= -1037.105330 0.3931865248E-03 after 1059 steps, step: 0.18353E-03 mylbfgs> Energy and RMS force= -1037.105331 0.5630195134E-03 after 1060 steps, step: 0.64669E-03 mylbfgs> Energy and RMS force= -1037.105331 0.4556130358E-03 after 1061 steps, step: 0.53839E-03 mylbfgs> Energy and RMS force= -1037.105331 0.3317317280E-03 after 1062 steps, step: 0.24571E-03 mylbfgs> Energy and RMS force= -1037.105331 0.3489206723E-03 after 1063 steps, step: 0.35447E-03 mylbfgs> Energy and RMS force= -1037.105331 0.5097600009E-03 after 1064 steps, step: 0.41403E-03 mylbfgs> Energy and RMS force= -1037.105332 0.3918685294E-03 after 1065 steps, step: 0.34975E-03 mylbfgs> Energy and RMS force= -1037.105332 0.4478880623E-03 after 1066 steps, step: 0.31030E-03 mylbfgs> Energy and RMS force= -1037.105332 0.4145210323E-03 after 1067 steps, step: 0.22394E-03 mylbfgs> Energy and RMS force= -1037.105332 0.3532633735E-03 after 1068 steps, step: 0.10212E-03 mylbfgs> Energy and RMS force= -1037.105332 0.5296134046E-03 after 1069 steps, step: 0.54358E-03 mylbfgs> Energy and RMS force= -1037.105332 0.6016698116E-03 after 1070 steps, step: 0.48284E-03 mylbfgs> Energy and RMS force= -1037.105332 0.3629527386E-03 after 1071 steps, step: 0.99662E-04 mylbfgs> Energy and RMS force= -1037.105333 0.2702407550E-03 after 1072 steps, step: 0.35866E-03 mylbfgs> Energy and RMS force= -1037.105333 0.3013615622E-03 after 1073 steps, step: 0.24745E-03 mylbfgs> Energy and RMS force= -1037.105333 0.7285147058E-03 after 1074 steps, step: 0.53103E-03 mylbfgs> Energy and RMS force= -1037.105333 0.2946983434E-03 after 1075 steps, step: 0.36286E-03 mylbfgs> Energy and RMS force= -1037.105333 0.2429271823E-03 after 1076 steps, step: 0.59030E-04 mylbfgs> Energy and RMS force= -1037.105333 0.3312779592E-03 after 1077 steps, step: 0.21797E-03 mylbfgs> Energy and RMS force= -1037.105333 0.8171852689E-03 after 1078 steps, step: 0.43040E-03 mylbfgs> Energy and RMS force= -1037.105334 0.3067224507E-03 after 1079 steps, step: 0.44176E-04 mylbfgs> Energy and RMS force= -1037.105334 0.2367969538E-03 after 1080 steps, step: 0.14737E-03 mylbfgs> Energy and RMS force= -1037.105334 0.3356221617E-03 after 1081 steps, step: 0.30682E-03 mylbfgs> Energy and RMS force= -1037.105334 0.3748705021E-03 after 1082 steps, step: 0.38599E-03 mylbfgs> Energy and RMS force= -1037.105334 0.1542179346E-02 after 1083 steps, step: 0.10464E-02 mylbfgs> Energy and RMS force= -1037.105334 0.3287727806E-03 after 1084 steps, step: 0.50936E-04 mylbfgs> Energy and RMS force= -1037.105335 0.2134576285E-03 after 1085 steps, step: 0.39399E-04 mylbfgs> Energy and RMS force= -1037.105335 0.2464210809E-03 after 1086 steps, step: 0.18435E-03 mylbfgs> Energy and RMS force= -1037.105335 0.2741823683E-03 after 1087 steps, step: 0.25889E-03 mylbfgs> Energy and RMS force= -1037.105335 0.1337736149E-02 after 1088 steps, step: 0.93029E-03 mylbfgs> Energy and RMS force= -1037.105335 0.2655726402E-03 after 1089 steps, step: 0.76786E-04 mylbfgs> Energy and RMS force= -1037.105335 0.2006230659E-03 after 1090 steps, step: 0.29997E-04 mylbfgs> Energy and RMS force= -1037.105335 0.2560909686E-03 after 1091 steps, step: 0.27596E-03 mylbfgs> Energy and RMS force= -1037.105335 0.3955965629E-03 after 1092 steps, step: 0.28349E-03 mylbfgs> Energy and RMS force= -1037.105336 0.6235805741E-03 after 1093 steps, step: 0.76394E-03 mylbfgs> Energy and RMS force= -1037.105336 0.2650409158E-03 after 1094 steps, step: 0.14937E-03 mylbfgs> Energy and RMS force= -1037.105336 0.2495615702E-03 after 1095 steps, step: 0.41349E-04 mylbfgs> Energy and RMS force= -1037.105336 0.3103527816E-03 after 1096 steps, step: 0.15458E-03 mylbfgs> Energy and RMS force= -1037.105336 0.8376652167E-03 after 1097 steps, step: 0.56891E-03 mylbfgs> Energy and RMS force= -1037.105336 0.3160212261E-03 after 1098 steps, step: 0.81923E-04 mylbfgs> Energy and RMS force= -1037.105336 0.2436659356E-03 after 1099 steps, step: 0.18591E-03 mylbfgs> Energy and RMS force= -1037.105336 0.3003591261E-03 after 1100 steps, step: 0.28236E-03 mylbfgs> Energy and RMS force= -1037.105337 0.6509330383E-03 after 1101 steps, step: 0.45852E-03 mylbfgs> Energy and RMS force= -1037.105337 0.3588499459E-03 after 1102 steps, step: 0.35912E-03 mylbfgs> Energy and RMS force= -1037.105337 0.2833842558E-03 after 1103 steps, step: 0.31734E-03 mylbfgs> Energy and RMS force= -1037.105337 0.3823084424E-03 after 1104 steps, step: 0.28791E-03 mylbfgs> Energy and RMS force= -1037.105337 0.7150551631E-03 after 1105 steps, step: 0.50780E-03 mylbfgs> Energy and RMS force= -1037.105337 0.3132152130E-03 after 1106 steps, step: 0.44032E-04 mylbfgs> Energy and RMS force= -1037.105338 0.2910388581E-03 after 1107 steps, step: 0.15504E-03 mylbfgs> Energy and RMS force= -1037.105338 0.3264378575E-03 after 1108 steps, step: 0.25666E-03 mylbfgs> Energy and RMS force= -1037.105338 0.3318580889E-03 after 1109 steps, step: 0.49514E-03 mylbfgs> Energy and RMS force= -1037.105338 0.9367327653E-03 after 1110 steps, step: 0.10870E-02 mylbfgs> Energy and RMS force= -1037.105338 0.3040526906E-03 after 1111 steps, step: 0.53488E-03 mylbfgs> Energy and RMS force= -1037.105338 0.2231511807E-03 after 1112 steps, step: 0.11443E-03 mylbfgs> Energy and RMS force= -1037.105339 0.4017096255E-03 after 1113 steps, step: 0.61370E-04 mylbfgs> Energy and RMS force= -1037.105339 0.3535069609E-03 after 1114 steps, step: 0.31018E-03 mylbfgs> Energy and RMS force= -1037.105339 0.3057200046E-03 after 1115 steps, step: 0.18160E-03 mylbfgs> Energy and RMS force= -1037.105339 0.4950836854E-03 after 1116 steps, step: 0.72500E-03 mylbfgs> Energy and RMS force= -1037.105339 0.8036238471E-03 after 1117 steps, step: 0.57695E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2537084419E-03 after 1118 steps, step: 0.23452E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2072629006E-03 after 1119 steps, step: 0.25848E-04 mylbfgs> Energy and RMS force= -1037.105339 0.3267895897E-03 after 1120 steps, step: 0.19736E-03 mylbfgs> Energy and RMS force= -1037.105340 0.3597337695E-03 after 1121 steps, step: 0.33670E-03 mylbfgs> Energy and RMS force= -1037.105340 0.1033139398E-02 after 1122 steps, step: 0.89341E-03 mylbfgs> Energy and RMS force= -1037.105340 0.3035109228E-03 after 1123 steps, step: 0.36901E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2185679994E-03 after 1124 steps, step: 0.75639E-04 mylbfgs> Energy and RMS force= -1037.105340 0.3075022189E-03 after 1125 steps, step: 0.23620E-03 mylbfgs> Energy and RMS force= -1037.105340 0.6845167430E-03 after 1126 steps, step: 0.37819E-03 mylbfgs> Energy and RMS force= -1037.105340 0.3451851407E-03 after 1127 steps, step: 0.14699E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2552787178E-03 after 1128 steps, step: 0.27004E-03 mylbfgs> Energy and RMS force= -1037.105341 0.3045097753E-03 after 1129 steps, step: 0.26202E-03 mylbfgs> Energy and RMS force= -1037.105341 0.3410541082E-03 after 1130 steps, step: 0.48452E-03 mylbfgs> Energy and RMS force= -1037.105340 0.1944708002E-02 after 1131 steps, step: 0.10821E-02 mylbfgs> Energy and RMS force= -1037.105341 0.2546752284E-03 after 1132 steps, step: 0.45109E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2085420536E-03 after 1133 steps, step: 0.23600E-04 mylbfgs> Energy and RMS force= -1037.105341 0.2657974027E-03 after 1134 steps, step: 0.16656E-03 mylbfgs> Energy and RMS force= -1037.105341 0.5847096892E-03 after 1135 steps, step: 0.32590E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2818947869E-03 after 1136 steps, step: 0.25484E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2046169041E-03 after 1137 steps, step: 0.26880E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2711821865E-03 after 1138 steps, step: 0.23634E-03 mylbfgs> Energy and RMS force= -1037.105342 0.4604179121E-03 after 1139 steps, step: 0.40957E-03 mylbfgs> Energy and RMS force= -1037.105342 0.3023427372E-03 after 1140 steps, step: 0.20337E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2671457112E-03 after 1141 steps, step: 0.21241E-03 mylbfgs> Energy and RMS force= -1037.105342 0.3843226358E-03 after 1142 steps, step: 0.19908E-03 mylbfgs> Energy and RMS force= -1037.105342 0.3481482889E-03 after 1143 steps, step: 0.29741E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2724739603E-03 after 1144 steps, step: 0.16392E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3208058192E-03 after 1145 steps, step: 0.46142E-03 mylbfgs> Energy and RMS force= -1037.105343 0.6741013466E-03 after 1146 steps, step: 0.43696E-03 mylbfgs> Energy and RMS force= -1037.105343 0.2869589165E-03 after 1147 steps, step: 0.16868E-04 mylbfgs> Energy and RMS force= -1037.105343 0.2147672943E-03 after 1148 steps, step: 0.80168E-04 mylbfgs> Energy and RMS force= -1037.105343 0.3150433642E-03 after 1149 steps, step: 0.19562E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3770631959E-03 after 1150 steps, step: 0.32437E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1423661743E-02 after 1151 steps, step: 0.92660E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3451399529E-03 after 1152 steps, step: 0.32747E-04 mylbfgs> Energy and RMS force= -1037.105343 0.2133407595E-03 after 1153 steps, step: 0.69355E-04 mylbfgs> Energy and RMS force= -1037.105344 0.2525815460E-03 after 1154 steps, step: 0.25381E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2785470871E-03 after 1155 steps, step: 0.27233E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1285861897E-02 after 1156 steps, step: 0.92207E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2665842360E-03 after 1157 steps, step: 0.84365E-04 mylbfgs> Energy and RMS force= -1037.105344 0.2018689265E-03 after 1158 steps, step: 0.32962E-04 mylbfgs> Energy and RMS force= -1037.105344 0.2504087313E-03 after 1159 steps, step: 0.19721E-03 mylbfgs> Energy and RMS force= -1037.105344 0.7035853932E-03 after 1160 steps, step: 0.34478E-03 mylbfgs> Energy and RMS force= -1037.105344 0.3125528851E-03 after 1161 steps, step: 0.16484E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2263013552E-03 after 1162 steps, step: 0.25832E-03 mylbfgs> Energy and RMS force= -1037.105345 0.2717925625E-03 after 1163 steps, step: 0.27717E-03 mylbfgs> Energy and RMS force= -1037.105345 0.2863802759E-03 after 1164 steps, step: 0.37844E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1285632511E-02 after 1165 steps, step: 0.86273E-03 mylbfgs> Energy and RMS force= -1037.105345 0.2756302592E-03 after 1166 steps, step: 0.13540E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1889398880E-03 after 1167 steps, step: 0.45987E-04 mylbfgs> Energy and RMS force= -1037.105345 0.2712440274E-03 after 1168 steps, step: 0.18958E-03 mylbfgs> Energy and RMS force= -1037.105345 0.6022331458E-03 after 1169 steps, step: 0.34321E-03 mylbfgs> Energy and RMS force= -1037.105345 0.3450067121E-03 after 1170 steps, step: 0.19651E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2699743663E-03 after 1171 steps, step: 0.44750E-03 mylbfgs> Energy and RMS force= -1037.105346 0.3330221834E-03 after 1172 steps, step: 0.34007E-03 mylbfgs> Energy and RMS force= -1037.105346 0.8337077456E-03 after 1173 steps, step: 0.67979E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2838125061E-03 after 1174 steps, step: 0.13523E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2175907648E-03 after 1175 steps, step: 0.21142E-04 mylbfgs> Energy and RMS force= -1037.105346 0.2684168007E-03 after 1176 steps, step: 0.11957E-03 mylbfgs> Energy and RMS force= -1037.105346 0.3577070998E-03 after 1177 steps, step: 0.30401E-03 mylbfgs> Energy and RMS force= -1037.105346 0.4963894251E-03 after 1178 steps, step: 0.58185E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2328120848E-03 after 1179 steps, step: 0.81726E-04 mylbfgs> Energy and RMS force= -1037.105347 0.2542068200E-03 after 1180 steps, step: 0.10954E-03 mylbfgs> Energy and RMS force= -1037.105347 0.3344586882E-03 after 1181 steps, step: 0.21448E-03 mylbfgs> Energy and RMS force= -1037.105347 0.6772517839E-03 after 1182 steps, step: 0.46681E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2668180506E-03 after 1183 steps, step: 0.18623E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2058302080E-03 after 1184 steps, step: 0.11202E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2511730261E-03 after 1185 steps, step: 0.15170E-03 mylbfgs> Energy and RMS force= -1037.105347 0.4004732211E-03 after 1186 steps, step: 0.31444E-03 mylbfgs> Energy and RMS force= -1037.105347 0.3156098462E-03 after 1187 steps, step: 0.35024E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1947277318E-03 after 1188 steps, step: 0.62834E-04 mylbfgs> Energy and RMS force= -1037.105347 0.2394413711E-03 after 1189 steps, step: 0.12547E-03 mylbfgs> Energy and RMS force= -1037.105347 0.3573521763E-03 after 1190 steps, step: 0.14163E-03 mylbfgs> Energy and RMS force= -1037.105347 0.3073258470E-03 after 1191 steps, step: 0.18623E-03 mylbfgs> Energy and RMS force= -1037.105348 0.4867607570E-03 after 1192 steps, step: 0.52207E-03 mylbfgs> Energy and RMS force= -1037.105348 0.4131244611E-03 after 1193 steps, step: 0.41260E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2204133180E-03 after 1194 steps, step: 0.10902E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2024803348E-03 after 1195 steps, step: 0.37818E-04 mylbfgs> Energy and RMS force= -1037.105348 0.2515895573E-03 after 1196 steps, step: 0.17328E-03 mylbfgs> Energy and RMS force= -1037.105348 0.6998079221E-03 after 1197 steps, step: 0.40304E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2306054127E-03 after 1198 steps, step: 0.17572E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1761802691E-03 after 1199 steps, step: 0.11968E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2242890227E-03 after 1200 steps, step: 0.21974E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2747229737E-03 after 1201 steps, step: 0.24820E-03 mylbfgs> Energy and RMS force= -1037.105348 0.5679338931E-03 after 1202 steps, step: 0.48084E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1705308236E-03 after 1203 steps, step: 0.14278E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1594259301E-03 after 1204 steps, step: 0.49225E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1970408489E-03 after 1205 steps, step: 0.48067E-04 mylbfgs> Energy and RMS force= -1037.105349 0.5783763460E-03 after 1206 steps, step: 0.21049E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1998565321E-03 after 1207 steps, step: 0.10274E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1440772215E-03 after 1208 steps, step: 0.13087E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1886258523E-03 after 1209 steps, step: 0.19722E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2136779205E-03 after 1210 steps, step: 0.19579E-03 mylbfgs> Energy and RMS force= -1037.105349 0.7674933947E-03 after 1211 steps, step: 0.42076E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1987165667E-03 after 1212 steps, step: 0.31665E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1343308487E-03 after 1213 steps, step: 0.63992E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1666763202E-03 after 1214 steps, step: 0.43453E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1831712561E-03 after 1215 steps, step: 0.13823E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1034061718E-02 after 1216 steps, step: 0.42586E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1531310411E-03 after 1217 steps, step: 0.43981E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1258967197E-03 after 1218 steps, step: 0.42875E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1704109741E-03 after 1219 steps, step: 0.15627E-03 mylbfgs> Energy and RMS force= -1037.105349 0.4992958224E-03 after 1220 steps, step: 0.19076E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1935330440E-03 after 1221 steps, step: 0.21244E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1412619585E-03 after 1222 steps, step: 0.35446E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1990623099E-03 after 1223 steps, step: 0.91907E-04 mylbfgs> Energy and RMS force= -1037.105349 0.2154774015E-03 after 1224 steps, step: 0.18428E-03 mylbfgs> Energy and RMS force= -1037.105349 0.5840959953E-03 after 1225 steps, step: 0.40216E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1754898110E-03 after 1226 steps, step: 0.20284E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1287140309E-03 after 1227 steps, step: 0.26221E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1684443297E-03 after 1228 steps, step: 0.66341E-04 mylbfgs> Energy and RMS force= -1037.105350 0.3956812169E-03 after 1229 steps, step: 0.18087E-03 mylbfgs> Energy and RMS force= -1037.105350 0.2045035622E-03 after 1230 steps, step: 0.61917E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1535098380E-03 after 1231 steps, step: 0.13682E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1734496320E-03 after 1232 steps, step: 0.12211E-03 mylbfgs> Energy and RMS force= -1037.105350 0.3682806067E-03 after 1233 steps, step: 0.24990E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1983373928E-03 after 1234 steps, step: 0.22499E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1538441068E-03 after 1235 steps, step: 0.75632E-04 mylbfgs> Energy and RMS force= -1037.105350 0.2495457097E-03 after 1236 steps, step: 0.11164E-03 mylbfgs> Energy and RMS force= -1037.105350 0.3020717949E-03 after 1237 steps, step: 0.14071E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1733928375E-03 after 1238 steps, step: 0.26271E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1490719051E-03 after 1239 steps, step: 0.11643E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1684165543E-03 after 1240 steps, step: 0.10492E-03 mylbfgs> Energy and RMS force= -1037.105350 0.6221814260E-03 after 1241 steps, step: 0.26741E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1665702710E-03 after 1242 steps, step: 0.11277E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1187997696E-03 after 1243 steps, step: 0.33295E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1537707189E-03 after 1244 steps, step: 0.79615E-04 mylbfgs> Energy and RMS force= -1037.105350 0.3040423411E-03 after 1245 steps, step: 0.14972E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1803737730E-03 after 1246 steps, step: 0.13699E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1362670702E-03 after 1247 steps, step: 0.13876E-03 mylbfgs> Energy and RMS force= -1037.105350 0.2402352307E-03 after 1248 steps, step: 0.15386E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1641329499E-03 after 1249 steps, step: 0.84410E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1464489809E-03 after 1250 steps, step: 0.65660E-04 mylbfgs> Energy and RMS force= -1037.105351 0.2035020310E-03 after 1251 steps, step: 0.13884E-03 mylbfgs> Energy and RMS force= -1037.105351 0.3849184055E-03 after 1252 steps, step: 0.18174E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1500829666E-03 after 1253 steps, step: 0.24716E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1251637316E-03 after 1254 steps, step: 0.36623E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1565485352E-03 after 1255 steps, step: 0.87911E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1624737138E-03 after 1256 steps, step: 0.11903E-03 mylbfgs> Energy and RMS force= -1037.105351 0.6527303467E-03 after 1257 steps, step: 0.33991E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1257957021E-03 after 1258 steps, step: 0.76338E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1028477699E-03 after 1259 steps, step: 0.12432E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1354431446E-03 after 1260 steps, step: 0.78816E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1549308818E-03 after 1261 steps, step: 0.11996E-03 mylbfgs> Energy and RMS force= -1037.105351 0.6743623083E-03 after 1262 steps, step: 0.32746E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1225439026E-03 after 1263 steps, step: 0.53558E-04 mylbfgs> Energy and RMS force= -1037.105351 0.9533912804E-04 after 1264 steps, step: 0.14831E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1182477958E-03 after 1265 steps, step: 0.81214E-04 mylbfgs> Energy and RMS force= -1037.105351 0.2083961249E-03 after 1266 steps, step: 0.86123E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1246377083E-03 after 1267 steps, step: 0.12097E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1014934757E-03 after 1268 steps, step: 0.88516E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1936698787E-03 after 1269 steps, step: 0.12329E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1711188425E-03 after 1270 steps, step: 0.96044E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1193900616E-03 after 1271 steps, step: 0.23601E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1319209321E-03 after 1272 steps, step: 0.92164E-04 mylbfgs> Energy and RMS force= -1037.105351 0.2223782925E-03 after 1273 steps, step: 0.81572E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1417400058E-03 after 1274 steps, step: 0.33903E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1065483837E-03 after 1275 steps, step: 0.11164E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1182138681E-03 after 1276 steps, step: 0.56018E-04 mylbfgs> Energy and RMS force= -1037.105351 0.2479015727E-03 after 1277 steps, step: 0.16037E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1270178219E-03 after 1278 steps, step: 0.96425E-04 mylbfgs> Energy and RMS force= -1037.105351 0.8709872153E-04 after 1279 steps, step: 0.28631E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1055395982E-03 after 1280 steps, step: 0.34627E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1921675504E-03 after 1281 steps, step: 0.67954E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1351833062E-03 after 1282 steps, step: 0.82208E-04 mylbfgs> Energy and RMS force= -1037.105351 0.9916271635E-04 after 1283 steps, step: 0.14035E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1433904457E-03 after 1284 steps, step: 0.11997E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1259600852E-03 after 1285 steps, step: 0.80110E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1174384842E-03 after 1286 steps, step: 0.72958E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1516304904E-03 after 1287 steps, step: 0.78737E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1177768484E-03 after 1288 steps, step: 0.43818E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1370025837E-03 after 1289 steps, step: 0.84645E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1964180828E-03 after 1290 steps, step: 0.10736E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1076698207E-03 after 1291 steps, step: 0.46661E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1146928755E-03 after 1292 steps, step: 0.89184E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1375044320E-03 after 1293 steps, step: 0.70805E-04 mylbfgs> Energy and RMS force= -1037.105352 0.2124358095E-03 after 1294 steps, step: 0.14635E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1788822458E-03 after 1295 steps, step: 0.14399E-03 mylbfgs> Energy and RMS force= -1037.105352 0.8625504784E-04 after 1296 steps, step: 0.35993E-04 mylbfgs> Energy and RMS force= -1037.105352 0.9911065508E-04 after 1297 steps, step: 0.19274E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1207795752E-03 after 1298 steps, step: 0.37295E-04 mylbfgs> Energy and RMS force= -1037.105352 0.2804590929E-03 after 1299 steps, step: 0.13108E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1019190413E-03 after 1300 steps, step: 0.88804E-04 mylbfgs> Energy and RMS force= -1037.105352 0.7846889866E-04 after 1301 steps, step: 0.46711E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1072513066E-03 after 1302 steps, step: 0.75311E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1618210442E-03 after 1303 steps, step: 0.76450E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1276002957E-03 after 1304 steps, step: 0.86583E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1163943696E-03 after 1305 steps, step: 0.79715E-04 mylbfgs> Energy and RMS force= -1037.105352 0.2227763556E-03 after 1306 steps, step: 0.10296E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1272624755E-03 after 1307 steps, step: 0.13520E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1197382021E-03 after 1308 steps, step: 0.42585E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1269647743E-03 after 1309 steps, step: 0.10404E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1524624911E-03 after 1310 steps, step: 0.14713E-03 mylbfgs> Energy and RMS force= -1037.105352 0.2212412693E-03 after 1311 steps, step: 0.20643E-03 mylbfgs> Energy and RMS force= -1037.105352 0.8184621804E-04 after 1312 steps, step: 0.59594E-04 mylbfgs> Energy and RMS force= -1037.105352 0.8677442634E-04 after 1313 steps, step: 0.27023E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1146193695E-03 after 1314 steps, step: 0.23361E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1466242515E-03 after 1315 steps, step: 0.92804E-04 mylbfgs> Energy and RMS force= -1037.105352 0.4805040721E-03 after 1316 steps, step: 0.26122E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1011873535E-03 after 1317 steps, step: 0.33862E-04 mylbfgs> Energy and RMS force= -1037.105352 0.8035479335E-04 after 1318 steps, step: 0.39044E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1066408020E-03 after 1319 steps, step: 0.11033E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1430287817E-03 after 1320 steps, step: 0.96350E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1828211025E-03 after 1321 steps, step: 0.18177E-03 mylbfgs> Energy and RMS force= -1037.105352 0.8657236753E-04 after 1322 steps, step: 0.31659E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1010082172E-03 after 1323 steps, step: 0.31401E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1274845976E-03 after 1324 steps, step: 0.36434E-04 mylbfgs> Energy and RMS force= -1037.105352 0.2587218886E-03 after 1325 steps, step: 0.14225E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1124532581E-03 after 1326 steps, step: 0.93540E-04 mylbfgs> Energy and RMS force= -1037.105352 0.9910933272E-04 after 1327 steps, step: 0.10560E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1243393892E-03 after 1328 steps, step: 0.11051E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1986414855E-03 after 1329 steps, step: 0.14445E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1284103130E-03 after 1330 steps, step: 0.12230E-03 mylbfgs> Energy and RMS force= -1037.105352 0.9444905779E-04 after 1331 steps, step: 0.21125E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1489896688E-03 after 1332 steps, step: 0.37619E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1792224247E-03 after 1333 steps, step: 0.62698E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1312949459E-03 after 1334 steps, step: 0.68364E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1130332919E-03 after 1335 steps, step: 0.23176E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1723861274E-03 after 1336 steps, step: 0.95025E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1256680925E-03 after 1337 steps, step: 0.33518E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9300219087E-04 after 1338 steps, step: 0.78834E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1345297709E-03 after 1339 steps, step: 0.42121E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1135852719E-03 after 1340 steps, step: 0.57230E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1379294058E-03 after 1341 steps, step: 0.14017E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2184375061E-03 after 1342 steps, step: 0.15951E-03 mylbfgs> Energy and RMS force= -1037.105353 0.7864856037E-04 after 1343 steps, step: 0.35891E-04 mylbfgs> Energy and RMS force= -1037.105353 0.6988286572E-04 after 1344 steps, step: 0.93887E-05 mylbfgs> Energy and RMS force= -1037.105353 0.9700513828E-04 after 1345 steps, step: 0.45266E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1614375692E-03 after 1346 steps, step: 0.82770E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9695906450E-04 after 1347 steps, step: 0.10199E-03 mylbfgs> Energy and RMS force= -1037.105353 0.7688329193E-04 after 1348 steps, step: 0.56816E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1153881816E-03 after 1349 steps, step: 0.10307E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1951488469E-03 after 1350 steps, step: 0.11513E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1108930923E-03 after 1351 steps, step: 0.28666E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8481069275E-04 after 1352 steps, step: 0.51841E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9672549839E-04 after 1353 steps, step: 0.48473E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1492487686E-03 after 1354 steps, step: 0.12582E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1602429331E-03 after 1355 steps, step: 0.16723E-03 mylbfgs> Energy and RMS force= -1037.105353 0.8069425513E-04 after 1356 steps, step: 0.13085E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8563894849E-04 after 1357 steps, step: 0.30142E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1012012628E-03 after 1358 steps, step: 0.48024E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1788359800E-03 after 1359 steps, step: 0.14540E-03 mylbfgs> Energy and RMS force= -1037.105353 0.7675131554E-04 after 1360 steps, step: 0.49267E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8226620339E-04 after 1361 steps, step: 0.33571E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9349177500E-04 after 1362 steps, step: 0.58677E-04 mylbfgs> Energy and RMS force= -1037.105353 0.2654677167E-03 after 1363 steps, step: 0.12833E-03 mylbfgs> Energy and RMS force= -1037.105353 0.8891403818E-04 after 1364 steps, step: 0.21686E-04 mylbfgs> Energy and RMS force= -1037.105353 0.6510391867E-04 after 1365 steps, step: 0.22106E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8795916854E-04 after 1366 steps, step: 0.52494E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9440359979E-04 after 1367 steps, step: 0.75632E-04 mylbfgs> Energy and RMS force= -1037.105353 0.2636101714E-03 after 1368 steps, step: 0.18191E-03 mylbfgs> Energy and RMS force= -1037.105353 0.8566483800E-04 after 1369 steps, step: 0.92027E-04 mylbfgs> Energy and RMS force= -1037.105353 0.6817374485E-04 after 1370 steps, step: 0.26246E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8867939991E-04 after 1371 steps, step: 0.64245E-04 mylbfgs> Energy and RMS force= -1037.105353 0.2275282331E-03 after 1372 steps, step: 0.12654E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1089929180E-03 after 1373 steps, step: 0.61607E-04 mylbfgs> Energy and RMS force= -1037.105353 0.7354362159E-04 after 1374 steps, step: 0.86207E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8763433025E-04 after 1375 steps, step: 0.76624E-04 mylbfgs> Energy and RMS force= -1037.105353 0.2390568341E-03 after 1376 steps, step: 0.13848E-03 mylbfgs> Energy and RMS force= -1037.105353 0.9174097060E-04 after 1377 steps, step: 0.27961E-04 mylbfgs> Energy and RMS force= -1037.105353 0.7143882490E-04 after 1378 steps, step: 0.25512E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9500257999E-04 after 1379 steps, step: 0.53115E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1090743635E-03 after 1380 steps, step: 0.98090E-04 mylbfgs> Energy and RMS force= -1037.105353 0.4704175584E-03 after 1381 steps, step: 0.30944E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1070949391E-03 after 1382 steps, step: 0.14983E-04 mylbfgs> Energy and RMS force= -1037.105353 0.7865930745E-04 after 1383 steps, step: 0.24011E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1063998816E-03 after 1384 steps, step: 0.12438E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1458526054E-03 after 1385 steps, step: 0.15654E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2047529437E-03 after 1386 steps, step: 0.28891E-03 mylbfgs> Energy and RMS force= -1037.105353 0.7985743554E-04 after 1387 steps, step: 0.37447E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8740740222E-04 after 1388 steps, step: 0.13790E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1095471527E-03 after 1389 steps, step: 0.46106E-04 mylbfgs> Energy and RMS force= -1037.105353 0.2805658309E-03 after 1390 steps, step: 0.16208E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1012527680E-03 after 1391 steps, step: 0.73780E-04 mylbfgs> Energy and RMS force= -1037.105353 0.7368682367E-04 after 1392 steps, step: 0.67285E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9259211672E-04 after 1393 steps, step: 0.10123E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1088942830E-03 after 1394 steps, step: 0.11532E-03 mylbfgs> Energy and RMS force= -1037.105353 0.3667826259E-03 after 1395 steps, step: 0.24023E-03 mylbfgs> Energy and RMS force= -1037.105353 0.8868990711E-04 after 1396 steps, step: 0.58844E-04 mylbfgs> Energy and RMS force= -1037.105353 0.6729354068E-04 after 1397 steps, step: 0.23769E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9188418723E-04 after 1398 steps, step: 0.26870E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1114218770E-03 after 1399 steps, step: 0.79725E-04 mylbfgs> Energy and RMS force= -1037.105353 0.3602681351E-03 after 1400 steps, step: 0.23991E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9998468392E-04 after 1401 steps, step: 0.66389E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6698480934E-04 after 1402 steps, step: 0.52131E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9265300796E-04 after 1403 steps, step: 0.11439E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1116166736E-03 after 1404 steps, step: 0.11212E-03 mylbfgs> Energy and RMS force= -1037.105354 0.3755203042E-03 after 1405 steps, step: 0.28199E-03 mylbfgs> Energy and RMS force= -1037.105354 0.8853465006E-04 after 1406 steps, step: 0.74456E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6759794550E-04 after 1407 steps, step: 0.26154E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9190323928E-04 after 1408 steps, step: 0.29427E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1092197596E-03 after 1409 steps, step: 0.85810E-04 mylbfgs> Energy and RMS force= -1037.105354 0.4050097988E-03 after 1410 steps, step: 0.28063E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9046050778E-04 after 1411 steps, step: 0.32263E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6718776578E-04 after 1412 steps, step: 0.37527E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9437697524E-04 after 1413 steps, step: 0.11794E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1161588333E-03 after 1414 steps, step: 0.11769E-03 mylbfgs> Energy and RMS force= -1037.105354 0.3977336496E-03 after 1415 steps, step: 0.28979E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9778492889E-04 after 1416 steps, step: 0.46533E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6954743300E-04 after 1417 steps, step: 0.23643E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9099470967E-04 after 1418 steps, step: 0.39487E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1141986872E-03 after 1419 steps, step: 0.89471E-04 mylbfgs> Energy and RMS force= -1037.105354 0.2699707781E-03 after 1420 steps, step: 0.28084E-03 mylbfgs> Energy and RMS force= -1037.105354 0.8469066957E-04 after 1421 steps, step: 0.28008E-04 mylbfgs> Energy and RMS force= -1037.105354 0.7622509835E-04 after 1422 steps, step: 0.38352E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9428445560E-04 after 1423 steps, step: 0.86944E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1276898539E-03 after 1424 steps, step: 0.12503E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1771665344E-03 after 1425 steps, step: 0.21000E-03 mylbfgs> Energy and RMS force= -1037.105354 0.6958296433E-04 after 1426 steps, step: 0.32619E-04 mylbfgs> Energy and RMS force= -1037.105354 0.7347257555E-04 after 1427 steps, step: 0.18889E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9092190846E-04 after 1428 steps, step: 0.42653E-04 mylbfgs> Energy and RMS force= -1037.105354 0.2300809490E-03 after 1429 steps, step: 0.14007E-03 mylbfgs> Energy and RMS force= -1037.105354 0.8334186655E-04 after 1430 steps, step: 0.65236E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6462409869E-04 after 1431 steps, step: 0.53819E-04 mylbfgs> Energy and RMS force= -1037.105354 0.8452143803E-04 after 1432 steps, step: 0.84775E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9550254682E-04 after 1433 steps, step: 0.93374E-04 mylbfgs> Energy and RMS force= -1037.105354 0.3154062489E-03 after 1434 steps, step: 0.19748E-03 mylbfgs> Energy and RMS force= -1037.105354 0.7678385997E-04 after 1435 steps, step: 0.29672E-04 mylbfgs> Energy and RMS force= -1037.105354 0.5560911953E-04 after 1436 steps, step: 0.17945E-04 mylbfgs> Energy and RMS force= -1037.105354 0.7774528613E-04 after 1437 steps, step: 0.26482E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1094806275E-03 after 1438 steps, step: 0.72312E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1220274966E-03 after 1439 steps, step: 0.16842E-03 mylbfgs> Energy and RMS force= -1037.105354 0.7400471558E-04 after 1440 steps, step: 0.74129E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9111624326E-04 after 1441 steps, step: 0.93195E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1159193428E-03 after 1442 steps, step: 0.73787E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1045120087E-03 after 1443 steps, step: 0.12427E-03 mylbfgs> Energy and RMS force= -1037.105354 0.7596264118E-04 after 1444 steps, step: 0.58236E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9673346755E-04 after 1445 steps, step: 0.65688E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1239461088E-03 after 1446 steps, step: 0.64291E-04 mylbfgs> Energy and RMS force= -1037.105354 0.8566810426E-04 after 1447 steps, step: 0.52820E-04 mylbfgs> Energy and RMS force= -1037.105354 0.8653435552E-04 after 1448 steps, step: 0.13832E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1108524949E-03 after 1449 steps, step: 0.86752E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1177906477E-03 after 1450 steps, step: 0.12587E-03 mylbfgs> Energy and RMS force= -1037.105354 0.3517936404E-03 after 1451 steps, step: 0.28833E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1004552188E-03 after 1452 steps, step: 0.31622E-04 mylbfgs> Energy and RMS force= -1037.105354 0.7266888116E-04 after 1453 steps, step: 0.22168E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9482902372E-04 after 1454 steps, step: 0.52232E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1039029064E-03 after 1455 steps, step: 0.12897E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2993870207E-03 after 1456 steps, step: 0.29686E-03 mylbfgs> Energy and RMS force= -1037.105354 0.6971688662E-04 after 1457 steps, step: 0.42595E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6348719000E-04 after 1458 steps, step: 0.14720E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9664331853E-04 after 1459 steps, step: 0.81355E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1594040851E-03 after 1460 steps, step: 0.11542E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9999922079E-04 after 1461 steps, step: 0.13186E-03 mylbfgs> Energy and RMS force= -1037.105354 0.7604040575E-04 after 1462 steps, step: 0.84470E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1238146026E-03 after 1463 steps, step: 0.11530E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1349204610E-03 after 1464 steps, step: 0.11324E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9681359784E-04 after 1465 steps, step: 0.69246E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1239709598E-03 after 1466 steps, step: 0.15194E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1256324729E-03 after 1467 steps, step: 0.76710E-04 mylbfgs> Energy and RMS force= -1037.105354 0.9182574298E-04 after 1468 steps, step: 0.15210E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6767653976E-04 after 1469 steps, step: 0.99472E-04 mylbfgs> Energy and RMS force= -1037.105354 0.8033932910E-04 after 1470 steps, step: 0.58766E-04 mylbfgs> Energy and RMS force= -1037.105354 0.8393088989E-04 after 1471 steps, step: 0.17056E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2036316809E-03 after 1472 steps, step: 0.12287E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9398804695E-04 after 1473 steps, step: 0.18561E-04 mylbfgs> Energy and RMS force= -1037.105354 0.6926257904E-04 after 1474 steps, step: 0.35239E-04 mylbfgs> Energy and RMS force= -1037.105354 0.8541279945E-04 after 1475 steps, step: 0.69511E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1126482083E-03 after 1476 steps, step: 0.15001E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2995604865E-03 after 1477 steps, step: 0.29925E-03 mylbfgs> Energy and RMS force= -1037.105355 0.6690403731E-04 after 1478 steps, step: 0.77755E-04 mylbfgs> Energy and RMS force= -1037.105355 0.5770912770E-04 after 1479 steps, step: 0.59808E-05 mylbfgs> Energy and RMS force= -1037.105355 0.7494701263E-04 after 1480 steps, step: 0.48863E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1434238085E-03 after 1481 steps, step: 0.94405E-04 mylbfgs> Energy and RMS force= -1037.105355 0.7749802143E-04 after 1482 steps, step: 0.99869E-04 mylbfgs> Energy and RMS force= -1037.105355 0.6453620925E-04 after 1483 steps, step: 0.75899E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9786693124E-04 after 1484 steps, step: 0.10301E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1395655859E-03 after 1485 steps, step: 0.13278E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9454470853E-04 after 1486 steps, step: 0.59492E-04 mylbfgs> Energy and RMS force= -1037.105355 0.8112299105E-04 after 1487 steps, step: 0.95449E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1269286832E-03 after 1488 steps, step: 0.77875E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9700651070E-04 after 1489 steps, step: 0.72785E-04 mylbfgs> Energy and RMS force= -1037.105355 0.8986635113E-04 after 1490 steps, step: 0.14579E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1584718260E-03 after 1491 steps, step: 0.13663E-03 mylbfgs> Energy and RMS force= -1037.105355 0.8142228255E-04 after 1492 steps, step: 0.81551E-05 mylbfgs> Energy and RMS force= -1037.105355 0.7230897558E-04 after 1493 steps, step: 0.30893E-04 mylbfgs> Energy and RMS force= -1037.105355 0.8736562785E-04 after 1494 steps, step: 0.63557E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1030744305E-03 after 1495 steps, step: 0.12065E-03 mylbfgs> Energy and RMS force= -1037.105355 0.2748924227E-03 after 1496 steps, step: 0.27473E-03 mylbfgs> Energy and RMS force= -1037.105355 0.7339164580E-04 after 1497 steps, step: 0.44610E-04 mylbfgs> Energy and RMS force= -1037.105355 0.6649427878E-04 after 1498 steps, step: 0.93112E-05 mylbfgs> Energy and RMS force= -1037.105355 0.9306851438E-04 after 1499 steps, step: 0.74872E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1240019160E-03 after 1500 steps, step: 0.13625E-03 mylbfgs> Energy and RMS force= -1037.105355 0.2285718834E-03 after 1501 steps, step: 0.32966E-03 mylbfgs> Energy and RMS force= -1037.105355 0.7762245058E-04 after 1502 steps, step: 0.21513E-04 mylbfgs> Energy and RMS force= -1037.105355 0.7799501309E-04 after 1503 steps, step: 0.20153E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1010908621E-03 after 1504 steps, step: 0.78531E-04 mylbfgs> Energy and RMS force= -1037.105355 0.2043438034E-03 after 1505 steps, step: 0.18069E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1020077614E-03 after 1506 steps, step: 0.15641E-03 mylbfgs> Energy and RMS force= -1037.105355 0.7620458572E-04 after 1507 steps, step: 0.96111E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9870135947E-04 after 1508 steps, step: 0.11329E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1557425139E-03 after 1509 steps, step: 0.15606E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1033787169E-03 after 1510 steps, step: 0.98145E-04 mylbfgs> Energy and RMS force= -1037.105355 0.8068708497E-04 after 1511 steps, step: 0.10789E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1281449602E-03 after 1512 steps, step: 0.10852E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1065745112E-03 after 1513 steps, step: 0.88126E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9747980120E-04 after 1514 steps, step: 0.13844E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1992205598E-03 after 1515 steps, step: 0.22961E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1035184346E-03 after 1516 steps, step: 0.86861E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9748001128E-04 after 1517 steps, step: 0.60971E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1096469402E-03 after 1518 steps, step: 0.13220E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1922298076E-03 after 1519 steps, step: 0.19791E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9774070436E-04 after 1520 steps, step: 0.15277E-03 mylbfgs> Energy and RMS force= -1037.105355 0.8116999687E-04 after 1521 steps, step: 0.10149E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1134002525E-03 after 1522 steps, step: 0.11160E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1406251846E-03 after 1523 steps, step: 0.15549E-03 mylbfgs> Energy and RMS force= -1037.105355 0.8932812074E-04 after 1524 steps, step: 0.76558E-04 mylbfgs> Energy and RMS force= -1037.105355 0.8872077146E-04 after 1525 steps, step: 0.10007E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1058746443E-03 after 1526 steps, step: 0.72267E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9204005034E-04 after 1527 steps, step: 0.89460E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1795820860E-03 after 1528 steps, step: 0.21691E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9443488650E-04 after 1529 steps, step: 0.97282E-04 mylbfgs> Energy and RMS force= -1037.105355 0.7907626295E-04 after 1530 steps, step: 0.18915E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9285022987E-04 after 1531 steps, step: 0.87812E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1674778087E-03 after 1532 steps, step: 0.15170E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9318344611E-04 after 1533 steps, step: 0.36383E-04 mylbfgs> Energy and RMS force= -1037.105355 0.7237958069E-04 after 1534 steps, step: 0.10410E-03 mylbfgs> Energy and RMS force= -1037.105355 0.8108148223E-04 after 1535 steps, step: 0.81136E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1878562454E-03 after 1536 steps, step: 0.20280E-03 mylbfgs> Energy and RMS force= -1037.105355 0.8813339961E-04 after 1537 steps, step: 0.14107E-03 mylbfgs> Energy and RMS force= -1037.105355 0.7301468414E-04 after 1538 steps, step: 0.25998E-04 mylbfgs> Energy and RMS force= -1037.105355 0.9859388909E-04 after 1539 steps, step: 0.78277E-04 mylbfgs> Energy and RMS force= -1037.105355 0.2114115679E-03 after 1540 steps, step: 0.16937E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9836236604E-04 after 1541 steps, step: 0.27133E-04 mylbfgs> Energy and RMS force= -1037.105355 0.6926032497E-04 after 1542 steps, step: 0.90656E-04 mylbfgs> Energy and RMS force= -1037.105355 0.8108136585E-04 after 1543 steps, step: 0.10501E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9578781436E-04 after 1544 steps, step: 0.15127E-03 mylbfgs> Energy and RMS force= -1037.105355 0.3066481160E-03 after 1545 steps, step: 0.37349E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7247501599E-04 after 1546 steps, step: 0.93872E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6454537751E-04 after 1547 steps, step: 0.23402E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8479908645E-04 after 1548 steps, step: 0.59226E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1917337720E-03 after 1549 steps, step: 0.13619E-03 mylbfgs> Energy and RMS force= -1037.105356 0.8638206417E-04 after 1550 steps, step: 0.11887E-03 mylbfgs> Energy and RMS force= -1037.105356 0.6870422962E-04 after 1551 steps, step: 0.12992E-03 mylbfgs> Energy and RMS force= -1037.105356 0.8315896635E-04 after 1552 steps, step: 0.12769E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1319782224E-03 after 1553 steps, step: 0.16231E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1008613838E-03 after 1554 steps, step: 0.16805E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7260739917E-04 after 1555 steps, step: 0.21098E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1062068372E-03 after 1556 steps, step: 0.51767E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1410271431E-03 after 1557 steps, step: 0.10383E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1000170058E-03 after 1558 steps, step: 0.10901E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1020551742E-03 after 1559 steps, step: 0.29762E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1235296348E-03 after 1560 steps, step: 0.12073E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1049240064E-03 after 1561 steps, step: 0.45933E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1727979147E-03 after 1562 steps, step: 0.19704E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1412134557E-03 after 1563 steps, step: 0.66797E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8616622732E-04 after 1564 steps, step: 0.17344E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6984286175E-04 after 1565 steps, step: 0.72395E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9610500451E-04 after 1566 steps, step: 0.14638E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1181692831E-03 after 1567 steps, step: 0.21075E-03 mylbfgs> Energy and RMS force= -1037.105356 0.3130446440E-03 after 1568 steps, step: 0.45046E-03 mylbfgs> Energy and RMS force= -1037.105356 0.6630033850E-04 after 1569 steps, step: 0.14785E-03 mylbfgs> Energy and RMS force= -1037.105356 0.5804350737E-04 after 1570 steps, step: 0.17439E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8376657079E-04 after 1571 steps, step: 0.53957E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1652393401E-03 after 1572 steps, step: 0.13014E-03 mylbfgs> Energy and RMS force= -1037.105356 0.8259150057E-04 after 1573 steps, step: 0.90249E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6017802778E-04 after 1574 steps, step: 0.11179E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7242994400E-04 after 1575 steps, step: 0.89168E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1035058577E-03 after 1576 steps, step: 0.13650E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1468452283E-03 after 1577 steps, step: 0.18492E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7277669246E-04 after 1578 steps, step: 0.13086E-04 mylbfgs> Energy and RMS force= -1037.105356 0.7618976970E-04 after 1579 steps, step: 0.20654E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9320930988E-04 after 1580 steps, step: 0.50825E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1941424710E-03 after 1581 steps, step: 0.20169E-03 mylbfgs> Energy and RMS force= -1037.105356 0.8815548642E-04 after 1582 steps, step: 0.12192E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7957249512E-04 after 1583 steps, step: 0.11384E-03 mylbfgs> Energy and RMS force= -1037.105356 0.9875657754E-04 after 1584 steps, step: 0.14857E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1377930873E-03 after 1585 steps, step: 0.16388E-03 mylbfgs> Energy and RMS force= -1037.105356 0.9805332048E-04 after 1586 steps, step: 0.17983E-03 mylbfgs> Energy and RMS force= -1037.105356 0.6871186254E-04 after 1587 steps, step: 0.19918E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1001557495E-03 after 1588 steps, step: 0.40775E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1255043632E-03 after 1589 steps, step: 0.95873E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9242870999E-04 after 1590 steps, step: 0.14955E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1388357049E-03 after 1591 steps, step: 0.25259E-03 mylbfgs> Energy and RMS force= -1037.105356 0.9476852999E-04 after 1592 steps, step: 0.12060E-03 mylbfgs> Energy and RMS force= -1037.105356 0.8952394049E-04 after 1593 steps, step: 0.25180E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1434285321E-03 after 1594 steps, step: 0.10861E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1328874143E-03 after 1595 steps, step: 0.10617E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7288572852E-04 after 1596 steps, step: 0.56394E-05 mylbfgs> Energy and RMS force= -1037.105356 0.6405585947E-04 after 1597 steps, step: 0.58877E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8576279887E-04 after 1598 steps, step: 0.11633E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1408840408E-03 after 1599 steps, step: 0.19907E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1057899511E-03 after 1600 steps, step: 0.27146E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7224234511E-04 after 1601 steps, step: 0.49168E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1063185500E-03 after 1602 steps, step: 0.76444E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1327433258E-03 after 1603 steps, step: 0.86092E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9665586787E-04 after 1604 steps, step: 0.59727E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9538642328E-04 after 1605 steps, step: 0.21426E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1235608510E-03 after 1606 steps, step: 0.11274E-03 mylbfgs> Energy and RMS force= -1037.105356 0.8430667467E-04 after 1607 steps, step: 0.43000E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6749761097E-04 after 1608 steps, step: 0.11419E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7931480267E-04 after 1609 steps, step: 0.52627E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9683338378E-04 after 1610 steps, step: 0.16239E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1453587126E-03 after 1611 steps, step: 0.11236E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7777759809E-04 after 1612 steps, step: 0.14405E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6393407897E-04 after 1613 steps, step: 0.41827E-04 mylbfgs> Energy and RMS force= -1037.105356 0.7283191434E-04 after 1614 steps, step: 0.65270E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1679469302E-03 after 1615 steps, step: 0.16711E-03 mylbfgs> Energy and RMS force= -1037.105356 0.6653273425E-04 after 1616 steps, step: 0.88531E-04 mylbfgs> Energy and RMS force= -1037.105356 0.5564346389E-04 after 1617 steps, step: 0.31393E-04 mylbfgs> Energy and RMS force= -1037.105356 0.7123293656E-04 after 1618 steps, step: 0.61959E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1141211413E-03 after 1619 steps, step: 0.10292E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7659972869E-04 after 1620 steps, step: 0.11937E-03 mylbfgs> Energy and RMS force= -1037.105356 0.6198022866E-04 after 1621 steps, step: 0.79398E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1061338648E-03 after 1622 steps, step: 0.10150E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7223010690E-04 after 1623 steps, step: 0.35558E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6923791704E-04 after 1624 steps, step: 0.45714E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8070563597E-04 after 1625 steps, step: 0.96180E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1420368166E-03 after 1626 steps, step: 0.14269E-03 mylbfgs> Energy and RMS force= -1037.105356 0.7926740051E-04 after 1627 steps, step: 0.63510E-04 mylbfgs> Energy and RMS force= -1037.105356 0.6377504967E-04 after 1628 steps, step: 0.66468E-04 mylbfgs> Energy and RMS force= -1037.105356 0.7115625938E-04 after 1629 steps, step: 0.63804E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1370874642E-03 after 1630 steps, step: 0.11126E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6440994907E-04 after 1631 steps, step: 0.52856E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5444337666E-04 after 1632 steps, step: 0.38706E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6577085683E-04 after 1633 steps, step: 0.57315E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1167346595E-03 after 1634 steps, step: 0.10051E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6740342004E-04 after 1635 steps, step: 0.68647E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5506209006E-04 after 1636 steps, step: 0.65095E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8225203851E-04 after 1637 steps, step: 0.63440E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6377374581E-04 after 1638 steps, step: 0.53781E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5366925681E-04 after 1639 steps, step: 0.44404E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8240536855E-04 after 1640 steps, step: 0.85166E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8791426533E-04 after 1641 steps, step: 0.76300E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6368216481E-04 after 1642 steps, step: 0.28072E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7030829425E-04 after 1643 steps, step: 0.94573E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8859557962E-04 after 1644 steps, step: 0.73320E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8580197066E-04 after 1645 steps, step: 0.14130E-03 mylbfgs> Energy and RMS force= -1037.105357 0.2277696592E-03 after 1646 steps, step: 0.23081E-03 mylbfgs> Energy and RMS force= -1037.105357 0.7871304515E-04 after 1647 steps, step: 0.15337E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6352842586E-04 after 1648 steps, step: 0.13116E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8071796652E-04 after 1649 steps, step: 0.76029E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8748800994E-04 after 1650 steps, step: 0.13457E-03 mylbfgs> Energy and RMS force= -1037.105357 0.2403833359E-03 after 1651 steps, step: 0.30837E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6281573890E-04 after 1652 steps, step: 0.49032E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5784236458E-04 after 1653 steps, step: 0.84890E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8114871563E-04 after 1654 steps, step: 0.77754E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1197994706E-03 after 1655 steps, step: 0.13099E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1048777212E-03 after 1656 steps, step: 0.23988E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6638111669E-04 after 1657 steps, step: 0.62511E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8264771490E-04 after 1658 steps, step: 0.79592E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9573203100E-04 after 1659 steps, step: 0.89820E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8904044233E-04 after 1660 steps, step: 0.17248E-03 mylbfgs> Energy and RMS force= -1037.105357 0.9829259671E-04 after 1661 steps, step: 0.85903E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7412886276E-04 after 1662 steps, step: 0.28083E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7382182899E-04 after 1663 steps, step: 0.65326E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1193495030E-03 after 1664 steps, step: 0.11039E-03 mylbfgs> Energy and RMS force= -1037.105357 0.7241570903E-04 after 1665 steps, step: 0.10774E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6401278448E-04 after 1666 steps, step: 0.10300E-03 mylbfgs> Energy and RMS force= -1037.105357 0.8844135963E-04 after 1667 steps, step: 0.10154E-03 mylbfgs> Energy and RMS force= -1037.105357 0.9493206016E-04 after 1668 steps, step: 0.11683E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6681133317E-04 after 1669 steps, step: 0.52448E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7784474337E-04 after 1670 steps, step: 0.73591E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9426991744E-04 after 1671 steps, step: 0.71806E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8284050064E-04 after 1672 steps, step: 0.10471E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1577019189E-03 after 1673 steps, step: 0.22665E-03 mylbfgs> Energy and RMS force= -1037.105357 0.7008843391E-04 after 1674 steps, step: 0.72332E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6230878246E-04 after 1675 steps, step: 0.16856E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7297975359E-04 after 1676 steps, step: 0.72706E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1707904305E-03 after 1677 steps, step: 0.13739E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6554758010E-04 after 1678 steps, step: 0.64592E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4629294099E-04 after 1679 steps, step: 0.36774E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5948511733E-04 after 1680 steps, step: 0.71303E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6088238301E-04 after 1681 steps, step: 0.84490E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2690308087E-03 after 1682 steps, step: 0.18990E-03 mylbfgs> Energy and RMS force= -1037.105357 0.4576664946E-04 after 1683 steps, step: 0.58089E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3641240218E-04 after 1684 steps, step: 0.66857E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4826381265E-04 after 1685 steps, step: 0.27428E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5934834485E-04 after 1686 steps, step: 0.56623E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1706932931E-03 after 1687 steps, step: 0.18074E-03 mylbfgs> Energy and RMS force= -1037.105357 0.4014774110E-04 after 1688 steps, step: 0.23962E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3450556613E-04 after 1689 steps, step: 0.68374E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4410506501E-04 after 1690 steps, step: 0.37997E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8048139725E-04 after 1691 steps, step: 0.54871E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4932209807E-04 after 1692 steps, step: 0.66168E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3514169549E-04 after 1693 steps, step: 0.27520E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4597221226E-04 after 1694 steps, step: 0.28759E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5691948240E-04 after 1695 steps, step: 0.36003E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5305468436E-04 after 1696 steps, step: 0.51740E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1040624929E-03 after 1697 steps, step: 0.93422E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4460788377E-04 after 1698 steps, step: 0.20453E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3905685991E-04 after 1699 steps, step: 0.84560E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4438386784E-04 after 1700 steps, step: 0.32649E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1097705697E-03 after 1701 steps, step: 0.60277E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4012701767E-04 after 1702 steps, step: 0.94994E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2715547025E-04 after 1703 steps, step: 0.16191E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3391981997E-04 after 1704 steps, step: 0.28031E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3626609155E-04 after 1705 steps, step: 0.32531E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1315178448E-03 after 1706 steps, step: 0.72330E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3136976058E-04 after 1707 steps, step: 0.96784E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2536998086E-04 after 1708 steps, step: 0.34651E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3561918566E-04 after 1709 steps, step: 0.16991E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5104335918E-04 after 1710 steps, step: 0.36301E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5767488733E-04 after 1711 steps, step: 0.76989E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3001037240E-04 after 1712 steps, step: 0.16577E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3323964984E-04 after 1713 steps, step: 0.18458E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3944672922E-04 after 1714 steps, step: 0.22298E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7104137987E-04 after 1715 steps, step: 0.53347E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3019802495E-04 after 1716 steps, step: 0.13308E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2810288936E-04 after 1717 steps, step: 0.77779E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3388466860E-04 after 1718 steps, step: 0.16604E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7814007964E-04 after 1719 steps, step: 0.45103E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3224742860E-04 after 1720 steps, step: 0.14951E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2411404731E-04 after 1721 steps, step: 0.14917E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2975231312E-04 after 1722 steps, step: 0.19283E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3961669778E-04 after 1723 steps, step: 0.30829E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6767477191E-04 after 1724 steps, step: 0.60808E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2619348569E-04 after 1725 steps, step: 0.70198E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2655528213E-04 after 1726 steps, step: 0.60844E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3210116936E-04 after 1727 steps, step: 0.11983E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5809797974E-04 after 1728 steps, step: 0.36135E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3203661641E-04 after 1729 steps, step: 0.39986E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2403401398E-04 after 1730 steps, step: 0.17501E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3618280543E-04 after 1731 steps, step: 0.31044E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4628319155E-04 after 1732 steps, step: 0.25795E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3361867278E-04 after 1733 steps, step: 0.12548E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3447686573E-04 after 1734 steps, step: 0.29144E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3916769927E-04 after 1735 steps, step: 0.15072E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3227306803E-04 after 1736 steps, step: 0.84590E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4244520425E-04 after 1737 steps, step: 0.47396E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4391603780E-04 after 1738 steps, step: 0.19900E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2881370369E-04 after 1739 steps, step: 0.25038E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2137346350E-04 after 1740 steps, step: 0.17883E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2428343114E-04 after 1741 steps, step: 0.15785E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5893687396E-04 after 1742 steps, step: 0.46466E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2496134023E-04 after 1743 steps, step: 0.30768E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2090474595E-04 after 1744 steps, step: 0.42191E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3096942982E-04 after 1745 steps, step: 0.15488E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5485783215E-04 after 1746 steps, step: 0.29437E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2777611733E-04 after 1747 steps, step: 0.93305E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2194707187E-04 after 1748 steps, step: 0.21579E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2547362775E-04 after 1749 steps, step: 0.16027E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4338902996E-04 after 1750 steps, step: 0.41779E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5516279478E-04 after 1751 steps, step: 0.55023E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2181202235E-04 after 1752 steps, step: 0.14171E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2077628224E-04 after 1753 steps, step: 0.69809E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2692524148E-04 after 1754 steps, step: 0.98147E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5718058055E-04 after 1755 steps, step: 0.31259E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2748698831E-04 after 1756 steps, step: 0.28280E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2238735891E-04 after 1757 steps, step: 0.21352E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2832988744E-04 after 1758 steps, step: 0.29009E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4599801411E-04 after 1759 steps, step: 0.34497E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2998770570E-04 after 1760 steps, step: 0.22856E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2317252807E-04 after 1761 steps, step: 0.13845E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3784591161E-04 after 1762 steps, step: 0.17055E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3449643173E-04 after 1763 steps, step: 0.18376E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2897409434E-04 after 1764 steps, step: 0.20973E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6037883243E-04 after 1765 steps, step: 0.56047E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2747732675E-04 after 1766 steps, step: 0.20220E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2280261765E-04 after 1767 steps, step: 0.18867E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3157869176E-04 after 1768 steps, step: 0.20043E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6147244993E-04 after 1769 steps, step: 0.35012E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2605217876E-04 after 1770 steps, step: 0.35646E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1844837736E-04 after 1771 steps, step: 0.99139E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2691751016E-04 after 1772 steps, step: 0.22884E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2995607153E-04 after 1773 steps, step: 0.30197E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1052381575E-03 after 1774 steps, step: 0.65889E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2778752989E-04 after 1775 steps, step: 0.61455E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1726265248E-04 after 1776 steps, step: 0.33982E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2421824926E-04 after 1777 steps, step: 0.14410E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2697990671E-04 after 1778 steps, step: 0.23866E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1374241713E-03 after 1779 steps, step: 0.74149E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2706849740E-04 after 1780 steps, step: 0.92870E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1910971631E-04 after 1781 steps, step: 0.78597E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2401328913E-04 after 1782 steps, step: 0.29636E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3563336833E-04 after 1783 steps, step: 0.32682E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3970498211E-04 after 1784 steps, step: 0.65784E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2302866967E-04 after 1785 steps, step: 0.44009E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2703106838E-04 after 1786 steps, step: 0.65223E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3407439988E-04 after 1787 steps, step: 0.21639E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4718425003E-04 after 1788 steps, step: 0.50419E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2078441946E-04 after 1789 steps, step: 0.12350E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2135499288E-04 after 1790 steps, step: 0.12503E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2650903045E-04 after 1791 steps, step: 0.19206E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6582626645E-04 after 1792 steps, step: 0.44550E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2673685456E-04 after 1793 steps, step: 0.11569E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2151440473E-04 after 1794 steps, step: 0.98449E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2773547013E-04 after 1795 steps, step: 0.18080E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3552214115E-04 after 1796 steps, step: 0.36576E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6327834654E-04 after 1797 steps, step: 0.73104E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2075267881E-04 after 1798 steps, step: 0.75322E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2022096252E-04 after 1799 steps, step: 0.37342E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2600670259E-04 after 1800 steps, step: 0.12932E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5802018087E-04 after 1801 steps, step: 0.33249E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2633561445E-04 after 1802 steps, step: 0.19229E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2168159399E-04 after 1803 steps, step: 0.21386E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2706985964E-04 after 1804 steps, step: 0.24882E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3424419686E-04 after 1805 steps, step: 0.37128E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6099720909E-04 after 1806 steps, step: 0.66829E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2031431598E-04 after 1807 steps, step: 0.12403E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1978080624E-04 after 1808 steps, step: 0.60135E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2509124244E-04 after 1809 steps, step: 0.93155E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5770797631E-04 after 1810 steps, step: 0.29653E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2208934267E-04 after 1811 steps, step: 0.17035E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1685541751E-04 after 1812 steps, step: 0.18449E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2144996797E-04 after 1813 steps, step: 0.21854E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2407979435E-04 after 1814 steps, step: 0.25661E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9396405922E-04 after 1815 steps, step: 0.50200E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1914690649E-04 after 1816 steps, step: 0.14194E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1450753409E-04 after 1817 steps, step: 0.53638E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2001837248E-04 after 1818 steps, step: 0.61884E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2518026973E-04 after 1819 steps, step: 0.16686E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5578073209E-04 after 1820 steps, step: 0.51896E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1898598646E-04 after 1821 steps, step: 0.10295E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1887555788E-04 after 1822 steps, step: 0.10935E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2405278077E-04 after 1823 steps, step: 0.20912E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4302192884E-04 after 1824 steps, step: 0.32946E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2216643491E-04 after 1825 steps, step: 0.27901E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1705734045E-04 after 1826 steps, step: 0.86426E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2451573928E-04 after 1827 steps, step: 0.14211E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3705959822E-04 after 1828 steps, step: 0.20206E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2165626534E-04 after 1829 steps, step: 0.10001E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1800156373E-04 after 1830 steps, step: 0.25392E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2149812352E-04 after 1831 steps, step: 0.14438E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4425178755E-04 after 1832 steps, step: 0.43430E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2404166014E-04 after 1833 steps, step: 0.19881E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1913272974E-04 after 1834 steps, step: 0.41835E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2572064408E-04 after 1835 steps, step: 0.98322E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3809969498E-04 after 1836 steps, step: 0.21613E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2451059933E-04 after 1837 steps, step: 0.14600E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1757940869E-04 after 1838 steps, step: 0.37636E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2112971211E-04 after 1839 steps, step: 0.14969E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2183529652E-04 after 1840 steps, step: 0.32937E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3522254215E-04 after 1841 steps, step: 0.24706E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2285383568E-04 after 1842 steps, step: 0.14151E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1947312715E-04 after 1843 steps, step: 0.93058E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2233892881E-04 after 1844 steps, step: 0.11398E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3113461111E-04 after 1845 steps, step: 0.31628E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1944298644E-04 after 1846 steps, step: 0.21995E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1928616785E-04 after 1847 steps, step: 0.18621E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2576886664E-04 after 1848 steps, step: 0.19942E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2304934701E-04 after 1849 steps, step: 0.19598E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1663076052E-04 after 1850 steps, step: 0.52918E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1954670097E-04 after 1851 steps, step: 0.94389E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2564685975E-04 after 1852 steps, step: 0.13975E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1889011722E-04 after 1853 steps, step: 0.15938E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2211221217E-04 after 1854 steps, step: 0.31829E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2409070385E-04 after 1855 steps, step: 0.16026E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2231944364E-04 after 1856 steps, step: 0.99091E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4187151194E-04 after 1857 steps, step: 0.35790E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2674869949E-04 after 1858 steps, step: 0.16093E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1779969286E-04 after 1859 steps, step: 0.32898E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1422382379E-04 after 1860 steps, step: 0.15815E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2062600854E-04 after 1861 steps, step: 0.22243E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2908040768E-04 after 1862 steps, step: 0.41862E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1745133824E-04 after 1863 steps, step: 0.11539E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1844089747E-04 after 1864 steps, step: 0.78585E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2355418750E-04 after 1865 steps, step: 0.13915E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4226534881E-04 after 1866 steps, step: 0.30298E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1627445796E-04 after 1867 steps, step: 0.53224E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1407769568E-04 after 1868 steps, step: 0.81041E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1656657916E-04 after 1869 steps, step: 0.13244E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2562435301E-04 after 1870 steps, step: 0.21631E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2173077346E-04 after 1871 steps, step: 0.29179E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1364724713E-04 after 1872 steps, step: 0.36274E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1715959770E-04 after 1873 steps, step: 0.54458E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2235827203E-04 after 1874 steps, step: 0.11940E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1952878255E-04 after 1875 steps, step: 0.26468E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3541326155E-04 after 1876 steps, step: 0.28959E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1638541906E-04 after 1877 steps, step: 0.87474E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1422218333E-04 after 1878 steps, step: 0.63909E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1625499165E-04 after 1879 steps, step: 0.10681E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3733149051E-04 after 1880 steps, step: 0.23495E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1736564782E-04 after 1881 steps, step: 0.10762E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1502836147E-04 after 1882 steps, step: 0.93259E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1809608290E-04 after 1883 steps, step: 0.15266E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3315741857E-04 after 1884 steps, step: 0.25314E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1834550529E-04 after 1885 steps, step: 0.21185E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1538386631E-04 after 1886 steps, step: 0.15655E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2355171056E-04 after 1887 steps, step: 0.19209E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2687709695E-04 after 1888 steps, step: 0.21256E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1664868885E-04 after 1889 steps, step: 0.57867E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1694159842E-04 after 1890 steps, step: 0.14772E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2032441242E-04 after 1891 steps, step: 0.13323E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1967845071E-04 after 1892 steps, step: 0.32842E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3351060798E-04 after 1893 steps, step: 0.25080E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1811131389E-04 after 1894 steps, step: 0.57603E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1599939588E-04 after 1895 steps, step: 0.70234E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1807014226E-04 after 1896 steps, step: 0.12957E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4044160083E-04 after 1897 steps, step: 0.34164E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1752450415E-04 after 1898 steps, step: 0.17618E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1475219897E-04 after 1899 steps, step: 0.93174E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1937611085E-04 after 1900 steps, step: 0.18200E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3719469133E-04 after 1901 steps, step: 0.27779E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2083737458E-04 after 1902 steps, step: 0.13446E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1644654006E-04 after 1903 steps, step: 0.18910E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1932349134E-04 after 1904 steps, step: 0.17038E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4001702566E-04 after 1905 steps, step: 0.40861E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1976142615E-04 after 1906 steps, step: 0.25613E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1589835754E-04 after 1907 steps, step: 0.11148E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2072554303E-04 after 1908 steps, step: 0.19455E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3627383141E-04 after 1909 steps, step: 0.26713E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1809647306E-04 after 1910 steps, step: 0.48892E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1515885768E-04 after 1911 steps, step: 0.13555E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1811721714E-04 after 1912 steps, step: 0.15195E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2790279848E-04 after 1913 steps, step: 0.31435E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2949013354E-04 after 1914 steps, step: 0.46187E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1373904990E-04 after 1915 steps, step: 0.56880E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1606473818E-04 after 1916 steps, step: 0.32740E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1939266169E-04 after 1917 steps, step: 0.11538E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4699088977E-04 after 1918 steps, step: 0.36392E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1772822134E-04 after 1919 steps, step: 0.24708E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1409378478E-04 after 1920 steps, step: 0.14683E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1819637399E-04 after 1921 steps, step: 0.24206E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2361846227E-04 after 1922 steps, step: 0.25294E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2581289073E-04 after 1923 steps, step: 0.38003E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1358139600E-04 after 1924 steps, step: 0.35941E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1683636951E-04 after 1925 steps, step: 0.37460E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2005066738E-04 after 1926 steps, step: 0.10540E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4263216042E-04 after 1927 steps, step: 0.39106E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1350188287E-04 after 1928 steps, step: 0.95825E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1180913017E-04 after 1929 steps, step: 0.92011E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1561645314E-04 after 1930 steps, step: 0.16306E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2098861896E-04 after 1931 steps, step: 0.20095E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2389731336E-04 after 1932 steps, step: 0.31317E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1182056581E-04 after 1933 steps, step: 0.40079E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1415228917E-04 after 1934 steps, step: 0.47534E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1694610524E-04 after 1935 steps, step: 0.66702E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3821468486E-04 after 1936 steps, step: 0.27161E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1293724460E-04 after 1937 steps, step: 0.13238E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1081579788E-04 after 1938 steps, step: 0.10519E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1384848618E-04 after 1939 steps, step: 0.15572E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1668336617E-04 after 1940 steps, step: 0.17326E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3109673338E-04 after 1941 steps, step: 0.28426E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1064220835E-04 after 1942 steps, step: 0.62664E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1048778776E-04 after 1943 steps, step: 0.48888E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1352950874E-04 after 1944 steps, step: 0.31997E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2517349773E-04 after 1945 steps, step: 0.15349E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1244495581E-04 after 1946 steps, step: 0.15536E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9705758212E-05 after 1947 steps, step: 0.14346E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1311646894E-04 after 1948 steps, step: 0.16745E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1929718108E-04 after 1949 steps, step: 0.15294E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1354055414E-04 after 1950 steps, step: 0.88758E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1185712144E-04 after 1951 steps, step: 0.74331E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1783472958E-04 after 1952 steps, step: 0.60708E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1314402493E-04 after 1953 steps, step: 0.40501E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1139036664E-04 after 1954 steps, step: 0.14962E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1489600262E-04 after 1955 steps, step: 0.16329E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1404004195E-04 after 1956 steps, step: 0.21747E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1322990345E-04 after 1957 steps, step: 0.12620E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1376247387E-04 after 1958 steps, step: 0.11470E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1619697461E-04 after 1959 steps, step: 0.60845E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1328768599E-04 after 1960 steps, step: 0.50650E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1290178621E-04 after 1961 steps, step: 0.11307E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1798253275E-04 after 1962 steps, step: 0.17798E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1177762936E-04 after 1963 steps, step: 0.14315E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1203772796E-04 after 1964 steps, step: 0.16459E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1563225312E-04 after 1965 steps, step: 0.12464E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1787992275E-04 after 1966 steps, step: 0.14889E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1105068753E-04 after 1967 steps, step: 0.38733E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1142172072E-04 after 1968 steps, step: 0.46413E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1319646173E-04 after 1969 steps, step: 0.70871E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1666916715E-04 after 1970 steps, step: 0.19991E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1032585366E-04 after 1971 steps, step: 0.12487E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1059580330E-04 after 1972 steps, step: 0.98069E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1212786174E-04 after 1973 steps, step: 0.91363E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2491853167E-04 after 1974 steps, step: 0.12809E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1001409940E-04 after 1975 steps, step: 0.24330E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8791529640E-05 after 1976 steps, step: 0.28844E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1192916651E-04 after 1977 steps, step: 0.46827E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1349511922E-04 after 1978 steps, step: 0.12845E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4434687075E-04 after 1979 steps, step: 0.32060E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9676517265E-05 after 1980 steps, step: 0.42118E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7490329029E-05 after 1981 steps, step: 0.27772E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1056744321E-04 after 1982 steps, step: 0.94628E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1248331750E-04 after 1983 steps, step: 0.97197E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3506399272E-04 after 1984 steps, step: 0.28125E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9238312161E-05 after 1985 steps, step: 0.58393E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7932748529E-05 after 1986 steps, step: 0.16741E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1087911705E-04 after 1987 steps, step: 0.54864E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1480292148E-04 after 1988 steps, step: 0.12401E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2076006136E-04 after 1989 steps, step: 0.28224E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9174570596E-05 after 1990 steps, step: 0.45280E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1017544818E-04 after 1991 steps, step: 0.50749E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1239506656E-04 after 1992 steps, step: 0.76618E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2931558086E-04 after 1993 steps, step: 0.20323E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1136951511E-04 after 1994 steps, step: 0.80817E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8999907853E-05 after 1995 steps, step: 0.48533E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1096798795E-04 after 1996 steps, step: 0.85071E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1476276676E-04 after 1997 steps, step: 0.13737E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1526674178E-04 after 1998 steps, step: 0.23009E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8966970326E-05 after 1999 steps, step: 0.39576E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1144186915E-04 after 2000 steps, step: 0.56836E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1393613518E-04 after 2001 steps, step: 0.84191E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2151584930E-04 after 2002 steps, step: 0.24759E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9908660704E-05 after 2003 steps, step: 0.75812E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9632610282E-05 after 2004 steps, step: 0.42769E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1157766187E-04 after 2005 steps, step: 0.87632E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2254261289E-04 after 2006 steps, step: 0.18983E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1115552683E-04 after 2007 steps, step: 0.91022E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9017202990E-05 after 2008 steps, step: 0.72461E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1167320358E-04 after 2009 steps, step: 0.82659E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1911785332E-04 after 2010 steps, step: 0.16395E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1307892470E-04 after 2011 steps, step: 0.15198E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1035090463E-04 after 2012 steps, step: 0.12007E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1644931707E-04 after 2013 steps, step: 0.14744E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1464991913E-04 after 2014 steps, step: 0.89086E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1530337837E-04 after 2015 steps, step: 0.98691E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1752567831E-04 after 2016 steps, step: 0.15821E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1098193067E-04 after 2017 steps, step: 0.46243E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1319466305E-04 after 2018 steps, step: 0.60307E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1533476179E-04 after 2019 steps, step: 0.10518E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1480889599E-04 after 2020 steps, step: 0.17773E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3321472766E-04 after 2021 steps, step: 0.28654E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1032213370E-04 after 2022 steps, step: 0.22850E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9265005753E-05 after 2023 steps, step: 0.12196E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1321729214E-04 after 2024 steps, step: 0.80405E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2542960495E-04 after 2025 steps, step: 0.16664E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1421186006E-04 after 2026 steps, step: 0.14569E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1045438153E-04 after 2027 steps, step: 0.14095E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1574488577E-04 after 2028 steps, step: 0.13729E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2143104951E-04 after 2029 steps, step: 0.13388E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1198625629E-04 after 2030 steps, step: 0.36020E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1101753112E-04 after 2031 steps, step: 0.39525E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1269189435E-04 after 2032 steps, step: 0.54544E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1212697137E-04 after 2033 steps, step: 0.15855E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3581439351E-04 after 2034 steps, step: 0.24754E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9250008058E-05 after 2035 steps, step: 0.22379E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7531231006E-05 after 2036 steps, step: 0.11872E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1122122444E-04 after 2037 steps, step: 0.75307E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1809978024E-04 after 2038 steps, step: 0.10630E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1216654246E-04 after 2039 steps, step: 0.14091E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1142149151E-04 after 2040 steps, step: 0.93500E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1178830700E-04 after 2041 steps, step: 0.67848E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1146999365E-04 after 2042 steps, step: 0.52314E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2960243770E-04 after 2043 steps, step: 0.18713E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1109816508E-04 after 2044 steps, step: 0.69483E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1032237605E-04 after 2045 steps, step: 0.20577E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1107281428E-04 after 2046 steps, step: 0.10840E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2975528630E-04 after 2047 steps, step: 0.16890E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1301708270E-04 after 2048 steps, step: 0.63997E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8535938446E-05 after 2049 steps, step: 0.66372E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1297297371E-04 after 2050 steps, step: 0.10740E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2582210150E-04 after 2051 steps, step: 0.15394E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1243048604E-04 after 2052 steps, step: 0.52838E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1010543375E-04 after 2053 steps, step: 0.54964E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1231935798E-04 after 2054 steps, step: 0.65049E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1645782259E-04 after 2055 steps, step: 0.13467E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2082888530E-04 after 2056 steps, step: 0.24085E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1001157036E-04 after 2057 steps, step: 0.28851E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1229288117E-04 after 2058 steps, step: 0.34214E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1413825411E-04 after 2059 steps, step: 0.77695E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3886619293E-04 after 2060 steps, step: 0.26430E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1209886686E-04 after 2061 steps, step: 0.47479E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1079142727E-04 after 2062 steps, step: 0.56657E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1415684557E-04 after 2063 steps, step: 0.12511E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1722595867E-04 after 2064 steps, step: 0.16970E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2236011636E-04 after 2065 steps, step: 0.31342E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1236572770E-04 after 2066 steps, step: 0.39140E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1375344745E-04 after 2067 steps, step: 0.23554E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1594544180E-04 after 2068 steps, step: 0.71641E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3790563343E-04 after 2069 steps, step: 0.26414E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1473610026E-04 after 2070 steps, step: 0.81991E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1226389782E-04 after 2071 steps, step: 0.11769E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1605654290E-04 after 2072 steps, step: 0.16569E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1952763954E-04 after 2073 steps, step: 0.23023E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4691233604E-04 after 2074 steps, step: 0.51086E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1332001910E-04 after 2075 steps, step: 0.84703E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1255468930E-04 after 2076 steps, step: 0.43381E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1584904107E-04 after 2077 steps, step: 0.77215E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1882320505E-04 after 2078 steps, step: 0.19333E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2382743401E-04 after 2079 steps, step: 0.44325E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1238510311E-04 after 2080 steps, step: 0.65584E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1257531047E-04 after 2081 steps, step: 0.53484E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1439141080E-04 after 2082 steps, step: 0.96123E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3058630306E-04 after 2083 steps, step: 0.19420E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1347982166E-04 after 2084 steps, step: 0.10751E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1052656988E-04 after 2085 steps, step: 0.77954E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1493374475E-04 after 2086 steps, step: 0.10214E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2563314662E-04 after 2087 steps, step: 0.20279E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1513177105E-04 after 2088 steps, step: 0.11834E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1253022359E-04 after 2089 steps, step: 0.16769E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1470054820E-04 after 2090 steps, step: 0.12070E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3109607323E-04 after 2091 steps, step: 0.26660E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1364741988E-04 after 2092 steps, step: 0.61876E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1200629169E-04 after 2093 steps, step: 0.31665E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1496063050E-04 after 2094 steps, step: 0.88373E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2560678339E-04 after 2095 steps, step: 0.19214E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1521792224E-04 after 2096 steps, step: 0.16848E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1186264540E-04 after 2097 steps, step: 0.18281E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1465378057E-04 after 2098 steps, step: 0.15449E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3215823659E-04 after 2099 steps, step: 0.24264E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1387564144E-04 after 2100 steps, step: 0.17417E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1197614849E-04 after 2101 steps, step: 0.29910E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1455879933E-04 after 2102 steps, step: 0.77121E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1525244844E-04 after 2103 steps, step: 0.17453E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7123299661E-04 after 2104 steps, step: 0.42224E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1357590104E-04 after 2105 steps, step: 0.39264E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9740061924E-05 after 2106 steps, step: 0.29971E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1276200143E-04 after 2107 steps, step: 0.14609E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1525345939E-04 after 2108 steps, step: 0.15567E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5741183982E-04 after 2109 steps, step: 0.44364E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1135863129E-04 after 2110 steps, step: 0.12355E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9736095091E-05 after 2111 steps, step: 0.18720E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1306849037E-04 after 2112 steps, step: 0.94903E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1919433627E-04 after 2113 steps, step: 0.17730E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2287603968E-04 after 2114 steps, step: 0.40824E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1260430849E-04 after 2115 steps, step: 0.10462E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1589693334E-04 after 2116 steps, step: 0.15060E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2028504270E-04 after 2117 steps, step: 0.15409E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2568942762E-04 after 2118 steps, step: 0.37865E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1454575910E-04 after 2119 steps, step: 0.10725E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1570877127E-04 after 2120 steps, step: 0.82977E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1757063142E-04 after 2121 steps, step: 0.13552E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3556178768E-04 after 2122 steps, step: 0.34585E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1307937017E-04 after 2123 steps, step: 0.68963E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1202013379E-04 after 2124 steps, step: 0.73901E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1575136194E-04 after 2125 steps, step: 0.13664E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1945183482E-04 after 2126 steps, step: 0.23333E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3913937756E-04 after 2127 steps, step: 0.45969E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1247298862E-04 after 2128 steps, step: 0.59256E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1136196153E-04 after 2129 steps, step: 0.19126E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1529853790E-04 after 2130 steps, step: 0.77939E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2836897786E-04 after 2131 steps, step: 0.20409E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1449969581E-04 after 2132 steps, step: 0.15629E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1191688203E-04 after 2133 steps, step: 0.19138E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1430987130E-04 after 2134 steps, step: 0.15976E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2009472882E-04 after 2135 steps, step: 0.25091E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2005441549E-04 after 2136 steps, step: 0.26826E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1232579596E-04 after 2137 steps, step: 0.23044E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1645912874E-04 after 2138 steps, step: 0.57181E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2235249339E-04 after 2139 steps, step: 0.11996E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1700320733E-04 after 2140 steps, step: 0.23746E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1782199396E-04 after 2141 steps, step: 0.38269E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3484835426E-04 after 2142 steps, step: 0.46293E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1434669035E-04 after 2143 steps, step: 0.92824E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1233308223E-04 after 2144 steps, step: 0.39759E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1438483307E-04 after 2145 steps, step: 0.58595E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1631662685E-04 after 2146 steps, step: 0.15693E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4869536724E-04 after 2147 steps, step: 0.48085E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1278808699E-04 after 2148 steps, step: 0.24695E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1059783017E-04 after 2149 steps, step: 0.46719E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1374911737E-04 after 2150 steps, step: 0.16592E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2381046453E-04 after 2151 steps, step: 0.18987E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1496320807E-04 after 2152 steps, step: 0.22750E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1120253234E-04 after 2153 steps, step: 0.12848E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1288083525E-04 after 2154 steps, step: 0.15572E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3617939401E-04 after 2155 steps, step: 0.24756E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1430485057E-04 after 2156 steps, step: 0.36581E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1114506785E-04 after 2157 steps, step: 0.71194E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1496605328E-04 after 2158 steps, step: 0.16098E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1678322740E-04 after 2159 steps, step: 0.22430E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7068518288E-04 after 2160 steps, step: 0.54772E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1392896710E-04 after 2161 steps, step: 0.96686E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1012722871E-04 after 2162 steps, step: 0.15810E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1319193825E-04 after 2163 steps, step: 0.93489E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1578841315E-04 after 2164 steps, step: 0.17322E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6396044182E-04 after 2165 steps, step: 0.52344E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1309646634E-04 after 2166 steps, step: 0.60167E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1075308404E-04 after 2167 steps, step: 0.36625E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1485788615E-04 after 2168 steps, step: 0.17485E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2061993540E-04 after 2169 steps, step: 0.23656E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3046295059E-04 after 2170 steps, step: 0.50008E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1230266945E-04 after 2171 steps, step: 0.26622E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1256642790E-04 after 2172 steps, step: 0.26258E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1615633162E-04 after 2173 steps, step: 0.98652E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3130121664E-04 after 2174 steps, step: 0.28466E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1311474269E-04 after 2175 steps, step: 0.10254E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1154535923E-04 after 2176 steps, step: 0.11023E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1368472793E-04 after 2177 steps, step: 0.12271E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2116182147E-04 after 2178 steps, step: 0.23587E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2273779665E-04 after 2179 steps, step: 0.34377E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1158114367E-04 after 2180 steps, step: 0.19652E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1232342739E-04 after 2181 steps, step: 0.30922E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1354669329E-04 after 2182 steps, step: 0.82526E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4247423077E-04 after 2183 steps, step: 0.33659E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1231377119E-04 after 2184 steps, step: 0.12157E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1068519579E-04 after 2185 steps, step: 0.51203E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1387845612E-04 after 2186 steps, step: 0.16403E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2211443869E-04 after 2187 steps, step: 0.22507E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1565097014E-04 after 2188 steps, step: 0.26367E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1352039302E-04 after 2189 steps, step: 0.15293E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2873342270E-04 after 2190 steps, step: 0.26148E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1605988437E-04 after 2191 steps, step: 0.44012E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1390877964E-04 after 2192 steps, step: 0.51994E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1409778464E-04 after 2193 steps, step: 0.20909E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2017680509E-04 after 2194 steps, step: 0.19501E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1375308530E-04 after 2195 steps, step: 0.18714E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1281325407E-04 after 2196 steps, step: 0.17121E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2235640175E-04 after 2197 steps, step: 0.14518E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1379789344E-04 after 2198 steps, step: 0.33093E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1295695555E-04 after 2199 steps, step: 0.56326E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1449918899E-04 after 2200 steps, step: 0.12778E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1636048664E-04 after 2201 steps, step: 0.24803E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4869310041E-04 after 2202 steps, step: 0.48574E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1031596887E-04 after 2203 steps, step: 0.13112E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8845334768E-05 after 2204 steps, step: 0.96618E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1243208008E-04 after 2205 steps, step: 0.63648E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2485308901E-04 after 2206 steps, step: 0.14532E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1396870547E-04 after 2207 steps, step: 0.13402E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1049511847E-04 after 2208 steps, step: 0.17342E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1279101505E-04 after 2209 steps, step: 0.15144E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2697022420E-04 after 2210 steps, step: 0.26246E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1336113435E-04 after 2211 steps, step: 0.88150E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1147539498E-04 after 2212 steps, step: 0.45317E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1297635695E-04 after 2213 steps, step: 0.79963E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2190346485E-04 after 2214 steps, step: 0.17588E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1287427364E-04 after 2215 steps, step: 0.18680E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1047953322E-04 after 2216 steps, step: 0.11408E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2002251725E-04 after 2217 steps, step: 0.19891E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1704705013E-04 after 2218 steps, step: 0.13984E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1374166259E-04 after 2219 steps, step: 0.57582E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2144266481E-04 after 2220 steps, step: 0.23072E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2244531312E-04 after 2221 steps, step: 0.14489E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1298303534E-04 after 2222 steps, step: 0.12888E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1074138712E-04 after 2223 steps, step: 0.76205E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1481878467E-04 after 2224 steps, step: 0.14729E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1533947435E-04 after 2225 steps, step: 0.24175E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3869282120E-04 after 2226 steps, step: 0.51282E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1435824000E-04 after 2227 steps, step: 0.23761E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9767608685E-05 after 2228 steps, step: 0.52908E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1253848595E-04 after 2229 steps, step: 0.26838E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1962703551E-04 after 2230 steps, step: 0.15626E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1309093044E-04 after 2231 steps, step: 0.80017E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1179918605E-04 after 2232 steps, step: 0.27508E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1481927494E-04 after 2233 steps, step: 0.13871E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1267361972E-04 after 2234 steps, step: 0.23618E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2625852048E-04 after 2235 steps, step: 0.27761E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1325889976E-04 after 2236 steps, step: 0.18018E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1175969472E-04 after 2237 steps, step: 0.35795E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1340362317E-04 after 2238 steps, step: 0.13007E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5776005358E-04 after 2239 steps, step: 0.39119E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1441043978E-04 after 2240 steps, step: 0.46992E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9865381618E-05 after 2241 steps, step: 0.75784E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1192061218E-04 after 2242 steps, step: 0.24359E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1263002274E-04 after 2243 steps, step: 0.19455E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4269755381E-04 after 2244 steps, step: 0.58091E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1278874312E-04 after 2245 steps, step: 0.32913E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9584088892E-05 after 2246 steps, step: 0.77989E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1466582147E-04 after 2247 steps, step: 0.66307E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3503379981E-04 after 2248 steps, step: 0.28598E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1526723834E-04 after 2249 steps, step: 0.70669E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1124760565E-04 after 2250 steps, step: 0.20761E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1343276691E-04 after 2251 steps, step: 0.20930E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1542784294E-04 after 2252 steps, step: 0.26644E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5399646777E-04 after 2253 steps, step: 0.55281E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1062003854E-04 after 2254 steps, step: 0.22189E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9132252109E-05 after 2255 steps, step: 0.45078E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1289841309E-04 after 2256 steps, step: 0.61569E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3078788563E-04 after 2257 steps, step: 0.20919E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1235660354E-04 after 2258 steps, step: 0.10001E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8999765909E-05 after 2259 steps, step: 0.16386E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1080031974E-04 after 2260 steps, step: 0.17165E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1212117668E-04 after 2261 steps, step: 0.18548E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3616914890E-04 after 2262 steps, step: 0.34008E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1140727804E-04 after 2263 steps, step: 0.50161E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8441823644E-05 after 2264 steps, step: 0.61676E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1102188900E-04 after 2265 steps, step: 0.47874E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1565051122E-04 after 2266 steps, step: 0.16320E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2120826083E-04 after 2267 steps, step: 0.38849E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9572206243E-05 after 2268 steps, step: 0.85373E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1117907868E-04 after 2269 steps, step: 0.10649E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1247906624E-04 after 2270 steps, step: 0.12608E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3100000347E-04 after 2271 steps, step: 0.31401E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1087652559E-04 after 2272 steps, step: 0.13885E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8254851944E-05 after 2273 steps, step: 0.22027E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1152096677E-04 after 2274 steps, step: 0.82914E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1982352539E-04 after 2275 steps, step: 0.16124E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1180644838E-04 after 2276 steps, step: 0.11337E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9281311990E-05 after 2277 steps, step: 0.19831E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1296007460E-04 after 2278 steps, step: 0.11536E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1058333752E-04 after 2279 steps, step: 0.10166E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1264119820E-04 after 2280 steps, step: 0.14804E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2050676094E-04 after 2281 steps, step: 0.13477E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8617971990E-05 after 2282 steps, step: 0.36948E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7681613450E-05 after 2283 steps, step: 0.18191E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9801528382E-05 after 2284 steps, step: 0.85729E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1236998250E-04 after 2285 steps, step: 0.15481E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1905273274E-04 after 2286 steps, step: 0.28017E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7460744969E-05 after 2287 steps, step: 0.10909E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8231559288E-05 after 2288 steps, step: 0.15997E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1069301912E-04 after 2289 steps, step: 0.59519E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2239065586E-04 after 2290 steps, step: 0.16660E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1004626068E-04 after 2291 steps, step: 0.11182E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7843612212E-05 after 2292 steps, step: 0.82760E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1006122192E-04 after 2293 steps, step: 0.11265E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1504057797E-04 after 2294 steps, step: 0.15863E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1305641357E-04 after 2295 steps, step: 0.21189E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8707289164E-05 after 2296 steps, step: 0.71051E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1236650120E-04 after 2297 steps, step: 0.72470E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1210615064E-04 after 2298 steps, step: 0.42299E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9921803594E-05 after 2299 steps, step: 0.41700E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1131075564E-04 after 2300 steps, step: 0.22351E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1924053230E-04 after 2301 steps, step: 0.13014E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8946208500E-05 after 2302 steps, step: 0.13677E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6502537295E-05 after 2303 steps, step: 0.27130E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9240549763E-05 after 2304 steps, step: 0.68849E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9835342398E-05 after 2305 steps, step: 0.94475E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3452804179E-04 after 2306 steps, step: 0.22928E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9603901767E-05 after 2307 steps, step: 0.40143E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6589856909E-05 after 2308 steps, step: 0.22794E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9625892235E-05 after 2309 steps, step: 0.90900E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1106344289E-04 after 2310 steps, step: 0.14071E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5794560330E-04 after 2311 steps, step: 0.41806E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9444441616E-05 after 2312 steps, step: 0.10347E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7100502065E-05 after 2313 steps, step: 0.13005E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8951419523E-05 after 2314 steps, step: 0.10114E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1119354028E-04 after 2315 steps, step: 0.14772E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4283353911E-04 after 2316 steps, step: 0.41420E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8597888364E-05 after 2317 steps, step: 0.66141E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6775313847E-05 after 2318 steps, step: 0.89158E-06 mylbfgs> Energy and RMS force= -1037.105357 0.8577705645E-05 after 2319 steps, step: 0.81061E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1752302510E-04 after 2320 steps, step: 0.12243E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9520344559E-05 after 2321 steps, step: 0.10550E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7046751962E-05 after 2322 steps, step: 0.99995E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8594064680E-05 after 2323 steps, step: 0.84091E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1500254387E-04 after 2324 steps, step: 0.13636E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8250050797E-05 after 2325 steps, step: 0.50200E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6781495589E-05 after 2326 steps, step: 0.31310E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8401991406E-05 after 2327 steps, step: 0.51003E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1439133241E-04 after 2328 steps, step: 0.10141E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8549230625E-05 after 2329 steps, step: 0.66484E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7157431296E-05 after 2330 steps, step: 0.69559E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8429092145E-05 after 2331 steps, step: 0.72762E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1367175270E-04 after 2332 steps, step: 0.14593E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1163187710E-04 after 2333 steps, step: 0.13552E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7484456946E-05 after 2334 steps, step: 0.45543E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8213965526E-05 after 2335 steps, step: 0.48763E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1069965929E-04 after 2336 steps, step: 0.75583E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1568075252E-04 after 2337 steps, step: 0.20063E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8892375016E-05 after 2338 steps, step: 0.94781E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8436209887E-05 after 2339 steps, step: 0.38716E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1022398270E-04 after 2340 steps, step: 0.94433E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2127912669E-04 after 2341 steps, step: 0.18368E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9982136459E-05 after 2342 steps, step: 0.41622E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8347673720E-05 after 2343 steps, step: 0.66791E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9959585885E-05 after 2344 steps, step: 0.83836E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1039282266E-04 after 2345 steps, step: 0.16992E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4563328385E-04 after 2346 steps, step: 0.32983E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9629507669E-05 after 2347 steps, step: 0.66930E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6726795702E-05 after 2348 steps, step: 0.14543E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9237626083E-05 after 2349 steps, step: 0.94231E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1102935783E-04 after 2350 steps, step: 0.12779E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3617955370E-04 after 2351 steps, step: 0.38501E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9081993662E-05 after 2352 steps, step: 0.28346E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8165158568E-05 after 2353 steps, step: 0.21074E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1083364460E-04 after 2354 steps, step: 0.11564E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1338566581E-04 after 2355 steps, step: 0.19101E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3243304698E-04 after 2356 steps, step: 0.49111E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8574080890E-05 after 2357 steps, step: 0.62005E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8083272956E-05 after 2358 steps, step: 0.12059E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1069763391E-04 after 2359 steps, step: 0.10171E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2761354021E-04 after 2360 steps, step: 0.18644E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1048963511E-04 after 2361 steps, step: 0.88180E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7610254373E-05 after 2362 steps, step: 0.92751E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9832573251E-05 after 2363 steps, step: 0.12422E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1047632443E-04 after 2364 steps, step: 0.15478E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3014770024E-04 after 2365 steps, step: 0.33522E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9185778081E-05 after 2366 steps, step: 0.11253E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7087491859E-05 after 2367 steps, step: 0.25783E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9310309811E-05 after 2368 steps, step: 0.86717E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2106233055E-04 after 2369 steps, step: 0.18232E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1159331078E-04 after 2370 steps, step: 0.15957E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8541861852E-05 after 2371 steps, step: 0.23697E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1165789461E-04 after 2372 steps, step: 0.19012E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2267528591E-04 after 2373 steps, step: 0.32684E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9843347585E-05 after 2374 steps, step: 0.20364E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9166623199E-05 after 2375 steps, step: 0.27740E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1075722171E-04 after 2376 steps, step: 0.86453E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1533131357E-04 after 2377 steps, step: 0.24309E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1831376269E-04 after 2378 steps, step: 0.39154E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8279349291E-05 after 2379 steps, step: 0.13147E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9625449940E-05 after 2380 steps, step: 0.48938E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1217812550E-04 after 2381 steps, step: 0.11676E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3232340609E-04 after 2382 steps, step: 0.35700E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1025447997E-04 after 2383 steps, step: 0.64512E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8038780128E-05 after 2384 steps, step: 0.53218E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1044409183E-04 after 2385 steps, step: 0.14051E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1245228903E-04 after 2386 steps, step: 0.21214E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4531112961E-04 after 2387 steps, step: 0.48683E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9889903862E-05 after 2388 steps, step: 0.81060E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7098587944E-05 after 2389 steps, step: 0.16680E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9192212538E-05 after 2390 steps, step: 0.88313E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1109943338E-04 after 2391 steps, step: 0.13747E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3453599070E-04 after 2392 steps, step: 0.40034E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9001973539E-05 after 2393 steps, step: 0.27149E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7453452747E-05 after 2394 steps, step: 0.23216E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1049523821E-04 after 2395 steps, step: 0.11520E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1348009321E-04 after 2396 steps, step: 0.18967E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3036516381E-04 after 2397 steps, step: 0.43751E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9423324156E-05 after 2398 steps, step: 0.24271E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8582660869E-05 after 2399 steps, step: 0.35533E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1172748884E-04 after 2400 steps, step: 0.12478E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1525475727E-04 after 2401 steps, step: 0.23552E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2710578343E-04 after 2402 steps, step: 0.50878E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9029304254E-05 after 2403 steps, step: 0.39478E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8507386053E-05 after 2404 steps, step: 0.28266E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1117074565E-04 after 2405 steps, step: 0.10713E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1716247318E-04 after 2406 steps, step: 0.24188E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1318121524E-04 after 2407 steps, step: 0.32895E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8579633296E-05 after 2408 steps, step: 0.97062E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1221138199E-04 after 2409 steps, step: 0.16884E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1428536309E-04 after 2410 steps, step: 0.13736E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1223917006E-04 after 2411 steps, step: 0.21593E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3268801671E-04 after 2412 steps, step: 0.39848E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1075584632E-04 after 2413 steps, step: 0.32885E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9198983969E-05 after 2414 steps, step: 0.12513E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1164290366E-04 after 2415 steps, step: 0.13400E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1346959574E-04 after 2416 steps, step: 0.25252E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2487274115E-04 after 2417 steps, step: 0.45981E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7901466625E-05 after 2418 steps, step: 0.51664E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7814365205E-05 after 2419 steps, step: 0.81296E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1011946792E-04 after 2420 steps, step: 0.78925E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1896858786E-04 after 2421 steps, step: 0.15064E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9540633808E-05 after 2422 steps, step: 0.16807E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7667936926E-05 after 2423 steps, step: 0.12873E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1064708405E-04 after 2424 steps, step: 0.15233E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1621507374E-04 after 2425 steps, step: 0.21633E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9916417244E-05 after 2426 steps, step: 0.11160E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8043040219E-05 after 2427 steps, step: 0.12281E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1105397729E-04 after 2428 steps, step: 0.10839E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1136856505E-04 after 2429 steps, step: 0.16965E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8837529545E-05 after 2430 steps, step: 0.13430E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1237664332E-04 after 2431 steps, step: 0.19661E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1136291983E-04 after 2432 steps, step: 0.10350E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9617908835E-05 after 2433 steps, step: 0.46193E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1312325446E-04 after 2434 steps, step: 0.19500E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1192679902E-04 after 2435 steps, step: 0.14388E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9464308435E-05 after 2436 steps, step: 0.49951E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9842650529E-05 after 2437 steps, step: 0.23151E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1667058860E-04 after 2438 steps, step: 0.15859E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1016132839E-04 after 2439 steps, step: 0.34596E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7760846869E-05 after 2440 steps, step: 0.10465E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8726960333E-05 after 2441 steps, step: 0.87597E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1872972179E-04 after 2442 steps, step: 0.23686E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9150207822E-05 after 2443 steps, step: 0.16471E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6996267637E-05 after 2444 steps, step: 0.14836E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8669383724E-05 after 2445 steps, step: 0.84226E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1613305780E-04 after 2446 steps, step: 0.15358E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1052873389E-04 after 2447 steps, step: 0.10353E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8575709606E-05 after 2448 steps, step: 0.22870E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1147606395E-04 after 2449 steps, step: 0.17061E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1320541698E-04 after 2450 steps, step: 0.29886E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1201114699E-04 after 2451 steps, step: 0.18284E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1080087459E-04 after 2452 steps, step: 0.16449E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1288012342E-04 after 2453 steps, step: 0.11914E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1063822347E-04 after 2454 steps, step: 0.12299E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1075273629E-04 after 2455 steps, step: 0.21429E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1354844907E-04 after 2456 steps, step: 0.23343E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9937375171E-05 after 2457 steps, step: 0.17222E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8967919024E-05 after 2458 steps, step: 0.14008E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1158675817E-04 after 2459 steps, step: 0.12254E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1092560486E-04 after 2460 steps, step: 0.14069E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9134476160E-05 after 2461 steps, step: 0.97157E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9946224917E-05 after 2462 steps, step: 0.15065E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1208136969E-04 after 2463 steps, step: 0.17548E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9702729826E-05 after 2464 steps, step: 0.16566E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1232136773E-04 after 2465 steps, step: 0.25242E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1324671915E-04 after 2466 steps, step: 0.16857E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1010216276E-04 after 2467 steps, step: 0.65087E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1046163129E-04 after 2468 steps, step: 0.14625E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1499807937E-04 after 2469 steps, step: 0.16439E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1023206976E-04 after 2470 steps, step: 0.11543E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8831714270E-05 after 2471 steps, step: 0.24454E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1191850692E-04 after 2472 steps, step: 0.12887E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1079502830E-04 after 2473 steps, step: 0.11100E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1731229896E-04 after 2474 steps, step: 0.28275E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1289869308E-04 after 2475 steps, step: 0.13991E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8345326434E-05 after 2476 steps, step: 0.24517E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8274836948E-05 after 2477 steps, step: 0.58575E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1153158679E-04 after 2478 steps, step: 0.16939E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1357568415E-04 after 2479 steps, step: 0.34592E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9868034851E-05 after 2480 steps, step: 0.16616E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9004122772E-05 after 2481 steps, step: 0.10175E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1095622374E-04 after 2482 steps, step: 0.12548E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1811074880E-04 after 2483 steps, step: 0.20515E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8885208712E-05 after 2484 steps, step: 0.59975E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7965410908E-05 after 2485 steps, step: 0.79832E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9090278715E-05 after 2486 steps, step: 0.11017E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2430612800E-04 after 2487 steps, step: 0.28468E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8216575992E-05 after 2488 steps, step: 0.72413E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6593729732E-05 after 2489 steps, step: 0.36979E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8325349688E-05 after 2490 steps, step: 0.88210E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9971123504E-05 after 2491 steps, step: 0.13765E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2445833531E-04 after 2492 steps, step: 0.34870E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7678356456E-05 after 2493 steps, step: 0.17980E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7273360356E-05 after 2494 steps, step: 0.18081E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9692626428E-05 after 2495 steps, step: 0.10339E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1948556305E-04 after 2496 steps, step: 0.21231E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9390994143E-05 after 2497 steps, step: 0.15075E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7457740217E-05 after 2498 steps, step: 0.12904E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9533111299E-05 after 2499 steps, step: 0.14477E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1600239057E-04 after 2500 steps, step: 0.21226E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9235046835E-05 after 2501 steps, step: 0.15051E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6930056480E-05 after 2502 steps, step: 0.39401E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1028863698E-04 after 2503 steps, step: 0.66843E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1022425037E-04 after 2504 steps, step: 0.77193E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8867533245E-05 after 2505 steps, step: 0.12342E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1711908302E-04 after 2506 steps, step: 0.28141E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9215033215E-05 after 2507 steps, step: 0.14722E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8121513640E-05 after 2508 steps, step: 0.24658E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1327680157E-04 after 2509 steps, step: 0.14794E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1712680078E-04 after 2510 steps, step: 0.16929E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9079272931E-05 after 2511 steps, step: 0.13129E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7365349791E-05 after 2512 steps, step: 0.10161E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9682252215E-05 after 2513 steps, step: 0.15491E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1106628669E-04 after 2514 steps, step: 0.25553E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4606305640E-04 after 2515 steps, step: 0.57994E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8021018414E-05 after 2516 steps, step: 0.21004E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6481771619E-05 after 2517 steps, step: 0.18402E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8704642182E-05 after 2518 steps, step: 0.80585E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1209299993E-04 after 2519 steps, step: 0.17341E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1653937978E-04 after 2520 steps, step: 0.40027E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7061427726E-05 after 2521 steps, step: 0.25617E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7788595478E-05 after 2522 steps, step: 0.38914E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9640627336E-05 after 2523 steps, step: 0.96114E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2450138725E-04 after 2524 steps, step: 0.22398E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9066051832E-05 after 2525 steps, step: 0.11010E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7031829726E-05 after 2526 steps, step: 0.72333E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8907096372E-05 after 2527 steps, step: 0.11923E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1150239425E-04 after 2528 steps, step: 0.18339E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1922282212E-04 after 2529 steps, step: 0.35012E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7357539438E-05 after 2530 steps, step: 0.15558E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7448157081E-05 after 2531 steps, step: 0.13824E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9121551206E-05 after 2532 steps, step: 0.63188E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1834304979E-04 after 2533 steps, step: 0.18013E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8841045963E-05 after 2534 steps, step: 0.15435E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7388409547E-05 after 2535 steps, step: 0.12405E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1009259869E-04 after 2536 steps, step: 0.17485E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1606059706E-04 after 2537 steps, step: 0.22542E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1059679081E-04 after 2538 steps, step: 0.16498E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8232707468E-05 after 2539 steps, step: 0.11555E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1189798231E-04 after 2540 steps, step: 0.84921E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8731260332E-05 after 2541 steps, step: 0.47139E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8053993786E-05 after 2542 steps, step: 0.11832E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9228661785E-05 after 2543 steps, step: 0.14939E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1573235656E-04 after 2544 steps, step: 0.27405E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8487555127E-05 after 2545 steps, step: 0.58785E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8462850786E-05 after 2546 steps, step: 0.49917E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9543348404E-05 after 2547 steps, step: 0.87221E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1650548491E-04 after 2548 steps, step: 0.21291E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9586365251E-05 after 2549 steps, step: 0.19371E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7553928307E-05 after 2550 steps, step: 0.90852E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1089889786E-04 after 2551 steps, step: 0.17374E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1395263025E-04 after 2552 steps, step: 0.16939E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9613979100E-05 after 2553 steps, step: 0.66498E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8866690028E-05 after 2554 steps, step: 0.18379E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1103243117E-04 after 2555 steps, step: 0.93338E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9495897104E-05 after 2556 steps, step: 0.72051E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1573898296E-04 after 2557 steps, step: 0.27538E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1268451251E-04 after 2558 steps, step: 0.12747E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7148563325E-05 after 2559 steps, step: 0.31519E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5939757328E-05 after 2560 steps, step: 0.32032E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8751770101E-05 after 2561 steps, step: 0.10215E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1015897032E-04 after 2562 steps, step: 0.18464E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3062789649E-04 after 2563 steps, step: 0.42132E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6202886542E-05 after 2564 steps, step: 0.12990E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5186979942E-05 after 2565 steps, step: 0.80911E-06 mylbfgs> Energy and RMS force= -1037.105357 0.7275015337E-05 after 2566 steps, step: 0.59730E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1063350529E-04 after 2567 steps, step: 0.10472E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6711739432E-05 after 2568 steps, step: 0.15464E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4830195786E-05 after 2569 steps, step: 0.50227E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7275806815E-05 after 2570 steps, step: 0.72890E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9694893012E-05 after 2571 steps, step: 0.66704E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6442464583E-05 after 2572 steps, step: 0.35781E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6018140525E-05 after 2573 steps, step: 0.77824E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6980744855E-05 after 2574 steps, step: 0.38954E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6905669276E-05 after 2575 steps, step: 0.51196E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1252716766E-04 after 2576 steps, step: 0.14997E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7855761378E-05 after 2577 steps, step: 0.11540E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4234246340E-05 after 2578 steps, step: 0.36001E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4163299654E-05 after 2579 steps, step: 0.14040E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6986802286E-05 after 2580 steps, step: 0.55472E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1096727621E-04 after 2581 steps, step: 0.11722E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5207810016E-05 after 2582 steps, step: 0.55970E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4842523833E-05 after 2583 steps, step: 0.71951E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5632859180E-05 after 2584 steps, step: 0.60809E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1298144572E-04 after 2585 steps, step: 0.12719E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5217236261E-05 after 2586 steps, step: 0.53200E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4064556738E-05 after 2587 steps, step: 0.17539E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5091792991E-05 after 2588 steps, step: 0.24888E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9102693654E-05 after 2589 steps, step: 0.69033E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5196821967E-05 after 2590 steps, step: 0.38908E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3833862290E-05 after 2591 steps, step: 0.69195E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5083186038E-05 after 2592 steps, step: 0.52562E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5556466596E-05 after 2593 steps, step: 0.74331E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6032951037E-05 after 2594 steps, step: 0.55454E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5756778033E-05 after 2595 steps, step: 0.56514E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4371507357E-05 after 2596 steps, step: 0.22129E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4759114619E-05 after 2597 steps, step: 0.24854E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8678001088E-05 after 2598 steps, step: 0.82881E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4366631345E-05 after 2599 steps, step: 0.55765E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4106620175E-05 after 2600 steps, step: 0.54684E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5170147938E-05 after 2601 steps, step: 0.64315E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1078988147E-04 after 2602 steps, step: 0.95861E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4874580475E-05 after 2603 steps, step: 0.18237E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3981928674E-05 after 2604 steps, step: 0.20381E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4671762364E-05 after 2605 steps, step: 0.23193E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5555618229E-05 after 2606 steps, step: 0.62492E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1398378912E-04 after 2607 steps, step: 0.13204E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3728729783E-05 after 2608 steps, step: 0.15464E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3352661322E-05 after 2609 steps, step: 0.15330E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4580946966E-05 after 2610 steps, step: 0.43218E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7202262563E-05 after 2611 steps, step: 0.57914E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4834871299E-05 after 2612 steps, step: 0.69189E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3862874759E-05 after 2613 steps, step: 0.33315E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6475135865E-05 after 2614 steps, step: 0.50130E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5063042306E-05 after 2615 steps, step: 0.23246E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4482640989E-05 after 2616 steps, step: 0.35170E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5186466158E-05 after 2617 steps, step: 0.68846E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7171469985E-05 after 2618 steps, step: 0.58453E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4389553671E-05 after 2619 steps, step: 0.11428E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3944157500E-05 after 2620 steps, step: 0.23983E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4366338072E-05 after 2621 steps, step: 0.23925E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9847318351E-05 after 2622 steps, step: 0.76754E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4131012183E-05 after 2623 steps, step: 0.38947E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3531645115E-05 after 2624 steps, step: 0.21088E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3928757020E-05 after 2625 steps, step: 0.43602E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6940425498E-05 after 2626 steps, step: 0.50261E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3898868668E-05 after 2627 steps, step: 0.49130E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3197992583E-05 after 2628 steps, step: 0.23887E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5336919810E-05 after 2629 steps, step: 0.31435E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4662857915E-05 after 2630 steps, step: 0.29391E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3984528203E-05 after 2631 steps, step: 0.26801E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6665468677E-05 after 2632 steps, step: 0.68096E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4194540457E-05 after 2633 steps, step: 0.26461E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3594492816E-05 after 2634 steps, step: 0.65802E-06 mylbfgs> Energy and RMS force= -1037.105357 0.4444838396E-05 after 2635 steps, step: 0.38713E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8189814834E-05 after 2636 steps, step: 0.41925E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3840081780E-05 after 2637 steps, step: 0.36195E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2778557482E-05 after 2638 steps, step: 0.16749E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3806452409E-05 after 2639 steps, step: 0.31504E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3912175784E-05 after 2640 steps, step: 0.42426E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1294670191E-04 after 2641 steps, step: 0.80127E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3310115387E-05 after 2642 steps, step: 0.20663E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2211740302E-05 after 2643 steps, step: 0.50213E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2943009173E-05 after 2644 steps, step: 0.15338E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3798206864E-05 after 2645 steps, step: 0.30389E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9520991948E-05 after 2646 steps, step: 0.83690E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2722196836E-05 after 2647 steps, step: 0.72170E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2541336852E-05 after 2648 steps, step: 0.53420E-06 mylbfgs> Energy and RMS force= -1037.105357 0.3503137908E-05 after 2649 steps, step: 0.25944E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8354715556E-05 after 2650 steps, step: 0.51818E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3142979535E-05 after 2651 steps, step: 0.90936E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2414390613E-05 after 2652 steps, step: 0.12694E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2942384046E-05 after 2653 steps, step: 0.21181E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3849095913E-05 after 2654 steps, step: 0.37614E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7536268835E-05 after 2655 steps, step: 0.77607E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2775333313E-05 after 2656 steps, step: 0.56781E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2612650920E-05 after 2657 steps, step: 0.59553E-06 mylbfgs> Energy and RMS force= -1037.105357 0.3152895574E-05 after 2658 steps, step: 0.16082E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6743057483E-05 after 2659 steps, step: 0.39988E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3079014349E-05 after 2660 steps, step: 0.30493E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2436050787E-05 after 2661 steps, step: 0.21851E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2988890926E-05 after 2662 steps, step: 0.27535E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4972229634E-05 after 2663 steps, step: 0.34550E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3012199727E-05 after 2664 steps, step: 0.21799E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2257970319E-05 after 2665 steps, step: 0.12787E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3289869800E-05 after 2666 steps, step: 0.15399E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3914960020E-05 after 2667 steps, step: 0.22459E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2713524077E-05 after 2668 steps, step: 0.13826E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2729540489E-05 after 2669 steps, step: 0.32627E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3699299981E-05 after 2670 steps, step: 0.18112E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2925350986E-05 after 2671 steps, step: 0.90472E-06 mylbfgs> Energy and RMS force= -1037.105357 0.3313059331E-05 after 2672 steps, step: 0.32071E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3991805269E-05 after 2673 steps, step: 0.16372E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2679753462E-05 after 2674 steps, step: 0.34558E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2572088999E-05 after 2675 steps, step: 0.24374E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2993539404E-05 after 2676 steps, step: 0.22693E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6530822051E-05 after 2677 steps, step: 0.54357E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2716623295E-05 after 2678 steps, step: 0.45169E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2056230574E-05 after 2679 steps, step: 0.68485E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2898103148E-05 after 2680 steps, step: 0.15770E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5208536679E-05 after 2681 steps, step: 0.29508E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2772994326E-05 after 2682 steps, step: 0.12823E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2207497696E-05 after 2683 steps, step: 0.29423E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2541303919E-05 after 2684 steps, step: 0.18690E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3271189598E-05 after 2685 steps, step: 0.40665E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1165583590E-04 after 2686 steps, step: 0.72025E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2435597237E-05 after 2687 steps, step: 0.28445E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1900282626E-05 after 2688 steps, step: 0.77247E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2530853702E-05 after 2689 steps, step: 0.17102E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3302441453E-05 after 2690 steps, step: 0.26189E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5906103015E-05 after 2691 steps, step: 0.69452E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2257816641E-05 after 2692 steps, step: 0.11095E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2266230675E-05 after 2693 steps, step: 0.95516E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2732250568E-05 after 2694 steps, step: 0.18478E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6535558647E-05 after 2695 steps, step: 0.36107E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2492055439E-05 after 2696 steps, step: 0.14682E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1843809276E-05 after 2697 steps, step: 0.11925E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2318464726E-05 after 2698 steps, step: 0.16266E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3519587888E-05 after 2699 steps, step: 0.24831E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2135694983E-05 after 2700 steps, step: 0.25245E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1543561536E-05 after 2701 steps, step: 0.89704E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2322381335E-05 after 2702 steps, step: 0.13974E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2610538056E-05 after 2703 steps, step: 0.88464E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2099693944E-05 after 2704 steps, step: 0.11788E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3543600141E-05 after 2705 steps, step: 0.30330E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2003665270E-05 after 2706 steps, step: 0.74047E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1733953926E-05 after 2707 steps, step: 0.20073E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2236062742E-05 after 2708 steps, step: 0.14935E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3481648149E-05 after 2709 steps, step: 0.17184E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1613871949E-05 after 2710 steps, step: 0.95074E-07 mylbfgs> Energy and RMS force= -1037.105357 0.1189549026E-05 after 2711 steps, step: 0.52920E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1731303927E-05 after 2712 steps, step: 0.11368E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1820618630E-05 after 2713 steps, step: 0.15089E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4946833341E-05 after 2714 steps, step: 0.28704E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1345578026E-05 after 2715 steps, step: 0.87003E-06 mylbfgs> Energy and RMS force= -1037.105357 0.9786612744E-06 after 2716 steps, step: 0.30873E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0005443118 mylbfgs> Final energy is -1037.1053574495124 Minus side of path: 2717 steps. Energy= -1037.105357 time= 150.29 path> number of entries in EofS file= 5386 Frames will be dumped to points.path.xyz with probability 0.3750/ 0.3682 steps on the plus/minus sides Transition state will be frame number 148 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1037.2666150 1.5126 -1035.7540536 1.3513 -1037.1053574 6.386 2.360 374.464 1.191 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614999618923 RMS= 0.000000933731568 minpermdist> initial energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 minpermdist> Initial distance before standard orientation= 3.547338824 minpermdist> final energy for structure A= -1037.266614999625062 RMS= 0.000000933731875 minpermdist> final energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 Known (#4) *NEW* (Placed in 5) align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357449512439 RMS= 0.000000978661274 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 69.72895649 minpermdist> final energy for structure A= -1037.105357449512667 RMS= 0.000000978661720 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 addnewmin> distance from MINPERMDIST/NEWMINDIST= 69.72895649 for 1 and 5 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357449512667 RMS= 0.000000978661720 minpermdist> initial energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> Initial distance before standard orientation= 47.10904515 minpermdist> final energy for structure A= -1037.105357449508574 RMS= 0.000000978661233 minpermdist> final energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 addnewmin> distance from MINPERMDIST/NEWMINDIST= 47.02692762 for 2 and 5 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357449508574 RMS= 0.000000978661233 minpermdist> initial energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 minpermdist> Initial distance before standard orientation= 68.00310697 minpermdist> final energy for structure A= -1037.105357449503117 RMS= 0.000000978661590 minpermdist> final energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 addnewmin> distance from MINPERMDIST/NEWMINDIST= 68.00310697 for 3 and 5 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357449503117 RMS= 0.000000978661590 minpermdist> initial energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 minpermdist> Initial distance before standard orientation= 2.360293903 minpermdist> final energy for structure A= -1037.105357449498342 RMS= 0.000000978661647 minpermdist> final energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 addnewmin> distance from MINPERMDIST/NEWMINDIST= 2.360293903 for 4 and 5 Unconnected minimum 5 found its way to S set. align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614995138525 RMS= 0.000000933599411 minpermdist> initial energy for structure B= -1037.266614999618923 RMS= 0.000000933731568 minpermdist> Initial distance before standard orientation= 0.1406215252E-02 minpermdist> final energy for structure A= -1037.266614995133523 RMS= 0.000000933599599 minpermdist> final energy for structure B= -1037.266614999618923 RMS= 0.000000933731568 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614995133523 RMS= 0.000000933599599 minpermdist> initial energy for structure B= -1037.105357449512439 RMS= 0.000000978661274 minpermdist> Initial distance before standard orientation= 2.360354089 minpermdist> final energy for structure A= -1037.266614995143527 RMS= 0.000000933599370 minpermdist> final energy for structure B= -1037.105357449512439 RMS= 0.000000978661274 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357448976974 RMS= 0.000000974192619 minpermdist> initial energy for structure B= -1037.105357449512439 RMS= 0.000000978661274 minpermdist> Initial distance before standard orientation= 0.9873971485E-04 minpermdist> final energy for structure A= -1037.105357448969698 RMS= 0.000000974192614 minpermdist> final energy for structure B= -1037.105357449512439 RMS= 0.000000978661274 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357448969698 RMS= 0.000000974192614 minpermdist> initial energy for structure B= -1037.266614999618923 RMS= 0.000000933731568 minpermdist> Initial distance before standard orientation= 2.360285371 minpermdist> final energy for structure A= -1037.105357448972427 RMS= 0.000000974192770 minpermdist> final energy for structure B= -1037.266614999618923 RMS= 0.000000933731568 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>> newconnect> initial energy= -1037.105357 RMS force= 0.9741927695E-06 newconnect> ts energy = -1033.260473 RMS force= 0.9728109583E-06 newconnect> final energy = -1036.114655 RMS force= 0.8263394009E-06 newconnect> minimum and transition state coordinates read from file redopoints align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357448972427 RMS= 0.000000974192770 minpermdist> initial energy for structure B= -1033.260472928977606 RMS= 0.000000972810958 minpermdist> Initial distance before standard orientation= 6.770934081 minpermdist> final energy for structure A= -1037.105357448982431 RMS= 0.000000974192235 minpermdist> final energy for structure B= -1033.260472928977606 RMS= 0.000000972810958 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921269221 RMS= 0.000000826339401 minpermdist> initial energy for structure B= -1033.260472928977606 RMS= 0.000000972810958 minpermdist> Initial distance before standard orientation= 5.785542403 minpermdist> final energy for structure A= -1036.114654921270812 RMS= 0.000000826339601 minpermdist> final energy for structure B= -1033.260472928977606 RMS= 0.000000972810958 tryconnect> Initial distances of transition state to minima are : 6.7709340815 5.7855424028 newneb> Number of atoms or variables = 446 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Using 1 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Number of iterations: min, max = 0, 0 KeyMin> RMS convergence criterion is set to 0.01 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 newneb> Setting tangent vector and hence initial eigenvector guess to difference between minima newneb> mean image separation is 0.0000 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" NEB coordinates were saved to binary file "neb.out" Time to go through NEB: 7.9989999999270367E-003 time= 0.01 sec (0.01 sec/iteration) Following 1 images are candidates for TS: 1 Index of first candidate is 2 Image energies are -1046.4273291463569 1.0000000000000000E+100 -1034.1748612992051 bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1033.2604729290 kcal/mol potential> RMS force: .9728109583E-06 |gradient|=.3558414300E-04 D,D2,D3,E+,E-,E,RMS= 0.72304 0.72307 0.72301 -1033.26047257 -1033.26047257 -1033.26047293 1.32 predicted gradient component= -0.1077182787E-05 xmylbfgs> Eigenvalue and RMS= 0.7230696302 1.315095487 after 0 steps D,D2,D3,E+,E-,E,RMS= 10.651 10.651 10.651 -1033.26046760 -1033.26046760 -1033.26047293 7.90 predicted gradient component= -0.1043758857E-05 xmylbfgs> Eigenvalue, RMS, % change= 10.65110137 7.900605307 93.21131585 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 0.23968 0.23966 0.23969 -1033.26047281 -1033.26047281 -1033.26047293 0.341 predicted gradient component= -0.1074226930E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2396624466 0.3406643534 4344.209562 after 2 steps, step: 0.0804075286 D,D2,D3,E+,E-,E,RMS= 0.21129 0.21128 0.21130 -1033.26047282 -1033.26047282 -1033.26047293 0.253 predicted gradient component= -0.1081275514E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2112773841 0.2534475777 13.43497441 after 3 steps, step: 0.0031624275 D,D2,D3,E+,E-,E,RMS= 0.17186 0.17192 0.17181 -1033.26047284 -1033.26047284 -1033.26047293 0.256 predicted gradient component= -0.1073090061E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1719154258 0.2559204249 22.89611779 after 4 steps, step: 0.0065973200 D,D2,D3,E+,E-,E,RMS= 0.13150 0.13149 0.13152 -1033.26047286 -1033.26047286 -1033.26047293 0.214 predicted gradient component= -0.1055354915E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1314885207 0.2136787829 30.74557757 after 5 steps, step: 0.0113548682 D,D2,D3,E+,E-,E,RMS= 0.13183 0.13185 0.13182 -1033.26047286 -1033.26047286 -1033.26047293 0.455 predicted gradient component= -0.1074567990E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1318489574 0.4552758219 0.2733709260 after 6 steps, step: 0.0108888346 D,D2,D3,E+,E-,E,RMS= 0.10845 0.10847 0.10843 -1033.26047288 -1033.26047287 -1033.26047293 0.142 predicted gradient component= -0.1070134203E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1084746380 0.1415529881 21.54818837 after 7 steps, step: 0.0030977041 D,D2,D3,E+,E-,E,RMS= 0.10151 0.10152 0.10150 -1033.26047288 -1033.26047288 -1033.26047293 0.930E-01 predicted gradient component= -0.1071725819E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1015227478 0.9298784491E-01 6.847618232 after 8 steps, step: 0.0020711008 D,D2,D3,E+,E-,E,RMS= 0.92138E-01 0.92179E-01 0.92097E-01 -1033.26047288 -1033.26047288 -1033.26047293 0.111 predicted gradient component= -0.1070702638E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9217935968E-01 0.1112804275 10.13609575 after 9 steps, step: 0.0057902855 D,D2,D3,E+,E-,E,RMS= 0.87107E-01 0.87171E-01 0.87044E-01 -1033.26047289 -1033.26047288 -1033.26047293 0.211 predicted gradient component= -0.1083776624E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8717073662E-01 0.2105467015 5.745762006 after 10 steps, step: 0.0059500966 D,D2,D3,E+,E-,E,RMS= 0.80504E-01 0.80526E-01 0.80483E-01 -1033.26047289 -1033.26047289 -1033.26047293 0.108 predicted gradient component= -0.1101511771E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8052567993E-01 0.1077792690 8.252096340 after 11 steps, step: 0.0032709108 D,D2,D3,E+,E-,E,RMS= 0.74368E-01 0.74403E-01 0.74334E-01 -1033.26047289 -1033.26047289 -1033.26047293 0.798E-01 predicted gradient component= -0.1090711521E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7440311858E-01 0.7975107144E-01 8.228904194 after 12 steps, step: 0.0048073067 D,D2,D3,E+,E-,E,RMS= 0.70112E-01 0.70200E-01 0.70023E-01 -1033.26047290 -1033.26047289 -1033.26047293 0.909E-01 predicted gradient component= -0.1093098945E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7020016647E-01 0.9094338598E-01 5.987097076 after 13 steps, step: 0.0043600576 D,D2,D3,E+,E-,E,RMS= 0.68990E-01 0.68987E-01 0.68993E-01 -1033.26047290 -1033.26047289 -1033.26047293 0.237 predicted gradient component= -0.1089347279E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6898717701E-01 0.2372412481 1.758282495 after 14 steps, step: 0.0083611699 D,D2,D3,E+,E-,E,RMS= 0.62823E-01 0.62840E-01 0.62806E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.745E-01 predicted gradient component= -0.1086391421E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6284010767E-01 0.7450366904E-01 9.782079582 after 15 steps, step: 0.0012459331 D,D2,D3,E+,E-,E,RMS= 0.61092E-01 0.61126E-01 0.61058E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.562E-01 predicted gradient component= -0.1091393642E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6112605588E-01 0.5621881623E-01 2.804126276 after 16 steps, step: 0.0010401335 D,D2,D3,E+,E-,E,RMS= 0.58613E-01 0.58625E-01 0.58600E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.667E-01 predicted gradient component= -0.1099238034E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5862543019E-01 0.6674095354E-01 4.265428298 after 17 steps, step: 0.0028193399 D,D2,D3,E+,E-,E,RMS= 0.55530E-01 0.55581E-01 0.55479E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.894E-01 predicted gradient component= -0.1084799806E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5558123768E-01 0.8935758440E-01 5.477014604 after 18 steps, step: 0.0043213479 D,D2,D3,E+,E-,E,RMS= 0.53593E-01 0.53597E-01 0.53589E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.829E-01 predicted gradient component= -0.1100943336E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5359707632E-01 0.8290572094E-01 3.701995525 after 19 steps, step: 0.0055225806 D,D2,D3,E+,E-,E,RMS= 0.52019E-01 0.52037E-01 0.52001E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.477E-01 predicted gradient component= -0.1083094503E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5203678321E-01 0.4769836642E-01 2.998442658 after 20 steps, step: 0.0009265676 D,D2,D3,E+,E-,E,RMS= 0.50310E-01 0.50321E-01 0.50299E-01 -1033.26047290 -1033.26047290 -1033.26047293 0.539E-01 predicted gradient component= -0.1118792170E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5032129774E-01 0.5389226297E-01 3.409064450 after 21 steps, step: 0.0021459903 D,D2,D3,E+,E-,E,RMS= 0.48296E-01 0.48313E-01 0.48279E-01 -1033.26047291 -1033.26047290 -1033.26047293 0.583E-01 predicted gradient component= -0.1109015102E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4831348940E-01 0.5828651221E-01 4.155792441 after 22 steps, step: 0.0039247738 D,D2,D3,E+,E-,E,RMS= 0.47846E-01 0.47857E-01 0.47834E-01 -1033.26047291 -1033.26047290 -1033.26047293 0.165 predicted gradient component= -0.1123453330E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4785721968E-01 0.1650429005 0.9533978879 after 23 steps, step: 0.0091848406 D,D2,D3,E+,E-,E,RMS= 0.44480E-01 0.44481E-01 0.44479E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.492E-01 predicted gradient component= -0.1130842975E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4448117506E-01 0.4924858668E-01 7.589827849 after 24 steps, step: 0.0016035390 D,D2,D3,E+,E-,E,RMS= 0.43740E-01 0.43752E-01 0.43728E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.372E-01 predicted gradient component= -0.1119019544E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4375161347E-01 0.3724816619E-01 1.667507866 after 25 steps, step: 0.0006764126 D,D2,D3,E+,E-,E,RMS= 0.42567E-01 0.42555E-01 0.42579E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.443E-01 predicted gradient component= -0.1142097972E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4255480874E-01 0.4432939478E-01 2.812384224 after 26 steps, step: 0.0028953218 D,D2,D3,E+,E-,E,RMS= 0.41675E-01 0.41669E-01 0.41682E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.114 predicted gradient component= -0.1125386007E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4166878327E-01 0.1144465341 2.126353111 after 27 steps, step: 0.0061117166 D,D2,D3,E+,E-,E,RMS= 0.40128E-01 0.40205E-01 0.40051E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.492E-01 predicted gradient component= -0.1120270099E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4020451116E-01 0.4915452246E-01 3.642059236 after 28 steps, step: 0.0020090450 D,D2,D3,E+,E-,E,RMS= 0.39252E-01 0.39280E-01 0.39224E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.329E-01 predicted gradient component= -0.1135731509E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3927981341E-01 0.3292726757E-01 2.354129680 after 29 steps, step: 0.0030979912 D,D2,D3,E+,E-,E,RMS= 0.38654E-01 0.38652E-01 0.38656E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.362E-01 predicted gradient component= -0.1138801053E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3865152204E-01 0.3624568585E-01 1.625528159 after 30 steps, step: 0.0030009342 D,D2,D3,E+,E-,E,RMS= 0.37351E-01 0.37382E-01 0.37319E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.510E-01 predicted gradient component= -0.1161083674E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3738185718E-01 0.5103072023E-01 3.396473466 after 31 steps, step: 0.0054110371 D,D2,D3,E+,E-,E,RMS= 0.37163E-01 0.37185E-01 0.37141E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.982E-01 predicted gradient component= -0.1166881702E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3718528301E-01 0.9816910438E-01 0.5286343162 after 32 steps, step: 0.0075823726 D,D2,D3,E+,E-,E,RMS= 0.35999E-01 0.36009E-01 0.35989E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.338E-01 predicted gradient component= -0.1161424734E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3600901979E-01 0.3377599230E-01 3.266579405 after 33 steps, step: 0.0019769529 D,D2,D3,E+,E-,E,RMS= 0.35574E-01 0.35555E-01 0.35592E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.311E-01 predicted gradient component= -0.1169496500E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3555471688E-01 0.3111870483E-01 1.277757076 after 34 steps, step: 0.0007792704 D,D2,D3,E+,E-,E,RMS= 0.34431E-01 0.34426E-01 0.34437E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.456E-01 predicted gradient component= -0.1152216100E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3442587081E-01 0.4558147093E-01 3.279063216 after 35 steps, step: 0.0025230117 D,D2,D3,E+,E-,E,RMS= 0.32991E-01 0.32987E-01 0.32994E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.648E-01 predicted gradient component= -0.1179273568E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3298705701E-01 0.6477239240E-01 4.361752537 after 36 steps, step: 0.0053471039 D,D2,D3,E+,E-,E,RMS= 0.31928E-01 0.31897E-01 0.31959E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.731E-01 predicted gradient component= -0.1166768016E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3189707994E-01 0.7308972409E-01 3.417168818 after 37 steps, step: 0.0089083391 D,D2,D3,E+,E-,E,RMS= 0.30775E-01 0.30812E-01 0.30738E-01 -1033.26047291 -1033.26047291 -1033.26047293 0.351E-01 predicted gradient component= -0.1171315489E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3081214613E-01 0.3508821418E-01 3.521123823 after 38 steps, step: 0.0014265859 D,D2,D3,E+,E-,E,RMS= 0.29942E-01 0.29978E-01 0.29906E-01 -1033.26047292 -1033.26047291 -1033.26047293 0.387E-01 predicted gradient component= -0.1177454578E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2997814343E-01 0.3872448232E-01 2.782035831 after 39 steps, step: 0.0026839032 D,D2,D3,E+,E-,E,RMS= 0.28965E-01 0.29009E-01 0.28921E-01 -1033.26047292 -1033.26047291 -1033.26047293 0.446E-01 predicted gradient component= -0.1160174179E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2900885355E-01 0.4459807958E-01 3.341358816 after 40 steps, step: 0.0049927821 D,D2,D3,E+,E-,E,RMS= 0.28855E-01 0.28854E-01 0.28856E-01 -1033.26047292 -1033.26047291 -1033.26047293 0.124 predicted gradient component= -0.1215767043E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2885386105E-01 0.1240093599 0.5371637929 after 41 steps, step: 0.0127567374 D,D2,D3,E+,E-,E,RMS= 0.27081E-01 0.27104E-01 0.27057E-01 -1033.26047292 -1033.26047291 -1033.26047293 0.340E-01 predicted gradient component= -0.1201783562E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2710420185E-01 0.3403856206E-01 6.455306130 after 42 steps, step: 0.0008999690 D,D2,D3,E+,E-,E,RMS= 0.26592E-01 0.26622E-01 0.26562E-01 -1033.26047292 -1033.26047291 -1033.26047293 0.299E-01 predicted gradient component= -0.1179728315E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2662247757E-01 0.2990667263E-01 1.809464487 after 43 steps, step: 0.0010747188 D,D2,D3,E+,E-,E,RMS= 0.25833E-01 0.25804E-01 0.25861E-01 -1033.26047292 -1033.26047291 -1033.26047293 0.372E-01 predicted gradient component= -0.1219973456E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2580439036E-01 0.3720128151E-01 3.170341177 after 44 steps, step: 0.0042966179 D,D2,D3,E+,E-,E,RMS= 0.25187E-01 0.25229E-01 0.25145E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.101 predicted gradient component= -0.1188709575E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2522923609E-01 0.1012107624 2.279713376 after 45 steps, step: 0.0083443700 D,D2,D3,E+,E-,E,RMS= 0.23998E-01 0.24018E-01 0.23979E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.438E-01 predicted gradient component= -0.1217586032E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2401778613E-01 0.4381215735E-01 5.043970132 after 46 steps, step: 0.0035885203 D,D2,D3,E+,E-,E,RMS= 0.23100E-01 0.23152E-01 0.23048E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.341E-01 predicted gradient component= -0.1185526344E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2315239532E-01 0.3414771467E-01 3.737802522 after 47 steps, step: 0.0043496026 D,D2,D3,E+,E-,E,RMS= 0.22340E-01 0.22339E-01 0.22342E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.416E-01 predicted gradient component= -0.1206331035E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2233911894E-01 0.4159098664E-01 3.640592904 after 48 steps, step: 0.0057156108 D,D2,D3,E+,E-,E,RMS= 0.21294E-01 0.21331E-01 0.21256E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.887E-01 predicted gradient component= -0.1205194167E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2133066255E-01 0.8865593775E-01 4.727731201 after 49 steps, step: 0.0097638543 D,D2,D3,E+,E-,E,RMS= 0.20138E-01 0.20145E-01 0.20132E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.413E-01 predicted gradient component= -0.1226339919E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2014542572E-01 0.4134831644E-01 5.883404225 after 50 steps, step: 0.0069134512 D,D2,D3,E+,E-,E,RMS= 0.19443E-01 0.19499E-01 0.19387E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.335E-01 predicted gradient component= -0.1220087142E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1949860159E-01 0.3349996304E-01 3.317284708 after 51 steps, step: 0.0021153930 D,D2,D3,E+,E-,E,RMS= 0.18524E-01 0.18534E-01 0.18514E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.457E-01 predicted gradient component= -0.1230887392E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1853381883E-01 0.4569702453E-01 5.205526024 after 52 steps, step: 0.0043368104 D,D2,D3,E+,E-,E,RMS= 0.17116E-01 0.17101E-01 0.17132E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.863E-01 predicted gradient component= -0.1245666681E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1710086557E-01 0.8629415258E-01 8.379419491 after 53 steps, step: 0.0080151065 D,D2,D3,E+,E-,E,RMS= 0.15371E-01 0.15384E-01 0.15358E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.611E-01 predicted gradient component= -0.1242256076E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1538398968E-01 0.6107737923E-01 11.16014716 after 54 steps, step: 0.0101088547 D,D2,D3,E+,E-,E,RMS= 0.13697E-01 0.13718E-01 0.13675E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.489E-01 predicted gradient component= -0.1261810212E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1371822853E-01 0.4894992651E-01 12.14268407 after 55 steps, step: 0.0118030895 D,D2,D3,E+,E-,E,RMS= 0.12459E-01 0.12465E-01 0.12453E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.457E-01 predicted gradient component= -0.1254875315E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1246516109E-01 0.4569625339E-01 10.05255716 after 56 steps, step: 0.0110231140 D,D2,D3,E+,E-,E,RMS= 0.11224E-01 0.11216E-01 0.11232E-01 -1033.26047292 -1033.26047292 -1033.26047293 0.488E-01 predicted gradient component= -0.1280113793E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1121605364E-01 0.4882590056E-01 11.13678201 after 57 steps, step: 0.0047132663 D,D2,D3,E+,E-,E,RMS= 0.88335E-02 0.88588E-02 0.88082E-02 -1033.26047293 -1033.26047292 -1033.26047293 0.577E-01 predicted gradient component= -0.1300463737E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8858750785E-02 0.5769204993E-01 26.60987891 after 58 steps, step: 0.0122536284 D,D2,D3,E+,E-,E,RMS= 0.73655E-02 0.73850E-02 0.73461E-02 -1033.26047293 -1033.26047292 -1033.26047293 0.123 predicted gradient component= -0.1283638085E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7384983677E-02 0.1226420855 19.95626764 after 59 steps, step: 0.0170060002 D,D2,D3,E+,E-,E,RMS= 0.49690E-02 0.49923E-02 0.49457E-02 -1033.26047293 -1033.26047293 -1033.26047293 0.584E-01 predicted gradient component= -0.1262719707E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4992349582E-02 0.5836158956E-01 47.92601270 after 60 steps, step: 0.0027089920 D,D2,D3,E+,E-,E,RMS= 0.30200E-02 0.30292E-02 0.30108E-02 -1033.26047293 -1033.26047293 -1033.26047293 0.545E-01 predicted gradient component= -0.1290231921E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3029176366E-02 0.5449835647E-01 64.80881200 after 61 steps, step: 0.0048779372 D,D2,D3,E+,E-,E,RMS= 0.11755E-02 0.11969E-02 0.11541E-02 -1033.26047293 -1033.26047293 -1033.26047293 0.650E-01 predicted gradient component= -0.1321154741E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1196905786E-02 0.6502721980E-01 153.0839437 after 62 steps, step: 0.0084592446 D,D2,D3,E+,E-,E,RMS= -0.19991E-02 -0.19807E-02 -0.20174E-02 -1033.26047293 -1033.26047293 -1033.26047293 0.154 predicted gradient component= -0.1318767318E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1980729723E-02 0.1537932869 160.4275168 after 63 steps, step: 0.0221486069 D,D2,D3,E+,E-,E,RMS= -0.61641E-02 -0.61031E-02 -0.62251E-02 -1033.26047293 -1033.26047293 -1033.26047293 0.815E-01 predicted gradient component= -0.1299554242E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6103143053E-02 0.8147074477E-01 67.54574314 after 64 steps, step: 0.0178780205 D,D2,D3,E+,E-,E,RMS= -0.95656E-02 -0.95501E-02 -0.95811E-02 -1033.26047294 -1033.26047293 -1033.26047293 0.766E-01 predicted gradient component= -0.1316834641E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.9550130787E-02 0.7657826607E-01 36.09361810 after 65 steps, step: 0.0137476288 D,D2,D3,E+,E-,E,RMS= -0.15607E-01 -0.15573E-01 -0.15642E-01 -1033.26047294 -1033.26047294 -1033.26047293 0.117 predicted gradient component= -0.1339458322E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1557322150E-01 0.1166585179 38.67594585 after 66 steps, step: 0.0302668086 D,D2,D3,E+,E-,E,RMS= -0.22694E-01 -0.22669E-01 -0.22720E-01 -1033.26047294 -1033.26047294 -1033.26047293 0.205 predicted gradient component= -0.1352759682E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2266872237E-01 0.2049461382 31.30084154 after 67 steps, step: 0.0538680334 D,D2,D3,E+,E-,E,RMS= -0.32157E-01 -0.32099E-01 -0.32216E-01 -1033.26047295 -1033.26047294 -1033.26047293 0.143 predicted gradient component= -0.1374246494E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3209864593E-01 0.1426161683 29.37794815 after 68 steps, step: 0.0399282976 D,D2,D3,E+,E-,E,RMS= -0.46015E-01 -0.45990E-01 -0.46041E-01 -1033.26047295 -1033.26047295 -1033.26047293 0.136 predicted gradient component= -0.1373337000E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4598992636E-01 0.1360133998 30.20505040 after 69 steps, step: 0.0706019708 D,D2,D3,E+,E-,E,RMS= -0.58001E-01 -0.57995E-01 -0.58008E-01 -1033.26047296 -1033.26047296 -1033.26047293 0.223 predicted gradient component= -0.1387661541E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5799453054E-01 0.2227587443 20.69954540 after 70 steps, step: 0.0752820868 D,D2,D3,E+,E-,E,RMS= -0.74162E-01 -0.74158E-01 -0.74167E-01 -1033.26047297 -1033.26047296 -1033.26047293 0.190 predicted gradient component= -0.1400962901E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7415842197E-01 0.1896885136 21.79643390 after 71 steps, step: 0.0725307375 D,D2,D3,E+,E-,E,RMS= -0.11290 -0.11285 -0.11294 -1033.26047299 -1033.26047298 -1033.26047293 0.249 predicted gradient component= -0.1394255378E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1128515004 0.2492038749 34.28672042 after 72 steps, step: 0.1785851451 D,D2,D3,E+,E-,E,RMS= -0.14612 -0.14611 -0.14614 -1033.26047300 -1033.26047300 -1033.26047293 0.307 predicted gradient component= -0.1369812708E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1461082996 0.3070735149 22.76174542 after 73 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.18851 -0.18852 -0.18849 -1033.26047302 -1033.26047302 -1033.26047293 0.274 predicted gradient component= -0.1340254130E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1885247295 0.2735876964 22.49913317 after 74 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.22998 -0.22997 -0.22999 -1033.26047305 -1033.26047304 -1033.26047293 0.285 predicted gradient component= -0.1299099495E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2299746656 0.2852601324 18.02369664 after 75 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.28118 -0.28114 -0.28122 -1033.26047307 -1033.26047307 -1033.26047293 0.234 predicted gradient component= -0.1250668902E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2811398971 0.2337547151 18.19920688 after 76 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.33237 -0.33234 -0.33240 -1033.26047310 -1033.26047309 -1033.26047293 0.292 predicted gradient component= -0.1191210686E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3323356645 0.2918696488 15.40483700 after 77 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.37840 -0.37838 -0.37842 -1033.26047312 -1033.26047312 -1033.26047293 0.219 predicted gradient component= -0.1164721652E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3783835289 0.2188941191 12.16962708 after 78 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.41981 -0.41979 -0.41982 -1033.26047314 -1033.26047314 -1033.26047293 0.214 predicted gradient component= -0.1108901415E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4197937576 0.2143629700 9.864422211 after 79 steps, step: 0.1606055781 D,D2,D3,E+,E-,E,RMS= -0.46124 -0.46119 -0.46129 -1033.26047316 -1033.26047316 -1033.26047293 0.488 predicted gradient component= -0.1033072294E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4611868373 0.4875354267 8.975338479 after 80 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.52634 -0.52628 -0.52640 -1033.26047319 -1033.26047319 -1033.26047293 0.286 predicted gradient component= -0.9508767107E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5262782916 0.2860281928 12.36825751 after 81 steps, step: 0.1998212888 D,D2,D3,E+,E-,E,RMS= -0.59226 -0.59225 -0.59226 -1033.26047323 -1033.26047322 -1033.26047293 0.305 predicted gradient component= -0.8961933418E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5922520602 0.3052910046 11.13947474 after 82 steps, step: 0.1444212149 D,D2,D3,E+,E-,E,RMS= -0.65214 -0.65211 -0.65217 -1033.26047326 -1033.26047325 -1033.26047293 0.523 predicted gradient component= -0.8617462299E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6521085568 0.5226531938 9.178915991 after 83 steps, step: 0.1875984654 D,D2,D3,E+,E-,E,RMS= -0.70249 -0.70247 -0.70251 -1033.26047328 -1033.26047328 -1033.26047293 0.282 predicted gradient component= -0.8416236597E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7024709240 0.2821904897 7.169316973 after 84 steps, step: 0.0724686201 D,D2,D3,E+,E-,E,RMS= -0.73799 -0.73800 -0.73798 -1033.26047330 -1033.26047330 -1033.26047293 0.268 predicted gradient component= -0.8767528925E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7379979312 0.2683687447 4.813971110 after 85 steps, step: 0.0131182983 D,D2,D3,E+,E-,E,RMS= -0.78444 -0.78444 -0.78445 -1033.26047332 -1033.26047332 -1033.26047293 0.372 predicted gradient component= -0.9044924809E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7844355552 0.3722766911 5.919877509 after 86 steps, step: 0.0405299125 D,D2,D3,E+,E-,E,RMS= -0.79351 -0.79349 -0.79353 -1033.26047333 -1033.26047332 -1033.26047293 0.718 predicted gradient component= -0.9176801541E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7934890218 0.7184080717 1.140969351 after 87 steps, step: 0.0275897013 D,D2,D3,E+,E-,E,RMS= -0.84491 -0.84490 -0.84493 -1033.26047335 -1033.26047335 -1033.26047293 0.273 predicted gradient component= -0.9076757124E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8448996834 0.2726979605 6.084824344 after 88 steps, step: 0.0095215158 D,D2,D3,E+,E-,E,RMS= -0.87391 -0.87387 -0.87395 -1033.26047337 -1033.26047337 -1033.26047293 0.180 predicted gradient component= -0.8811866792E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8738679991 0.1798191020 3.314953258 after 89 steps, step: 0.0067251127 D,D2,D3,E+,E-,E,RMS= -0.90532 -0.90528 -0.90536 -1033.26047338 -1033.26047338 -1033.26047293 0.230 predicted gradient component= -0.8856204659E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9052792738 0.2299530508 3.469788344 after 90 steps, step: 0.0132397939 D,D2,D3,E+,E-,E,RMS= -0.94937 -0.94939 -0.94936 -1033.26047340 -1033.26047340 -1033.26047293 0.263 predicted gradient component= -0.8388951755E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9493900875 0.2626237281 4.646226484 after 91 steps, step: 0.0220966357 D,D2,D3,E+,E-,E,RMS= -0.91519 -0.91517 -0.91521 -1033.26047339 -1033.26047339 -1033.26047293 1.01 predicted gradient component= -0.7855760487E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9151662365 1.014020226 3.739632167 after 92 steps, step: 0.0713060815 D,D2,D3,E+,E-,E,RMS= -1.0343 -1.0343 -1.0342 -1033.26047345 -1033.26047345 -1033.26047293 0.215 predicted gradient component= -0.8109282135E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.034261032 0.2148035170 11.51496497 after 93 steps, step: 0.0159485405 D,D2,D3,E+,E-,E,RMS= -1.0542 -1.0542 -1.0543 -1033.26047346 -1033.26047346 -1033.26047293 0.193 predicted gradient component= -0.8188862921E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.054161842 0.1934353067 1.887832534 after 94 steps, step: 0.0051377162 D,D2,D3,E+,E-,E,RMS= -1.1049 -1.1049 -1.1049 -1033.26047348 -1033.26047348 -1033.26047293 0.277 predicted gradient component= -0.8100187188E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.104922531 0.2769908818 4.594049530 after 95 steps, step: 0.0288517001 D,D2,D3,E+,E-,E,RMS= -1.1073 -1.1073 -1.1073 -1033.26047348 -1033.26047348 -1033.26047293 0.859 predicted gradient component= -0.7579501471E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.107253683 0.8585229033 0.2105346481 after 96 steps, step: 0.0530777442 D,D2,D3,E+,E-,E,RMS= -1.1838 -1.1838 -1.1839 -1033.26047352 -1033.26047352 -1033.26047293 0.274 predicted gradient component= -0.7667040336E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.183757143 0.2738738165 6.462766443 after 97 steps, step: 0.0061416858 D,D2,D3,E+,E-,E,RMS= -1.2133 -1.2132 -1.2133 -1033.26047354 -1033.26047353 -1033.26047293 0.192 predicted gradient component= -0.7590870155E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.213214726 0.1921637022 2.428060144 after 98 steps, step: 0.0140249760 D,D2,D3,E+,E-,E,RMS= -1.2496 -1.2496 -1.2496 -1033.26047355 -1033.26047355 -1033.26047293 0.249 predicted gradient component= -0.7125890988E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.249589224 0.2492463675 2.910916405 after 99 steps, step: 0.0310306297 D,D2,D3,E+,E-,E,RMS= -1.2992 -1.2992 -1.2992 -1033.26047358 -1033.26047358 -1033.26047293 0.293 predicted gradient component= -0.6438085620E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.299173438 0.2926560827 3.816596962 after 100 steps, step: 0.0377637190 D,D2,D3,E+,E-,E,RMS= -1.3009 -1.3009 -1.3010 -1033.26047358 -1033.26047358 -1033.26047293 0.717 predicted gradient component= -0.5650235835E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.300871093 0.7169163060 0.1305014028 after 101 steps, step: 0.0790423758 D,D2,D3,E+,E-,E,RMS= -1.3650 -1.3650 -1.3650 -1033.26047361 -1033.26047361 -1033.26047293 0.185 predicted gradient component= -0.5753690857E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.364987751 0.1848511444 4.697233264 after 102 steps, step: 0.0199588267 D,D2,D3,E+,E-,E,RMS= -1.3767 -1.3767 -1.3768 -1033.26047362 -1033.26047362 -1033.26047293 0.168 predicted gradient component= -0.5960600902E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.376678652 0.1683312021 0.8492105949 after 103 steps, step: 0.0059806667 D,D2,D3,E+,E-,E,RMS= -1.4149 -1.4149 -1.4149 -1033.26047364 -1033.26047364 -1033.26047293 0.210 predicted gradient component= -0.5634319677E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.414896779 0.2104322736 2.701124708 after 104 steps, step: 0.0185479480 D,D2,D3,E+,E-,E,RMS= -1.4038 -1.4038 -1.4039 -1033.26047363 -1033.26047363 -1033.26047293 0.777 predicted gradient component= -0.5180709195E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.403807829 0.7766736636 0.7899193189 after 105 steps, step: 0.0370974521 D,D2,D3,E+,E-,E,RMS= -1.4623 -1.4623 -1.4624 -1033.26047366 -1033.26047366 -1033.26047293 0.190 predicted gradient component= -0.5103402145E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.462266607 0.1901094494 3.997819338 after 106 steps, step: 0.0120382956 D,D2,D3,E+,E-,E,RMS= -1.4745 -1.4745 -1.4745 -1033.26047367 -1033.26047367 -1033.26047293 0.141 predicted gradient component= -0.4843059287E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.474527317 0.1414535501 0.8315010364 after 107 steps, step: 0.0133571092 D,D2,D3,E+,E-,E,RMS= -1.4961 -1.4961 -1.4962 -1033.26047368 -1033.26047368 -1033.26047293 0.145 predicted gradient component= -0.4326921044E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.496074380 0.1446681048 1.440240131 after 108 steps, step: 0.0345625730 D,D2,D3,E+,E-,E,RMS= -1.5137 -1.5137 -1.5137 -1033.26047369 -1033.26047369 -1033.26047293 0.386 predicted gradient component= -0.3856257536E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.513716013 0.3861611616 1.165451945 after 109 steps, step: 0.0346998426 D,D2,D3,E+,E-,E,RMS= -1.5373 -1.5373 -1.5373 -1033.26047370 -1033.26047370 -1033.26047293 0.148 predicted gradient component= -0.3695959094E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.537286458 0.1482808479 1.533250041 after 110 steps, step: 0.0202879311 D,D2,D3,E+,E-,E,RMS= -1.5500 -1.5500 -1.5500 -1033.26047370 -1033.26047370 -1033.26047293 0.138 predicted gradient component= -0.3429931894E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.549954856 0.1381927186 0.8173397724 after 111 steps, step: 0.0066756869 D,D2,D3,E+,E-,E,RMS= -1.5659 -1.5658 -1.5659 -1033.26047371 -1033.26047371 -1033.26047293 0.195 predicted gradient component= -0.3644800017E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.565818927 0.1945716791 1.013148511 after 112 steps, step: 0.0102288904 D,D2,D3,E+,E-,E,RMS= -1.5835 -1.5835 -1.5834 -1033.26047372 -1033.26047372 -1033.26047293 0.357 predicted gradient component= -0.3174136509E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.583461007 0.3570630621 1.114146775 after 113 steps, step: 0.0217130062 D,D2,D3,E+,E-,E,RMS= -1.6037 -1.6037 -1.6038 -1033.26047373 -1033.26047373 -1033.26047293 0.161 predicted gradient component= -0.3074092092E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.603686145 0.1613061210 1.261165655 after 114 steps, step: 0.0077681056 D,D2,D3,E+,E-,E,RMS= -1.6152 -1.6152 -1.6152 -1033.26047374 -1033.26047374 -1033.26047293 0.130 predicted gradient component= -0.2955857781E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.615216646 0.1302110975 0.7138671336 after 115 steps, step: 0.0064333361 D,D2,D3,E+,E-,E,RMS= -1.6256 -1.6255 -1.6257 -1033.26047374 -1033.26047374 -1033.26047293 0.149 predicted gradient component= -0.2953584044E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.625519464 0.1488810280 0.6338169357 after 116 steps, step: 0.0078863550 D,D2,D3,E+,E-,E,RMS= -1.6282 -1.6282 -1.6282 -1033.26047374 -1033.26047374 -1033.26047293 0.465 predicted gradient component= -0.3018385542E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.628170141 0.4645902645 0.1628009914 after 117 steps, step: 0.0192738204 D,D2,D3,E+,E-,E,RMS= -1.6489 -1.6489 -1.6490 -1033.26047375 -1033.26047375 -1033.26047293 0.144 predicted gradient component= -0.2842170943E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.648914894 0.1435518118 1.258085126 after 118 steps, step: 0.0028225228 D,D2,D3,E+,E-,E,RMS= -1.6545 -1.6545 -1.6544 -1033.26047376 -1033.26047376 -1033.26047293 0.900E-01 predicted gradient component= -0.2951310307E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.654484667 0.8996213838E-01 0.3366469917 after 119 steps, step: 0.0025705696 D,D2,D3,E+,E-,E,RMS= -1.6606 -1.6606 -1.6606 -1033.26047376 -1033.26047376 -1033.26047293 0.109 predicted gradient component= -0.2985416359E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.660556153 0.1088787998 0.3656296837 after 120 steps, step: 0.0059671328 D,D2,D3,E+,E-,E,RMS= -1.6697 -1.6697 -1.6697 -1033.26047376 -1033.26047376 -1033.26047293 0.122 predicted gradient component= -0.2855813364E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.669733687 0.1223719755 0.5496406104 after 121 steps, step: 0.0081129127 D,D2,D3,E+,E-,E,RMS= -1.6722 -1.6722 -1.6722 -1033.26047377 -1033.26047376 -1033.26047293 0.335 predicted gradient component= -0.2487468009E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.672212469 0.3354332988 0.1482336697 after 122 steps, step: 0.0168077494 D,D2,D3,E+,E-,E,RMS= -1.6840 -1.6840 -1.6840 -1033.26047377 -1033.26047377 -1033.26047293 0.905E-01 predicted gradient component= -0.2540900823E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.683975908 0.9051141972E-01 0.6985515069 after 123 steps, step: 0.0025817554 D,D2,D3,E+,E-,E,RMS= -1.6866 -1.6865 -1.6866 -1033.26047377 -1033.26047377 -1033.26047293 0.734E-01 predicted gradient component= -0.2410160960E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.686533622 0.7337577615E-01 0.1516550464 after 124 steps, step: 0.0013809219 D,D2,D3,E+,E-,E,RMS= -1.6924 -1.6924 -1.6925 -1033.26047378 -1033.26047377 -1033.26047293 0.758E-01 predicted gradient component= -0.2370370566E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.692400813 0.7581156279E-01 0.3466786014 after 125 steps, step: 0.0060546645 D,D2,D3,E+,E-,E,RMS= -1.6908 -1.6908 -1.6909 -1033.26047377 -1033.26047377 -1033.26047293 0.276 predicted gradient component= -0.2612523531E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.690798152 0.2758285914 0.9478725165E-01 after 126 steps, step: 0.0116969642 D,D2,D3,E+,E-,E,RMS= -1.6982 -1.6982 -1.6983 -1033.26047378 -1033.26047378 -1033.26047293 0.767E-01 predicted gradient component= -0.2705746738E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.698178240 0.7668754377E-01 0.4345885350 after 127 steps, step: 0.0016068457 D,D2,D3,E+,E-,E,RMS= -1.7000 -1.7000 -1.7001 -1033.26047378 -1033.26047378 -1033.26047293 0.517E-01 predicted gradient component= -0.2687556844E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.700008202 0.5168265891E-01 0.1076443098 after 128 steps, step: 0.0026684171 D,D2,D3,E+,E-,E,RMS= -1.7030 -1.7030 -1.7031 -1033.26047378 -1033.26047378 -1033.26047293 0.664E-01 predicted gradient component= -0.2527258403E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.702966052 0.6643938348E-01 0.1736881397 after 129 steps, step: 0.0078609540 D,D2,D3,E+,E-,E,RMS= -1.7064 -1.7064 -1.7064 -1033.26047378 -1033.26047378 -1033.26047293 0.889E-01 predicted gradient component= -0.2584101821E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.706390857 0.8885036243E-01 0.2007045660 after 130 steps, step: 0.0079891718 D,D2,D3,E+,E-,E,RMS= -1.7097 -1.7097 -1.7097 -1033.26047378 -1033.26047378 -1033.26047293 0.959E-01 predicted gradient component= -0.2422666512E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.709683324 0.9592047551E-01 0.1925776350 after 131 steps, step: 0.0143805536 D,D2,D3,E+,E-,E,RMS= -1.7122 -1.7122 -1.7122 -1033.26047379 -1033.26047378 -1033.26047293 0.506E-01 predicted gradient component= -0.2675051292E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.712168536 0.5057752389E-01 0.1451499467 after 132 steps, step: 0.0016595381 D,D2,D3,E+,E-,E,RMS= -1.7140 -1.7140 -1.7140 -1033.26047379 -1033.26047379 -1033.26047293 0.619E-01 predicted gradient component= -0.2791011866E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.713951195 0.6191479525E-01 0.1040087451 after 133 steps, step: 0.0023908580 D,D2,D3,E+,E-,E,RMS= -1.7164 -1.7164 -1.7164 -1033.26047379 -1033.26047379 -1033.26047293 0.822E-01 predicted gradient component= -0.2409024091E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.716383232 0.8222555565E-01 0.1416954590 after 134 steps, step: 0.0041074664 D,D2,D3,E+,E-,E,RMS= -1.7181 -1.7181 -1.7182 -1033.26047379 -1033.26047379 -1033.26047293 0.958E-01 predicted gradient component= -0.2764863893E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.718103973 0.9580843561E-01 0.1001534476 after 135 steps, step: 0.0067443696 D,D2,D3,E+,E-,E,RMS= -1.7198 -1.7198 -1.7198 -1033.26047379 -1033.26047379 -1033.26047293 0.403E-01 predicted gradient component= -0.2892193152E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.719782128 0.4034105273E-01 0.9757955380E-01 after 136 steps, step: 0.0017183308 D,D2,D3,E+,E-,E,RMS= -1.7209 -1.7208 -1.7209 -1033.26047379 -1033.26047379 -1033.26047293 0.441E-01 predicted gradient component= -0.2722799763E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.720835094 0.4413715656E-01 0.6118924456E-01 after 137 steps, step: 0.0028434593 D,D2,D3,E+,E-,E,RMS= -1.7224 -1.7223 -1.7224 -1033.26047379 -1033.26047379 -1033.26047293 0.535E-01 predicted gradient component= -0.2736442184E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.722338903 0.5349390747E-01 0.8731200349E-01 after 138 steps, step: 0.0045102738 D,D2,D3,E+,E-,E,RMS= -1.7235 -1.7235 -1.7235 -1033.26047379 -1033.26047379 -1033.26047293 0.168 predicted gradient component= -0.2723936632E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.723514901 0.1677710314 0.6823256508E-01 after 139 steps, step: 0.0134198058 D,D2,D3,E+,E-,E,RMS= -1.7268 -1.7268 -1.7269 -1033.26047379 -1033.26047379 -1033.26047293 0.595E-01 predicted gradient component= -0.2746673999E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.726823965 0.5952819050E-01 0.1916271296 after 140 steps, step: 0.0040883141 D,D2,D3,E+,E-,E,RMS= -1.7281 -1.7281 -1.7281 -1033.26047379 -1033.26047379 -1033.26047293 0.472E-01 predicted gradient component= -0.2785327524E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.728051988 0.4715237218E-01 0.7106404646E-01 after 141 steps, step: 0.0016305640 D,D2,D3,E+,E-,E,RMS= -1.7299 -1.7299 -1.7300 -1033.26047379 -1033.26047379 -1033.26047293 0.548E-01 predicted gradient component= -0.2870592652E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.729896929 0.5481155617E-01 0.1066503058 after 142 steps, step: 0.0052282707 D,D2,D3,E+,E-,E,RMS= -1.7311 -1.7311 -1.7311 -1033.26047379 -1033.26047379 -1033.26047293 0.155 predicted gradient component= -0.2942215360E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.731064797 0.1554420121 0.6746529352E-01 after 143 steps, step: 0.0102167958 D,D2,D3,E+,E-,E,RMS= -1.7335 -1.7335 -1.7335 -1033.26047380 -1033.26047380 -1033.26047293 0.673E-01 predicted gradient component= -0.2931983545E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.733463402 0.6729064330E-01 0.1383706947 after 144 steps, step: 0.0033779747 D,D2,D3,E+,E-,E,RMS= -1.7349 -1.7348 -1.7349 -1033.26047380 -1033.26047380 -1033.26047293 0.412E-01 predicted gradient component= -0.3100240065E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.734826908 0.4117302484E-01 0.7859606185E-01 after 145 steps, step: 0.0044358463 D,D2,D3,E+,E-,E,RMS= -1.7358 -1.7358 -1.7358 -1033.26047380 -1033.26047380 -1033.26047293 0.484E-01 predicted gradient component= -0.3171862772E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.735803382 0.4844924325E-01 0.5625490067E-01 after 146 steps, step: 0.0047991986 D,D2,D3,E+,E-,E,RMS= -1.7380 -1.7379 -1.7380 -1033.26047380 -1033.26047380 -1033.26047293 0.596E-01 predicted gradient component= -0.3047944119E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.737905813 0.5964920502E-01 0.1209749917 after 147 steps, step: 0.0083661854 D,D2,D3,E+,E-,E,RMS= -1.7377 -1.7377 -1.7378 -1033.26047380 -1033.26047380 -1033.26047293 0.179 predicted gradient component= -0.3182094588E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.737711880 0.1793526060 0.1116025164E-01 after 148 steps, step: 0.0168279158 D,D2,D3,E+,E-,E,RMS= -1.7410 -1.7410 -1.7410 -1033.26047380 -1033.26047380 -1033.26047293 0.469E-01 predicted gradient component= -0.3186642061E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.740991264 0.4693048285E-01 0.1883630282 after 149 steps, step: 0.0014834442 D,D2,D3,E+,E-,E,RMS= -1.7417 -1.7417 -1.7417 -1033.26047380 -1033.26047380 -1033.26047293 0.357E-01 predicted gradient component= -0.3087734513E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.741673403 0.3573704145E-01 0.3916573171E-01 after 150 steps, step: 0.0009408928 D,D2,D3,E+,E-,E,RMS= -1.7432 -1.7432 -1.7433 -1033.26047380 -1033.26047380 -1033.26047293 0.440E-01 predicted gradient component= -0.3227569323E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.743158249 0.4401766876E-01 0.8518135072E-01 after 151 steps, step: 0.0033970845 D,D2,D3,E+,E-,E,RMS= -1.7445 -1.7445 -1.7445 -1033.26047380 -1033.26047380 -1033.26047293 0.924E-01 predicted gradient component= -0.3490185918E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.744484457 0.9237255277E-01 0.7602292518E-01 after 152 steps, step: 0.0078694441 D,D2,D3,E+,E-,E,RMS= -1.7458 -1.7458 -1.7459 -1033.26047380 -1033.26047380 -1033.26047293 0.441E-01 predicted gradient component= -0.3567492968E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.745814516 0.4405737754E-01 0.7618559636E-01 after 153 steps, step: 0.0047341256 D,D2,D3,E+,E-,E,RMS= -1.7464 -1.7464 -1.7464 -1033.26047380 -1033.26047380 -1033.26047293 0.296E-01 predicted gradient component= -0.3310560714E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.746447256 0.2961420499E-01 0.3623007978E-01 after 154 steps, step: 0.0029847939 D,D2,D3,E+,E-,E,RMS= -1.7470 -1.7470 -1.7471 -1033.26047380 -1033.26047380 -1033.26047293 0.359E-01 predicted gradient component= -0.3572040441E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.746986766 0.3593307322E-01 0.3088235125E-01 after 155 steps, step: 0.0032408932 D,D2,D3,E+,E-,E,RMS= -1.7480 -1.7479 -1.7480 -1033.26047380 -1033.26047380 -1033.26047293 0.569E-01 predicted gradient component= -0.3398099579E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.747927969 0.5688089863E-01 0.5384674964E-01 after 156 steps, step: 0.0064915668 D,D2,D3,E+,E-,E,RMS= -1.7490 -1.7490 -1.7491 -1033.26047380 -1033.26047380 -1033.26047293 0.501E-01 predicted gradient component= -0.3366267265E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.749008050 0.5008547819E-01 0.6175393020E-01 after 157 steps, step: 0.0072991699 D,D2,D3,E+,E-,E,RMS= -1.7498 -1.7498 -1.7499 -1033.26047380 -1033.26047380 -1033.26047293 0.383E-01 predicted gradient component= -0.3360582923E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.749803045 0.3832454207E-01 0.4543342159E-01 after 158 steps, step: 0.0043206763 D,D2,D3,E+,E-,E,RMS= -1.7504 -1.7504 -1.7504 -1033.26047380 -1033.26047380 -1033.26047293 0.278E-01 predicted gradient component= -0.3458353603E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.750366265 0.2780409589E-01 0.3217724968E-01 after 159 steps, step: 0.0017352324 D,D2,D3,E+,E-,E,RMS= -1.7508 -1.7508 -1.7508 -1033.26047380 -1033.26047380 -1033.26047293 0.264E-01 predicted gradient component= -0.3494733392E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.750774008 0.2640951310E-01 0.2328932259E-01 after 160 steps, step: 0.0010528330 D,D2,D3,E+,E-,E,RMS= -1.7515 -1.7515 -1.7516 -1033.26047381 -1033.26047380 -1033.26047293 0.363E-01 predicted gradient component= -0.3668674253E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.751535402 0.3625066332E-01 0.4347008925E-01 after 161 steps, step: 0.0027498248 D,D2,D3,E+,E-,E,RMS= -1.7521 -1.7521 -1.7521 -1033.26047381 -1033.26047380 -1033.26047293 0.354E-01 predicted gradient component= -0.3610693966E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.752134387 0.3543798525E-01 0.3418600297E-01 after 162 steps, step: 0.0037344262 D,D2,D3,E+,E-,E,RMS= -1.7527 -1.7526 -1.7527 -1033.26047381 -1033.26047380 -1033.26047293 0.278E-01 predicted gradient component= -0.3728928277E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.752639218 0.2780535594E-01 0.2880402472E-01 after 163 steps, step: 0.0029712338 D,D2,D3,E+,E-,E,RMS= -1.7531 -1.7531 -1.7531 -1033.26047381 -1033.26047381 -1033.26047293 0.288E-01 predicted gradient component= -0.3318518793E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.753070417 0.2882671355E-01 0.2459682235E-01 after 164 steps, step: 0.0041328982 D,D2,D3,E+,E-,E,RMS= -1.7534 -1.7534 -1.7535 -1033.26047381 -1033.26047381 -1033.26047293 0.259E-01 predicted gradient component= -0.3713012120E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.753365462 0.2588553570E-01 0.1682730637E-01 after 165 steps, step: 0.0019972542 D,D2,D3,E+,E-,E,RMS= -1.7537 -1.7536 -1.7537 -1033.26047381 -1033.26047381 -1033.26047293 0.223E-01 predicted gradient component= -0.3794866643E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.753635707 0.2231629286E-01 0.1541057289E-01 after 166 steps, step: 0.0009976879 D,D2,D3,E+,E-,E,RMS= -1.7541 -1.7541 -1.7541 -1033.26047381 -1033.26047381 -1033.26047293 0.285E-01 predicted gradient component= -0.3547029337E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.754051921 0.2852389959E-01 0.2372870430E-01 after 167 steps, step: 0.0027179112 D,D2,D3,E+,E-,E,RMS= -1.7542 -1.7542 -1.7542 -1033.26047381 -1033.26047381 -1033.26047293 0.451E-01 predicted gradient component= -0.3534523785E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.754185118 0.4509125869E-01 0.7593105520E-02 after 168 steps, step: 0.0030042882 D,D2,D3,E+,E-,E,RMS= -1.7545 -1.7545 -1.7546 -1033.26047381 -1033.26047381 -1033.26047293 0.157E-01 predicted gradient component= -0.3416289474E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.754454467 0.1570437717E-01 0.1535230637E-01 after 169 steps, step: 0.0005832759 D,D2,D3,E+,E-,E,RMS= -1.7546 -1.7546 -1.7546 -1033.26047381 -1033.26047381 -1033.26047293 0.127E-01 predicted gradient component= -0.3637978807E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.754554727 0.1267253110E-01 0.5714258044E-02 after 170 steps, step: 0.0003191039 D,D2,D3,E+,E-,E,RMS= -1.7547 -1.7547 -1.7547 -1033.26047381 -1033.26047381 -1033.26047293 0.159E-01 predicted gradient component= -0.3570903573E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.754691444 0.1587710149E-01 0.7791495259E-02 after 171 steps, step: 0.0009257524 D,D2,D3,E+,E-,E,RMS= -1.7549 -1.7548 -1.7549 -1033.26047381 -1033.26047381 -1033.26047293 0.423E-01 predicted gradient component= -0.3548166205E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.754847274 0.4226811502E-01 0.8879996693E-02 after 172 steps, step: 0.0021730334 D,D2,D3,E+,E-,E,RMS= -1.7551 -1.7551 -1.7552 -1033.26047381 -1033.26047381 -1033.26047293 0.187E-01 predicted gradient component= -0.3516333891E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755104932 0.1873087941E-01 0.1468048784E-01 after 173 steps, step: 0.0011841990 D,D2,D3,E+,E-,E,RMS= -1.7553 -1.7553 -1.7553 -1033.26047381 -1033.26047381 -1033.26047293 0.150E-01 predicted gradient component= -0.3578861651E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755260808 0.1501106632E-01 0.8880510798E-02 after 174 steps, step: 0.0010173370 D,D2,D3,E+,E-,E,RMS= -1.7554 -1.7554 -1.7555 -1033.26047381 -1033.26047381 -1033.26047293 0.169E-01 predicted gradient component= -0.3606146493E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755410495 0.1691384124E-01 0.8527206517E-02 after 175 steps, step: 0.0013522456 D,D2,D3,E+,E-,E,RMS= -1.7555 -1.7555 -1.7555 -1033.26047381 -1033.26047381 -1033.26047293 0.487E-01 predicted gradient component= -0.3465174814E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755465959 0.4867680172E-01 0.3159483154E-02 after 176 steps, step: 0.0026670970 D,D2,D3,E+,E-,E,RMS= -1.7557 -1.7557 -1.7557 -1033.26047381 -1033.26047381 -1033.26047293 0.172E-01 predicted gradient component= -0.3586819730E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755699282 0.1720739326E-01 0.1328947183E-01 after 177 steps, step: 0.0004086233 D,D2,D3,E+,E-,E,RMS= -1.7558 -1.7558 -1.7559 -1033.26047381 -1033.26047381 -1033.26047293 0.113E-01 predicted gradient component= -0.3375362212E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755803027 0.1127639657E-01 0.5908669340E-02 after 178 steps, step: 0.0005332995 D,D2,D3,E+,E-,E,RMS= -1.7559 -1.7559 -1.7558 -1033.26047381 -1033.26047381 -1033.26047293 0.140E-01 predicted gradient component= -0.3590230335E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.755907966 0.1404347470E-01 0.5976339577E-02 after 179 steps, step: 0.0010795535 D,D2,D3,E+,E-,E,RMS= -1.7561 -1.7561 -1.7561 -1033.26047381 -1033.26047381 -1033.26047293 0.174E-01 predicted gradient component= -0.3631157597E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756065478 0.1740200860E-01 0.8969621002E-02 after 180 steps, step: 0.0015158429 D,D2,D3,E+,E-,E,RMS= -1.7561 -1.7561 -1.7561 -1033.26047381 -1033.26047381 -1033.26047293 0.459E-01 predicted gradient component= -0.3402647053E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756050782 0.4585581385E-01 0.8368996463E-03 after 181 steps, step: 0.0034224909 D,D2,D3,E+,E-,E,RMS= -1.7563 -1.7563 -1.7564 -1033.26047381 -1033.26047381 -1033.26047293 0.111E-01 predicted gradient component= -0.3609557098E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756285825 0.1108415333E-01 0.1338297159E-01 after 182 steps, step: 0.0007452253 D,D2,D3,E+,E-,E,RMS= -1.7564 -1.7563 -1.7564 -1033.26047381 -1033.26047381 -1033.26047293 0.941E-02 predicted gradient component= -0.3310560714E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756321530 0.9411060958E-02 0.2032920899E-02 after 183 steps, step: 0.0001851872 D,D2,D3,E+,E-,E,RMS= -1.7565 -1.7564 -1.7565 -1033.26047381 -1033.26047381 -1033.26047293 0.110E-01 predicted gradient component= -0.3382183422E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756414352 0.1097060374E-01 0.5284779989E-02 after 184 steps, step: 0.0007335453 D,D2,D3,E+,E-,E,RMS= -1.7564 -1.7564 -1.7564 -1033.26047381 -1033.26047381 -1033.26047293 0.356E-01 predicted gradient component= -0.3415152605E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756414884 0.3558667548E-01 0.3026368942E-04 after 185 steps, step: 0.0016956795 D,D2,D3,E+,E-,E,RMS= -1.7565 -1.7565 -1.7566 -1033.26047381 -1033.26047381 -1033.26047293 0.112E-01 predicted gradient component= -0.3418563210E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756537288 0.1115116820E-01 0.6968500619E-02 after 186 steps, step: 0.0002328588 D,D2,D3,E+,E-,E,RMS= -1.7566 -1.7566 -1.7566 -1033.26047381 -1033.26047381 -1033.26047293 0.760E-02 predicted gradient component= -0.3204831955E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756579609 0.7602527974E-02 0.2409252483E-02 after 187 steps, step: 0.0005929639 D,D2,D3,E+,E-,E,RMS= -1.7567 -1.7566 -1.7567 -1033.26047381 -1033.26047381 -1033.26047293 0.897E-02 predicted gradient component= -0.3444711183E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756634005 0.8965215405E-02 0.3096638646E-02 after 188 steps, step: 0.0012912636 D,D2,D3,E+,E-,E,RMS= -1.7567 -1.7567 -1.7568 -1033.26047381 -1033.26047381 -1033.26047293 0.101E-01 predicted gradient component= -0.3440163709E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756708585 0.1005134269E-01 0.4245404338E-02 after 189 steps, step: 0.0013442366 D,D2,D3,E+,E-,E,RMS= -1.7567 -1.7567 -1.7567 -1033.26047381 -1033.26047381 -1033.26047293 0.280E-01 predicted gradient component= -0.3582272257E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756700071 0.2802717798E-01 0.4846673373E-03 after 190 steps, step: 0.0026072389 D,D2,D3,E+,E-,E,RMS= -1.7568 -1.7568 -1.7569 -1033.26047381 -1033.26047381 -1033.26047293 0.709E-02 predicted gradient component= -0.3522018233E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756796153 0.7091875072E-02 0.5469167959E-02 after 191 steps, step: 0.0008758704 D,D2,D3,E+,E-,E,RMS= -1.7568 -1.7568 -1.7569 -1033.26047381 -1033.26047381 -1033.26047293 0.647E-02 predicted gradient component= -0.3281002137E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756813841 0.6470624917E-02 0.1006811437E-02 after 192 steps, step: 0.0002540478 D,D2,D3,E+,E-,E,RMS= -1.7569 -1.7569 -1.7569 -1033.26047381 -1033.26047381 -1033.26047293 0.800E-02 predicted gradient component= -0.3316245056E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756873436 0.7999508490E-02 0.3392120210E-02 after 193 steps, step: 0.0005677899 D,D2,D3,E+,E-,E,RMS= -1.7570 -1.7569 -1.7570 -1033.26047381 -1033.26047381 -1033.26047293 0.208E-01 predicted gradient component= -0.3410605132E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756896551 0.2077707170E-01 0.1315678377E-02 after 194 steps, step: 0.0008580649 D,D2,D3,E+,E-,E,RMS= -1.7570 -1.7569 -1.7570 -1033.26047381 -1033.26047381 -1033.26047293 0.722E-02 predicted gradient component= -0.3520881364E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756947220 0.7220715531E-02 0.2883909025E-02 after 195 steps, step: 0.0004798218 D,D2,D3,E+,E-,E,RMS= -1.7570 -1.7570 -1.7570 -1033.26047381 -1033.26047381 -1033.26047293 0.583E-02 predicted gradient component= -0.3652758096E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.756970287 0.5834202254E-02 0.1312905880E-02 after 196 steps, step: 0.0005125725 D,D2,D3,E+,E-,E,RMS= -1.7570 -1.7570 -1.7570 -1033.26047381 -1033.26047381 -1033.26047293 0.779E-02 predicted gradient component= -0.3285549610E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757003091 0.7793955124E-02 0.1867055686E-02 after 197 steps, step: 0.0009730921 D,D2,D3,E+,E-,E,RMS= -1.7571 -1.7570 -1.7571 -1033.26047381 -1033.26047381 -1033.26047293 0.164E-01 predicted gradient component= -0.3371951607E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757043905 0.1638188908E-01 0.2322875867E-02 after 198 steps, step: 0.0015515912 D,D2,D3,E+,E-,E,RMS= -1.7571 -1.7571 -1.7570 -1033.26047381 -1033.26047381 -1033.26047293 0.833E-02 predicted gradient component= -0.3469722287E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757094719 0.8329378016E-02 0.2891917613E-02 after 199 steps, step: 0.0011913974 D,D2,D3,E+,E-,E,RMS= -1.7572 -1.7571 -1.7572 -1033.26047381 -1033.26047381 -1033.26047293 0.537E-02 predicted gradient component= -0.3225295586E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757124901 0.5371923873E-02 0.1717681239E-02 after 200 steps, step: 0.0005104618 D,D2,D3,E+,E-,E,RMS= -1.7571 -1.7571 -1.7571 -1033.26047381 -1033.26047381 -1033.26047293 0.636E-02 predicted gradient component= -0.3312834451E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757148634 0.6357672729E-02 0.1350653923E-02 after 201 steps, step: 0.0004713582 D,D2,D3,E+,E-,E,RMS= -1.7572 -1.7572 -1.7573 -1033.26047381 -1033.26047381 -1033.26047293 0.177E-01 predicted gradient component= -0.3274180926E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757161950 0.1770013227E-01 0.7578108326E-03 after 202 steps, step: 0.0008122698 D,D2,D3,E+,E-,E,RMS= -1.7572 -1.7572 -1.7572 -1033.26047381 -1033.26047381 -1033.26047293 0.723E-02 predicted gradient component= -0.3353761713E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757193338 0.7225750654E-02 0.1786264115E-02 after 203 steps, step: 0.0001510780 D,D2,D3,E+,E-,E,RMS= -1.7572 -1.7572 -1.7572 -1033.26047381 -1033.26047381 -1033.26047293 0.477E-02 predicted gradient component= -0.3399236448E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757210407 0.4770761136E-02 0.9713761262E-03 after 204 steps, step: 0.0002326389 D,D2,D3,E+,E-,E,RMS= -1.7572 -1.7572 -1.7572 -1033.26047381 -1033.26047381 -1033.26047293 0.595E-02 predicted gradient component= -0.3318518793E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757225426 0.5951511779E-02 0.8546858263E-03 after 205 steps, step: 0.0003587872 D,D2,D3,E+,E-,E,RMS= -1.7573 -1.7573 -1.7573 -1033.26047381 -1033.26047381 -1033.26047293 0.707E-02 predicted gradient component= -0.3371951607E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757256170 0.7070536442E-02 0.1749563988E-02 after 206 steps, step: 0.0006565359 D,D2,D3,E+,E-,E,RMS= -1.7573 -1.7573 -1.7573 -1033.26047381 -1033.26047381 -1033.26047293 0.180E-01 predicted gradient component= -0.3502691470E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757264643 0.1804001158E-01 0.4821689941E-03 after 207 steps, step: 0.0011453956 D,D2,D3,E+,E-,E,RMS= -1.7573 -1.7573 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.583E-02 predicted gradient component= -0.3674358595E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757300486 0.5825634402E-02 0.2039668675E-02 after 208 steps, step: 0.0002050099 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7573 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.410E-02 predicted gradient component= -0.3517470759E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757311590 0.4100516116E-02 0.6318808011E-03 after 209 steps, step: 0.0000936832 D,D2,D3,E+,E-,E,RMS= -1.7573 -1.7573 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.497E-02 predicted gradient component= -0.3345803634E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757330062 0.4970412495E-02 0.1051130199E-02 after 210 steps, step: 0.0004066564 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7573 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.794E-02 predicted gradient component= -0.3240074875E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757349801 0.7935560728E-02 0.1123243356E-02 after 211 steps, step: 0.0006721459 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7574 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.566E-02 predicted gradient component= -0.3404920790E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757369067 0.5655678447E-02 0.1096276638E-02 after 212 steps, step: 0.0008157287 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7574 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.509E-02 predicted gradient component= -0.3535660653E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757379866 0.5091853673E-02 0.6145092988E-03 after 213 steps, step: 0.0003998685 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7574 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.431E-02 predicted gradient component= -0.3340119292E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757389331 0.4309878209E-02 0.5385919344E-03 after 214 steps, step: 0.0002183740 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7574 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.622E-02 predicted gradient component= -0.3617515176E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757400817 0.6224318384E-02 0.6535386422E-03 after 215 steps, step: 0.0005551256 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.460E-02 predicted gradient component= -0.3426521289E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757412482 0.4603293616E-02 0.6637834809E-03 after 216 steps, step: 0.0003110135 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.349E-02 predicted gradient component= -0.3371951607E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757420554 0.3488674115E-02 0.4593000767E-03 after 217 steps, step: 0.0001768966 D,D2,D3,E+,E-,E,RMS= -1.7574 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.668E-02 predicted gradient component= -0.3383320291E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757426192 0.6681685029E-02 0.3207947966E-03 after 218 steps, step: 0.0004003135 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.283E-02 predicted gradient component= -0.3215063771E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757432650 0.2825543964E-02 0.3674940381E-03 after 219 steps, step: 0.0001304718 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.265E-02 predicted gradient component= -0.3177547114E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757435695 0.2651475047E-02 0.1732826970E-03 after 220 steps, step: 0.0000527283 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.421E-02 predicted gradient component= -0.3466311682E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757443935 0.4205009852E-02 0.4688506354E-03 after 221 steps, step: 0.0003616136 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7574 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.776E-02 predicted gradient component= -0.3303739504E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757445802 0.7755036629E-02 0.1061949160E-03 after 222 steps, step: 0.0004538968 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.303E-02 predicted gradient component= -0.3421973815E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757452737 0.3033020789E-02 0.3946574793E-03 after 223 steps, step: 0.0000395816 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.224E-02 predicted gradient component= -0.3426521289E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757457054 0.2237069836E-02 0.2456383494E-03 after 224 steps, step: 0.0001557045 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.267E-02 predicted gradient component= -0.3363993528E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757461414 0.2665814107E-02 0.2480799368E-03 after 225 steps, step: 0.0003080365 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.346E-02 predicted gradient component= -0.3341256161E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757466618 0.3455441383E-02 0.2960631849E-03 after 226 steps, step: 0.0003775904 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.474E-02 predicted gradient component= -0.3374225344E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757471432 0.4735279446E-02 0.2739266909E-03 after 227 steps, step: 0.0007896829 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.230E-02 predicted gradient component= -0.3593640940E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757476668 0.2304165437E-02 0.2979333363E-03 after 228 steps, step: 0.0000686827 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.268E-02 predicted gradient component= -0.3401510185E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757480406 0.2683150703E-02 0.2126889581E-03 after 229 steps, step: 0.0000966020 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7574 -1033.26047381 -1033.26047381 -1033.26047293 0.336E-02 predicted gradient component= -0.3359446055E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757485569 0.3357563736E-02 0.2937674705E-03 after 230 steps, step: 0.0002566077 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.851E-02 predicted gradient component= -0.3387867764E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757484008 0.8508167252E-02 0.8878094208E-04 after 231 steps, step: 0.0006074036 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.182E-02 predicted gradient component= -0.3451532393E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757492239 0.1820902553E-02 0.4682997589E-03 after 232 steps, step: 0.0001061218 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.149E-02 predicted gradient component= -0.3423110684E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757493295 0.1492795620E-02 0.6008217659E-04 after 233 steps, step: 0.0000512289 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.180E-02 predicted gradient component= -0.3221884981E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757495612 0.1796297490E-02 0.1318362152E-03 after 234 steps, step: 0.0002088825 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.592E-02 predicted gradient component= -0.3254854164E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757496049 0.5915089409E-02 0.2485227868E-04 after 235 steps, step: 0.0003625945 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.205E-02 predicted gradient component= -0.3507238944E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757499332 0.2050967332E-02 0.1868211627E-03 after 236 steps, step: 0.0000479846 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.129E-02 predicted gradient component= -0.3337845556E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757500848 0.1294317864E-02 0.8627606861E-04 after 237 steps, step: 0.0000990064 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.173E-02 predicted gradient component= -0.3404920790E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757502415 0.1725532557E-02 0.8914514468E-04 after 238 steps, step: 0.0001840627 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.185E-02 predicted gradient component= -0.3525428838E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757504598 0.1850097332E-02 0.1241892085E-03 after 239 steps, step: 0.0002255070 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.732E-02 predicted gradient component= -0.3282139005E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757502391 0.7321173182E-02 0.1255457432E-03 after 240 steps, step: 0.0004939867 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.125E-02 predicted gradient component= -0.3368541002E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757507601 0.1253898884E-02 0.2964233860E-03 after 241 steps, step: 0.0000974038 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.994E-03 predicted gradient component= -0.3140030458E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757508105 0.9937981635E-03 0.2868159203E-04 after 242 steps, step: 0.0000286714 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.113E-02 predicted gradient component= -0.3489049050E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757509723 0.1128751766E-02 0.9208992260E-04 after 243 steps, step: 0.0001090293 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.330E-02 predicted gradient component= -0.3476543498E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757510557 0.3302216395E-02 0.4742131645E-04 after 244 steps, step: 0.0001585065 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.150E-02 predicted gradient component= -0.3451532393E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757511945 0.1501517047E-02 0.7901138951E-04 after 245 steps, step: 0.0000973366 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.109E-02 predicted gradient component= -0.3384457159E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757512861 0.1089471456E-02 0.5212223768E-04 after 246 steps, step: 0.0000955050 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.127E-02 predicted gradient component= -0.3353761713E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757513705 0.1265116489E-02 0.4798360591E-04 after 247 steps, step: 0.0001127952 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.249E-02 predicted gradient component= -0.3421973815E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757514984 0.2487925855E-02 0.7276649590E-04 after 248 steps, step: 0.0002088521 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.123E-02 predicted gradient component= -0.3439026841E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757516263 0.1227868874E-02 0.7276624835E-04 after 249 steps, step: 0.0002031069 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.965E-03 predicted gradient component= -0.3373088475E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757516960 0.9651435469E-03 0.3970336543E-04 after 250 steps, step: 0.0000492593 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.127E-02 predicted gradient component= -0.3465174814E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757517957 0.1274218044E-02 0.5673646369E-04 after 251 steps, step: 0.0001099556 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.298E-02 predicted gradient component= -0.3158220352E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757518556 0.2980041146E-02 0.3405395188E-04 after 252 steps, step: 0.0001536940 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.136E-02 predicted gradient component= -0.3376499080E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757519521 0.1355481141E-02 0.5490188097E-04 after 253 steps, step: 0.0000216061 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.855E-03 predicted gradient component= -0.3512923286E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757520151 0.8546462608E-03 0.3584299211E-04 after 254 steps, step: 0.0000559133 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7577 -1033.26047381 -1033.26047381 -1033.26047293 0.930E-03 predicted gradient component= -0.3409468263E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757520517 0.9299980015E-03 0.2082902834E-04 after 255 steps, step: 0.0000519891 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.146E-02 predicted gradient component= -0.3407194527E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757521390 0.1455996557E-02 0.4969373792E-04 after 256 steps, step: 0.0001520399 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.293E-02 predicted gradient component= -0.3381046554E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757521295 0.2925054592E-02 0.5407686257E-05 after 257 steps, step: 0.0001634012 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.781E-03 predicted gradient component= -0.3381046554E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757522240 0.7814942469E-03 0.5374400728E-04 after 258 steps, step: 0.0000614871 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.572E-03 predicted gradient component= -0.3359446055E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757522409 0.5721726210E-03 0.9613417167E-05 after 259 steps, step: 0.0000102899 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.702E-03 predicted gradient component= -0.3407194527E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757522704 0.7016336206E-03 0.1677666443E-04 after 260 steps, step: 0.0000323573 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.104E-02 predicted gradient component= -0.3301465767E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757523034 0.1044024039E-02 0.1878993979E-04 after 261 steps, step: 0.0000441204 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.766E-03 predicted gradient component= -0.3251443559E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757523385 0.7662228052E-03 0.1998321474E-04 after 262 steps, step: 0.0000638037 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.651E-03 predicted gradient component= -0.3358309186E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757523649 0.6509759161E-03 0.1504010259E-04 after 263 steps, step: 0.0000351186 D,D2,D3,E+,E-,E,RMS= -1.7576 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.891E-03 predicted gradient component= -0.3501554602E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757524018 0.8909412752E-03 0.2094514393E-04 after 264 steps, step: 0.0000838898 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.858E-03 predicted gradient component= -0.3415152605E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757524288 0.8575618176E-03 0.1538309731E-04 after 265 steps, step: 0.0000545074 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.783E-03 predicted gradient component= -0.3284412742E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757524567 0.7828229650E-03 0.1587205019E-04 after 266 steps, step: 0.0000361011 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.172E-02 predicted gradient component= -0.3218474376E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757524941 0.1717560062E-02 0.2130231544E-04 after 267 steps, step: 0.0001474458 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.766E-03 predicted gradient component= -0.3319655661E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757525314 0.7655371228E-03 0.2122847297E-04 after 268 steps, step: 0.0000495363 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7576 -1033.26047381 -1033.26047381 -1033.26047293 0.574E-03 predicted gradient component= -0.3357172318E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757525470 0.5740688185E-03 0.8853784102E-05 after 269 steps, step: 0.0000081584 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.101E-02 predicted gradient component= -0.3282139005E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757525780 0.1012693981E-02 0.1761761620E-04 after 270 steps, step: 0.0000796800 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.797E-03 predicted gradient component= -0.3418563210E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757525951 0.7970046387E-03 0.9747096486E-05 after 271 steps, step: 0.0000697866 D,D2,D3,E+,E-,E,RMS= -1.7575 -1.7575 -1.7575 -1033.26047381 -1033.26047381 -1033.26047293 0.484E-03 predicted gradient component= -0.3366267265E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.757526064 0.4840168484E-03 0.6450418784E-05 after 272 steps, step: 0.0000149565 xmylbfgs> Smallest eigenvalue converged in 272 steps. Eigenvalue= -1.7575261 RMS force= 0.0004840 % change= 0.64504E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001918865 beig> Overlap with previous vector= 3.3112073 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.279483E-06 -0.175753E+01 -0.159021E-06 0.110000E+00 0.527308E-05 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1033.260473 0.9727814205E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0005443118 mylbfgs> Final energy is -1033.2604729289642 bfgsts> RMS grad= 0.0000010 subspace grad= 0.0000010 unscaled EF step length= 0.0000002 Converged to TS (number of iterations): 1 DNEB run yielded 1 true transition state(s) time= 23.30 Energies: -1033.2604729289642 >>>>> Path run for ts 4 ... bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> projections of step onto directions of minima 1 and 2 are: 0.3201551986 -0.4942070802 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.175753E+01 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1033.26047292896 -1033.03710740564 -1029.63636875071 0.223365523327175 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34998845363 -1033.03710740670 -0.895155246707873E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.32024871772 -1033.34998845364 -0.895155246803370E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34998845364 -1033.30973580510 -0.895155246732884E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34719859867 -1033.34998845364 -0.895155246803370E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34998845364 -1033.34253932265 -0.895155246751074E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35078074580 -1033.34998845363 -0.903078168385036E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35005273094 -1033.35078074580 -0.903078168362299E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35078074581 -1033.35078242874 -0.903094997772769E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35078242874 -1033.35059944134 -0.903094997790959E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35082428336 -1033.35078242874 -0.903513543912595E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35082366430 -1033.35082428335 -0.903513543898953E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35082428335 -1033.35081460149 -0.903513543876215E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35082641038 -1033.35082428335 -0.903534814133309E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35082626133 -1033.35082641038 -0.903534814137856E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.35082641038 -1033.35082594416 -0.903534814142404E-01 path> golden section + pushoff, energy, delta, step: -1033.35082641038 -0.903534814142404E-01 0.451022788914466 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1033.350826 0.3005154715 after 0 steps energy increase: -1033.35082646813 to -1028.37791729043 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1033.399692 0.2405279108 after 1 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1033.424715 0.1086047322 after 2 steps, step: 0.47226E-02 mylbfgs> Energy and RMS force= -1033.434977 0.4546145005E-01 after 3 steps, step: 0.55356E-02 mylbfgs> Energy and RMS force= -1033.437275 0.4544085762E-01 after 4 steps, step: 0.22578E-02 mylbfgs> Energy and RMS force= -1033.440347 0.4851423344E-01 after 5 steps, step: 0.45276E-02 mylbfgs> Energy and RMS force= -1033.442676 0.6611861451E-01 after 6 steps, step: 0.52401E-02 mylbfgs> Energy and RMS force= -1033.445034 0.4460739814E-01 after 7 steps, step: 0.25914E-02 mylbfgs> Energy and RMS force= -1033.449113 0.4598338967E-01 after 8 steps, step: 0.71079E-02 mylbfgs> Energy and RMS force= -1033.452394 0.5865682360E-01 after 9 steps, step: 0.72934E-02 mylbfgs> Energy and RMS force= -1033.457256 0.9764830894E-01 after 10 steps, step: 0.18116E-01 mylbfgs> Energy and RMS force= -1033.464070 0.7720592406E-01 after 11 steps, step: 0.11423E-01 mylbfgs> Energy and RMS force= -1033.478895 0.1302442502 after 12 steps, step: 0.26855E-01 mylbfgs> Energy and RMS force= -1033.511443 0.2449740549 after 13 steps, step: 0.67343E-01 mylbfgs> Energy and RMS force= -1033.561253 0.3442913606 after 14 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.614245 0.4216159513 after 15 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.669220 0.4896902347 after 16 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.725045 0.5536395650 after 17 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.782765 0.6126530330 after 18 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.846744 0.6608558760 after 19 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.917542 0.7094996723 after 20 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.015504 0.7035552994 after 21 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.171577 0.6667674395 after 22 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.366462 0.6167612611 after 23 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.605414 0.5039698839 after 24 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.868333 0.4163219950 after 25 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.035907 0.4141584183 after 26 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.206484 0.4284870588 after 27 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.273171 0.4046306753 after 28 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.347438 0.4386611028 after 29 steps, step: 0.40610E-01 mylbfgs> Energy and RMS force= -1035.433654 0.3127358299 after 30 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.514351 0.2088067148 after 31 steps, step: 0.61376E-01 mylbfgs> Energy and RMS force= -1035.547932 0.1995841985 after 32 steps, step: 0.34319E-01 mylbfgs> Energy and RMS force= -1035.592984 0.1722817557 after 33 steps, step: 0.85241E-01 mylbfgs> Energy and RMS force= -1035.626251 0.2167178465 after 34 steps, step: 0.74212E-01 mylbfgs> Energy and RMS force= -1035.651179 0.1583837639 after 35 steps, step: 0.26784E-01 mylbfgs> Energy and RMS force= -1035.667028 0.1130439142 after 36 steps, step: 0.27353E-01 mylbfgs> Energy and RMS force= -1035.688657 0.1363843103 after 37 steps, step: 0.13639E-01 mylbfgs> Energy and RMS force= -1035.713484 0.1937582832 after 38 steps, step: 0.32773E-01 mylbfgs> Energy and RMS force= -1035.736412 0.1502886776 after 39 steps, step: 0.21384E-01 mylbfgs> Energy and RMS force= -1035.753646 0.1160776904 after 40 steps, step: 0.24930E-01 mylbfgs> Energy and RMS force= -1035.770766 0.1670751475 after 41 steps, step: 0.30198E-01 mylbfgs> Energy and RMS force= -1035.794296 0.1507465878 after 42 steps, step: 0.17096E-01 mylbfgs> Energy and RMS force= -1035.845829 0.1785229956 after 43 steps, step: 0.52759E-01 mylbfgs> Energy and RMS force= -1035.878851 0.3266761153 after 44 steps, step: 0.62726E-01 mylbfgs> Energy and RMS force= -1035.923882 0.1714062332 after 45 steps, step: 0.32727E-01 mylbfgs> Energy and RMS force= -1035.960807 0.1374403070 after 46 steps, step: 0.38903E-01 mylbfgs> Energy and RMS force= -1035.982607 0.1602658986 after 47 steps, step: 0.37561E-01 mylbfgs> Energy and RMS force= -1036.015459 0.1623713478 after 48 steps, step: 0.34935E-01 mylbfgs> Energy and RMS force= -1036.047235 0.1751549297 after 49 steps, step: 0.30808E-01 mylbfgs> Energy and RMS force= -1036.079040 0.1787242508 after 50 steps, step: 0.64838E-01 mylbfgs> Energy and RMS force= -1036.106675 0.1479664728 after 51 steps, step: 0.32395E-01 mylbfgs> Energy and RMS force= -1036.137265 0.1458400181 after 52 steps, step: 0.53637E-01 mylbfgs> Energy and RMS force= -1036.157905 0.2024822692 after 53 steps, step: 0.96139E-01 mylbfgs> Energy and RMS force= -1036.182839 0.1623762224 after 54 steps, step: 0.25757E-01 mylbfgs> Energy and RMS force= -1036.204829 0.1509107730 after 55 steps, step: 0.31359E-01 mylbfgs> Energy and RMS force= -1036.225638 0.1294803436 after 56 steps, step: 0.32592E-01 mylbfgs> Energy and RMS force= -1036.249544 0.1490097246 after 57 steps, step: 0.56858E-01 mylbfgs> Energy and RMS force= -1036.275285 0.2223882482 after 58 steps, step: 0.52040E-01 mylbfgs> Energy and RMS force= -1036.304539 0.1297612901 after 59 steps, step: 0.42163E-01 mylbfgs> Energy and RMS force= -1036.330439 0.1247542258 after 60 steps, step: 0.48608E-01 mylbfgs> Energy and RMS force= -1036.347842 0.1479596360 after 61 steps, step: 0.38676E-01 mylbfgs> Energy and RMS force= -1036.367705 0.1730686750 after 62 steps, step: 0.93424E-01 mylbfgs> Energy and RMS force= -1036.384768 0.1106688417 after 63 steps, step: 0.17608E-01 mylbfgs> Energy and RMS force= -1036.395302 0.1262407293 after 64 steps, step: 0.55305E-01 mylbfgs> Energy and RMS force= -1036.404418 0.1260744426 after 65 steps, step: 0.10750E-01 mylbfgs> Energy and RMS force= -1036.416679 0.9840906540E-01 after 66 steps, step: 0.40326E-01 mylbfgs> Energy and RMS force= -1036.429874 0.9181137269E-01 after 67 steps, step: 0.50776E-01 mylbfgs> Energy and RMS force= -1036.443341 0.1206253775 after 68 steps, step: 0.52686E-01 mylbfgs> Energy and RMS force= -1036.455281 0.1436764883 after 69 steps, step: 0.58260E-01 mylbfgs> Energy and RMS force= -1036.467280 0.9422849131E-01 after 70 steps, step: 0.24819E-01 mylbfgs> Energy and RMS force= -1036.482453 0.1163420916 after 71 steps, step: 0.35034E-01 mylbfgs> Energy and RMS force= -1036.495992 0.1296032127 after 72 steps, step: 0.62876E-01 mylbfgs> Energy and RMS force= -1036.510667 0.2157733918 after 73 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.524503 0.1804715407 after 74 steps, step: 0.54496E-01 mylbfgs> Energy and RMS force= -1036.540425 0.1371642132 after 75 steps, step: 0.47660E-01 mylbfgs> Energy and RMS force= -1036.550088 0.8616162462E-01 after 76 steps, step: 0.91500E-02 mylbfgs> Energy and RMS force= -1036.558689 0.8315693373E-01 after 77 steps, step: 0.25305E-01 mylbfgs> Energy and RMS force= -1036.572358 0.1089897556 after 78 steps, step: 0.40049E-01 mylbfgs> Energy and RMS force= -1036.582865 0.2074871448 after 79 steps, step: 0.73388E-01 mylbfgs> Energy and RMS force= -1036.599684 0.1113593601 after 80 steps, step: 0.17729E-01 mylbfgs> Energy and RMS force= -1036.614091 0.9479590207E-01 after 81 steps, step: 0.15235E-01 mylbfgs> Energy and RMS force= -1036.626115 0.1163714581 after 82 steps, step: 0.21031E-01 mylbfgs> Energy and RMS force= -1036.639287 0.2159831527 after 83 steps, step: 0.51019E-01 mylbfgs> Energy and RMS force= -1036.656128 0.9493909185E-01 after 84 steps, step: 0.24063E-01 mylbfgs> Energy and RMS force= -1036.666535 0.8424682530E-01 after 85 steps, step: 0.17178E-01 mylbfgs> Energy and RMS force= -1036.676263 0.9159319979E-01 after 86 steps, step: 0.26200E-01 mylbfgs> Energy and RMS force= -1036.684521 0.1824651613 after 87 steps, step: 0.42704E-01 mylbfgs> Energy and RMS force= -1036.696296 0.7731513413E-01 after 88 steps, step: 0.18398E-01 mylbfgs> Energy and RMS force= -1036.700680 0.5515657812E-01 after 89 steps, step: 0.10797E-01 mylbfgs> Energy and RMS force= -1036.705488 0.6094713662E-01 after 90 steps, step: 0.76850E-02 mylbfgs> Energy and RMS force= -1036.710906 0.1169488423 after 91 steps, step: 0.18762E-01 mylbfgs> Energy and RMS force= -1036.717541 0.6726883396E-01 after 92 steps, step: 0.17623E-01 mylbfgs> Energy and RMS force= -1036.723400 0.5959255620E-01 after 93 steps, step: 0.13355E-01 mylbfgs> Energy and RMS force= -1036.728758 0.6843384324E-01 after 94 steps, step: 0.19983E-01 mylbfgs> Energy and RMS force= -1036.733000 0.1251729045 after 95 steps, step: 0.31481E-01 mylbfgs> Energy and RMS force= -1036.738713 0.5644731441E-01 after 96 steps, step: 0.68702E-02 mylbfgs> Energy and RMS force= -1036.741876 0.5250426018E-01 after 97 steps, step: 0.94408E-02 mylbfgs> Energy and RMS force= -1036.746309 0.6270240968E-01 after 98 steps, step: 0.11728E-01 mylbfgs> Energy and RMS force= -1036.752788 0.9501800322E-01 after 99 steps, step: 0.39875E-01 mylbfgs> Energy and RMS force= -1036.759888 0.6908806880E-01 after 100 steps, step: 0.24686E-01 mylbfgs> Energy and RMS force= -1036.766384 0.6689070036E-01 after 101 steps, step: 0.26320E-01 mylbfgs> Energy and RMS force= -1036.772593 0.9039111169E-01 after 102 steps, step: 0.33707E-01 mylbfgs> Energy and RMS force= -1036.778998 0.8101489878E-01 after 103 steps, step: 0.21148E-01 mylbfgs> Energy and RMS force= -1036.787935 0.7471093892E-01 after 104 steps, step: 0.29227E-01 mylbfgs> Energy and RMS force= -1036.796173 0.1079215708 after 105 steps, step: 0.39166E-01 mylbfgs> Energy and RMS force= -1036.803741 0.7645438930E-01 after 106 steps, step: 0.21436E-01 mylbfgs> Energy and RMS force= -1036.810771 0.7243040003E-01 after 107 steps, step: 0.21930E-01 mylbfgs> Energy and RMS force= -1036.820997 0.1022939089 after 108 steps, step: 0.35214E-01 mylbfgs> Energy and RMS force= -1036.824383 0.1594544412 after 109 steps, step: 0.45099E-01 mylbfgs> Energy and RMS force= -1036.831090 0.6399173405E-01 after 110 steps, step: 0.60963E-02 mylbfgs> Energy and RMS force= -1036.834637 0.5714058227E-01 after 111 steps, step: 0.22083E-01 mylbfgs> Energy and RMS force= -1036.839771 0.9953683556E-01 after 112 steps, step: 0.34959E-01 mylbfgs> Energy and RMS force= -1036.847768 0.8575888200E-01 after 113 steps, step: 0.22387E-01 mylbfgs> Energy and RMS force= -1036.856512 0.1957244316 after 114 steps, step: 0.67718E-01 mylbfgs> Energy and RMS force= -1036.866993 0.8325863681E-01 after 115 steps, step: 0.23649E-01 mylbfgs> Energy and RMS force= -1036.870399 0.6315309832E-01 after 116 steps, step: 0.71687E-02 mylbfgs> Energy and RMS force= -1036.878525 0.5224389628E-01 after 117 steps, step: 0.30858E-01 mylbfgs> Energy and RMS force= -1036.886649 0.9531084350E-01 after 118 steps, step: 0.53206E-01 mylbfgs> Energy and RMS force= -1036.892506 0.9688739344E-01 after 119 steps, step: 0.57491E-01 mylbfgs> Energy and RMS force= -1036.897198 0.4970787533E-01 after 120 steps, step: 0.10193E-01 mylbfgs> Energy and RMS force= -1036.900427 0.4637905004E-01 after 121 steps, step: 0.97713E-02 mylbfgs> Energy and RMS force= -1036.903263 0.5558436882E-01 after 122 steps, step: 0.15216E-01 mylbfgs> Energy and RMS force= -1036.907352 0.5696954629E-01 after 123 steps, step: 0.15445E-01 mylbfgs> Energy and RMS force= -1036.910735 0.5385126046E-01 after 124 steps, step: 0.15023E-01 mylbfgs> Energy and RMS force= -1036.913640 0.4637583892E-01 after 125 steps, step: 0.34481E-01 mylbfgs> Energy and RMS force= -1036.916020 0.5035344435E-01 after 126 steps, step: 0.13165E-01 mylbfgs> Energy and RMS force= -1036.918189 0.3942266620E-01 after 127 steps, step: 0.13628E-01 mylbfgs> Energy and RMS force= -1036.919961 0.3661676333E-01 after 128 steps, step: 0.17031E-01 mylbfgs> Energy and RMS force= -1036.922105 0.4368627166E-01 after 129 steps, step: 0.99232E-02 mylbfgs> Energy and RMS force= -1036.924181 0.3912748612E-01 after 130 steps, step: 0.88721E-02 mylbfgs> Energy and RMS force= -1036.925822 0.4159092901E-01 after 131 steps, step: 0.84061E-02 mylbfgs> Energy and RMS force= -1036.927042 0.3395912044E-01 after 132 steps, step: 0.51341E-02 mylbfgs> Energy and RMS force= -1036.928243 0.3057459938E-01 after 133 steps, step: 0.61911E-02 mylbfgs> Energy and RMS force= -1036.930144 0.4853431977E-01 after 134 steps, step: 0.10444E-01 mylbfgs> Energy and RMS force= -1036.931977 0.4451033591E-01 after 135 steps, step: 0.10857E-01 mylbfgs> Energy and RMS force= -1036.933629 0.3423671220E-01 after 136 steps, step: 0.79267E-02 mylbfgs> Energy and RMS force= -1036.935960 0.4254555371E-01 after 137 steps, step: 0.23317E-01 mylbfgs> Energy and RMS force= -1036.936905 0.7055109836E-01 after 138 steps, step: 0.15987E-01 mylbfgs> Energy and RMS force= -1036.938347 0.3865701666E-01 after 139 steps, step: 0.17968E-02 mylbfgs> Energy and RMS force= -1036.940282 0.3260750224E-01 after 140 steps, step: 0.10948E-01 mylbfgs> Energy and RMS force= -1036.941911 0.4092777912E-01 after 141 steps, step: 0.12926E-01 mylbfgs> Energy and RMS force= -1036.945197 0.4900486737E-01 after 142 steps, step: 0.29996E-01 energy increase: -1036.94519719336 to -1036.94223222732 decreasing step to 0.44846738E-02 mylbfgs> Energy and RMS force= -1036.945948 0.4358145722E-01 after 143 steps, step: 0.44847E-02 mylbfgs> Energy and RMS force= -1036.949225 0.3640836199E-01 after 144 steps, step: 0.31417E-01 mylbfgs> Energy and RMS force= -1036.951732 0.5678157079E-01 after 145 steps, step: 0.22622E-01 mylbfgs> Energy and RMS force= -1036.955510 0.4721558540E-01 after 146 steps, step: 0.28071E-01 mylbfgs> Energy and RMS force= -1036.958031 0.5622599608E-01 after 147 steps, step: 0.12186E-01 mylbfgs> Energy and RMS force= -1036.960428 0.3765659116E-01 after 148 steps, step: 0.86949E-02 mylbfgs> Energy and RMS force= -1036.962351 0.3710326668E-01 after 149 steps, step: 0.57357E-02 mylbfgs> Energy and RMS force= -1036.965816 0.5371313213E-01 after 150 steps, step: 0.23667E-01 mylbfgs> Energy and RMS force= -1036.966141 0.1227728886 after 151 steps, step: 0.34071E-01 mylbfgs> Energy and RMS force= -1036.969564 0.4432379880E-01 after 152 steps, step: 0.25923E-02 mylbfgs> Energy and RMS force= -1036.971014 0.3053507235E-01 after 153 steps, step: 0.64848E-02 mylbfgs> Energy and RMS force= -1036.972817 0.4203541454E-01 after 154 steps, step: 0.12068E-01 mylbfgs> Energy and RMS force= -1036.975074 0.4391038217E-01 after 155 steps, step: 0.14916E-01 mylbfgs> Energy and RMS force= -1036.977243 0.1095601506 after 156 steps, step: 0.36194E-01 mylbfgs> Energy and RMS force= -1036.981194 0.3927287781E-01 after 157 steps, step: 0.13856E-01 mylbfgs> Energy and RMS force= -1036.983204 0.3560943380E-01 after 158 steps, step: 0.65061E-02 mylbfgs> Energy and RMS force= -1036.986075 0.4898983427E-01 after 159 steps, step: 0.17610E-01 mylbfgs> Energy and RMS force= -1036.986784 0.1286367589 after 160 steps, step: 0.31193E-01 mylbfgs> Energy and RMS force= -1036.990754 0.4856389813E-01 after 161 steps, step: 0.63976E-02 mylbfgs> Energy and RMS force= -1036.992990 0.3220767137E-01 after 162 steps, step: 0.12521E-01 mylbfgs> Energy and RMS force= -1036.995039 0.4056173403E-01 after 163 steps, step: 0.19727E-01 mylbfgs> Energy and RMS force= -1036.997505 0.3686785268E-01 after 164 steps, step: 0.19437E-01 energy increase: -1036.99750533581 to -1036.99705263631 decreasing step to 0.38543681E-02 mylbfgs> Energy and RMS force= -1036.998111 0.3526570723E-01 after 165 steps, step: 0.38544E-02 mylbfgs> Energy and RMS force= -1037.001439 0.2915914774E-01 after 166 steps, step: 0.33073E-01 mylbfgs> Energy and RMS force= -1037.002479 0.6576933219E-01 after 167 steps, step: 0.12705E-01 mylbfgs> Energy and RMS force= -1037.004292 0.4046693869E-01 after 168 steps, step: 0.42589E-02 mylbfgs> Energy and RMS force= -1037.006931 0.2967994682E-01 after 169 steps, step: 0.10958E-01 mylbfgs> Energy and RMS force= -1037.008736 0.4145074057E-01 after 170 steps, step: 0.14170E-01 mylbfgs> Energy and RMS force= -1037.010678 0.6352517252E-01 after 171 steps, step: 0.33695E-01 mylbfgs> Energy and RMS force= -1037.012383 0.3133289417E-01 after 172 steps, step: 0.74232E-02 mylbfgs> Energy and RMS force= -1037.013045 0.2242752641E-01 after 173 steps, step: 0.19279E-02 mylbfgs> Energy and RMS force= -1037.013736 0.2364988844E-01 after 174 steps, step: 0.32996E-02 mylbfgs> Energy and RMS force= -1037.014696 0.3386385872E-01 after 175 steps, step: 0.83497E-02 mylbfgs> Energy and RMS force= -1037.015724 0.2942157157E-01 after 176 steps, step: 0.82979E-02 mylbfgs> Energy and RMS force= -1037.016783 0.3989586076E-01 after 177 steps, step: 0.13760E-01 mylbfgs> Energy and RMS force= -1037.017772 0.2905777350E-01 after 178 steps, step: 0.96756E-02 mylbfgs> Energy and RMS force= -1037.018693 0.2957358356E-01 after 179 steps, step: 0.78816E-02 mylbfgs> Energy and RMS force= -1037.020302 0.4627558176E-01 after 180 steps, step: 0.20637E-01 mylbfgs> Energy and RMS force= -1037.021405 0.4750924472E-01 after 181 steps, step: 0.19396E-01 mylbfgs> Energy and RMS force= -1037.022378 0.2663841387E-01 after 182 steps, step: 0.32413E-02 mylbfgs> Energy and RMS force= -1037.023489 0.2415073784E-01 after 183 steps, step: 0.75432E-02 mylbfgs> Energy and RMS force= -1037.024277 0.3035367193E-01 after 184 steps, step: 0.82194E-02 mylbfgs> Energy and RMS force= -1037.025266 0.4336061420E-01 after 185 steps, step: 0.18857E-01 mylbfgs> Energy and RMS force= -1037.026236 0.2357322675E-01 after 186 steps, step: 0.64955E-02 mylbfgs> Energy and RMS force= -1037.026926 0.2540174583E-01 after 187 steps, step: 0.56449E-02 mylbfgs> Energy and RMS force= -1037.027867 0.2859660547E-01 after 188 steps, step: 0.86629E-02 mylbfgs> Energy and RMS force= -1037.028184 0.7678620265E-01 after 189 steps, step: 0.19172E-01 mylbfgs> Energy and RMS force= -1037.029719 0.2707636801E-01 after 190 steps, step: 0.29112E-02 mylbfgs> Energy and RMS force= -1037.030423 0.2110012779E-01 after 191 steps, step: 0.39603E-02 mylbfgs> Energy and RMS force= -1037.031320 0.2745930755E-01 after 192 steps, step: 0.95756E-02 mylbfgs> Energy and RMS force= -1037.032304 0.3679231227E-01 after 193 steps, step: 0.12974E-01 mylbfgs> Energy and RMS force= -1037.033251 0.2837296714E-01 after 194 steps, step: 0.19454E-01 mylbfgs> Energy and RMS force= -1037.033984 0.2079319105E-01 after 195 steps, step: 0.39691E-02 mylbfgs> Energy and RMS force= -1037.035161 0.3136781941E-01 after 196 steps, step: 0.92925E-02 mylbfgs> Energy and RMS force= -1037.036178 0.3893694711E-01 after 197 steps, step: 0.11915E-01 mylbfgs> Energy and RMS force= -1037.037306 0.4180327866E-01 after 198 steps, step: 0.25441E-01 mylbfgs> Energy and RMS force= -1037.038252 0.2304246621E-01 after 199 steps, step: 0.57520E-02 mylbfgs> Energy and RMS force= -1037.038898 0.2668425733E-01 after 200 steps, step: 0.48157E-02 mylbfgs> Energy and RMS force= -1037.039758 0.3159320275E-01 after 201 steps, step: 0.85717E-02 mylbfgs> Energy and RMS force= -1037.040465 0.6905210092E-01 after 202 steps, step: 0.23892E-01 mylbfgs> Energy and RMS force= -1037.041873 0.2482308740E-01 after 203 steps, step: 0.63673E-02 mylbfgs> Energy and RMS force= -1037.042465 0.1913489856E-01 after 204 steps, step: 0.47023E-02 mylbfgs> Energy and RMS force= -1037.043045 0.2289366924E-01 after 205 steps, step: 0.76938E-02 mylbfgs> Energy and RMS force= -1037.043818 0.3220996913E-01 after 206 steps, step: 0.10613E-01 mylbfgs> Energy and RMS force= -1037.044468 0.3366860858E-01 after 207 steps, step: 0.16139E-01 mylbfgs> Energy and RMS force= -1037.045064 0.1740742140E-01 after 208 steps, step: 0.32755E-02 mylbfgs> Energy and RMS force= -1037.045571 0.2115603215E-01 after 209 steps, step: 0.36827E-02 mylbfgs> Energy and RMS force= -1037.046125 0.2360395658E-01 after 210 steps, step: 0.58170E-02 mylbfgs> Energy and RMS force= -1037.046268 0.6866731817E-01 after 211 steps, step: 0.15962E-01 mylbfgs> Energy and RMS force= -1037.047462 0.1850742741E-01 after 212 steps, step: 0.41206E-02 mylbfgs> Energy and RMS force= -1037.047749 0.1361541437E-01 after 213 steps, step: 0.33170E-02 mylbfgs> Energy and RMS force= -1037.048189 0.1922938107E-01 after 214 steps, step: 0.65163E-02 mylbfgs> Energy and RMS force= -1037.048672 0.3149528054E-01 after 215 steps, step: 0.89659E-02 mylbfgs> Energy and RMS force= -1037.049287 0.2155083088E-01 after 216 steps, step: 0.10142E-01 mylbfgs> Energy and RMS force= -1037.049820 0.1526106504E-01 after 217 steps, step: 0.52505E-02 mylbfgs> Energy and RMS force= -1037.050339 0.2372804150E-01 after 218 steps, step: 0.70487E-02 mylbfgs> Energy and RMS force= -1037.050797 0.2501354037E-01 after 219 steps, step: 0.62397E-02 mylbfgs> Energy and RMS force= -1037.051332 0.2121453228E-01 after 220 steps, step: 0.51814E-02 mylbfgs> Energy and RMS force= -1037.052149 0.3231611844E-01 after 221 steps, step: 0.16299E-01 mylbfgs> Energy and RMS force= -1037.052648 0.3106988924E-01 after 222 steps, step: 0.12262E-01 mylbfgs> Energy and RMS force= -1037.053063 0.2093644491E-01 after 223 steps, step: 0.29017E-02 mylbfgs> Energy and RMS force= -1037.053697 0.1478643132E-01 after 224 steps, step: 0.56056E-02 mylbfgs> Energy and RMS force= -1037.054068 0.2131335424E-01 after 225 steps, step: 0.72856E-02 mylbfgs> Energy and RMS force= -1037.054530 0.1811197916E-01 after 226 steps, step: 0.91231E-02 mylbfgs> Energy and RMS force= -1037.054852 0.1825131997E-01 after 227 steps, step: 0.67038E-02 mylbfgs> Energy and RMS force= -1037.055086 0.1286355356E-01 after 228 steps, step: 0.38976E-02 mylbfgs> Energy and RMS force= -1037.055225 0.1145938324E-01 after 229 steps, step: 0.25975E-02 mylbfgs> Energy and RMS force= -1037.055406 0.1139312854E-01 after 230 steps, step: 0.24769E-02 mylbfgs> Energy and RMS force= -1037.055629 0.2050953771E-01 after 231 steps, step: 0.56569E-02 mylbfgs> Energy and RMS force= -1037.055859 0.1204644483E-01 after 232 steps, step: 0.37506E-02 mylbfgs> Energy and RMS force= -1037.056048 0.1128284802E-01 after 233 steps, step: 0.47702E-02 mylbfgs> Energy and RMS force= -1037.056264 0.1436718300E-01 after 234 steps, step: 0.56941E-02 mylbfgs> Energy and RMS force= -1037.056408 0.2669659026E-01 after 235 steps, step: 0.67702E-02 mylbfgs> Energy and RMS force= -1037.056636 0.1091389147E-01 after 236 steps, step: 0.14960E-02 mylbfgs> Energy and RMS force= -1037.056758 0.8813146298E-02 after 237 steps, step: 0.14554E-02 mylbfgs> Energy and RMS force= -1037.056864 0.9449068442E-02 after 238 steps, step: 0.17946E-02 mylbfgs> Energy and RMS force= -1037.057011 0.1990333083E-01 after 239 steps, step: 0.55432E-02 mylbfgs> Energy and RMS force= -1037.057194 0.9971268403E-02 after 240 steps, step: 0.37148E-02 mylbfgs> Energy and RMS force= -1037.057334 0.8389004182E-02 after 241 steps, step: 0.34916E-02 mylbfgs> Energy and RMS force= -1037.057484 0.1149888847E-01 after 242 steps, step: 0.44480E-02 mylbfgs> Energy and RMS force= -1037.057506 0.2449735574E-01 after 243 steps, step: 0.48198E-02 mylbfgs> Energy and RMS force= -1037.057653 0.8224568975E-02 after 244 steps, step: 0.11828E-02 mylbfgs> Energy and RMS force= -1037.057709 0.5924278745E-02 after 245 steps, step: 0.80783E-03 mylbfgs> Energy and RMS force= -1037.057778 0.7936225838E-02 after 246 steps, step: 0.12300E-02 mylbfgs> Energy and RMS force= -1037.057875 0.9260999247E-02 after 247 steps, step: 0.20689E-02 mylbfgs> Energy and RMS force= -1037.057922 0.2221582326E-01 after 248 steps, step: 0.57824E-02 mylbfgs> Energy and RMS force= -1037.058086 0.7704515079E-02 after 249 steps, step: 0.16657E-02 mylbfgs> Energy and RMS force= -1037.058159 0.7924766013E-02 after 250 steps, step: 0.14158E-02 mylbfgs> Energy and RMS force= -1037.058285 0.1063359527E-01 after 251 steps, step: 0.29803E-02 mylbfgs> Energy and RMS force= -1037.058482 0.1285873073E-01 after 252 steps, step: 0.49335E-02 energy increase: -1037.05848237561 to -1037.05824781215 decreasing step to 0.11713466E-02 mylbfgs> Energy and RMS force= -1037.058534 0.1148253504E-01 after 253 steps, step: 0.11713E-02 mylbfgs> Energy and RMS force= -1037.058746 0.8191154951E-02 after 254 steps, step: 0.70801E-02 mylbfgs> Energy and RMS force= -1037.058871 0.1417755840E-01 after 255 steps, step: 0.38800E-02 mylbfgs> Energy and RMS force= -1037.059040 0.8122687514E-02 after 256 steps, step: 0.45170E-02 mylbfgs> Energy and RMS force= -1037.059140 0.7192522114E-02 after 257 steps, step: 0.15745E-02 mylbfgs> Energy and RMS force= -1037.059197 0.1853010811E-01 after 258 steps, step: 0.29729E-02 mylbfgs> Energy and RMS force= -1037.059324 0.8257999047E-02 after 259 steps, step: 0.13232E-02 mylbfgs> Energy and RMS force= -1037.059424 0.8152409734E-02 after 260 steps, step: 0.24412E-02 mylbfgs> Energy and RMS force= -1037.059563 0.1076608699E-01 after 261 steps, step: 0.47571E-02 mylbfgs> Energy and RMS force= -1037.059759 0.1534677185E-01 after 262 steps, step: 0.70233E-02 mylbfgs> Energy and RMS force= -1037.059972 0.1370178250E-01 after 263 steps, step: 0.10529E-01 mylbfgs> Energy and RMS force= -1037.060135 0.9501584680E-02 after 264 steps, step: 0.20029E-02 mylbfgs> Energy and RMS force= -1037.060286 0.1068289051E-01 after 265 steps, step: 0.24385E-02 mylbfgs> Energy and RMS force= -1037.060409 0.1118354512E-01 after 266 steps, step: 0.26018E-02 mylbfgs> Energy and RMS force= -1037.060578 0.1208373784E-01 after 267 steps, step: 0.75572E-02 mylbfgs> Energy and RMS force= -1037.060684 0.1098420402E-01 after 268 steps, step: 0.46846E-02 mylbfgs> Energy and RMS force= -1037.060766 0.8705968330E-02 after 269 steps, step: 0.23072E-02 mylbfgs> Energy and RMS force= -1037.060904 0.9002392197E-02 after 270 steps, step: 0.49870E-02 mylbfgs> Energy and RMS force= -1037.061035 0.1723859132E-01 after 271 steps, step: 0.60251E-02 mylbfgs> Energy and RMS force= -1037.061187 0.1005078457E-01 after 272 steps, step: 0.34056E-02 mylbfgs> Energy and RMS force= -1037.061334 0.8376656617E-02 after 273 steps, step: 0.38877E-02 mylbfgs> Energy and RMS force= -1037.061440 0.1096904475E-01 after 274 steps, step: 0.34585E-02 mylbfgs> Energy and RMS force= -1037.061597 0.1176086680E-01 after 275 steps, step: 0.64190E-02 mylbfgs> Energy and RMS force= -1037.061728 0.1098946078E-01 after 276 steps, step: 0.56656E-02 mylbfgs> Energy and RMS force= -1037.061828 0.7609731588E-02 after 277 steps, step: 0.34360E-02 mylbfgs> Energy and RMS force= -1037.061894 0.7165190711E-02 after 278 steps, step: 0.21020E-02 mylbfgs> Energy and RMS force= -1037.061976 0.8415610049E-02 after 279 steps, step: 0.31695E-02 mylbfgs> Energy and RMS force= -1037.062066 0.8840690788E-02 after 280 steps, step: 0.37666E-02 mylbfgs> Energy and RMS force= -1037.062147 0.6898664748E-02 after 281 steps, step: 0.30805E-02 mylbfgs> Energy and RMS force= -1037.062234 0.7774203897E-02 after 282 steps, step: 0.42105E-02 mylbfgs> Energy and RMS force= -1037.062304 0.8899949563E-02 after 283 steps, step: 0.31969E-02 mylbfgs> Energy and RMS force= -1037.062382 0.7369788193E-02 after 284 steps, step: 0.29644E-02 mylbfgs> Energy and RMS force= -1037.062471 0.7660549758E-02 after 285 steps, step: 0.39707E-02 mylbfgs> Energy and RMS force= -1037.062561 0.8606830763E-02 after 286 steps, step: 0.35382E-02 mylbfgs> Energy and RMS force= -1037.062677 0.8860401486E-02 after 287 steps, step: 0.47667E-02 mylbfgs> Energy and RMS force= -1037.062767 0.1332848930E-01 after 288 steps, step: 0.58897E-02 mylbfgs> Energy and RMS force= -1037.062863 0.7535922090E-02 after 289 steps, step: 0.20710E-02 mylbfgs> Energy and RMS force= -1037.062946 0.7331481599E-02 after 290 steps, step: 0.20074E-02 mylbfgs> Energy and RMS force= -1037.063040 0.8614326310E-02 after 291 steps, step: 0.37114E-02 mylbfgs> Energy and RMS force= -1037.063079 0.1736570686E-01 after 292 steps, step: 0.68152E-02 mylbfgs> Energy and RMS force= -1037.063181 0.6528682658E-02 after 293 steps, step: 0.11153E-02 mylbfgs> Energy and RMS force= -1037.063232 0.5560839344E-02 after 294 steps, step: 0.14610E-02 mylbfgs> Energy and RMS force= -1037.063300 0.7333997686E-02 after 295 steps, step: 0.31607E-02 mylbfgs> Energy and RMS force= -1037.063371 0.1145791473E-01 after 296 steps, step: 0.44330E-02 mylbfgs> Energy and RMS force= -1037.063443 0.5983470825E-02 after 297 steps, step: 0.42863E-02 mylbfgs> Energy and RMS force= -1037.063487 0.4744704703E-02 after 298 steps, step: 0.11741E-02 mylbfgs> Energy and RMS force= -1037.063552 0.7472018491E-02 after 299 steps, step: 0.24665E-02 mylbfgs> Energy and RMS force= -1037.063591 0.1144117922E-01 after 300 steps, step: 0.29953E-02 mylbfgs> Energy and RMS force= -1037.063642 0.6775624202E-02 after 301 steps, step: 0.12508E-02 mylbfgs> Energy and RMS force= -1037.063705 0.5217850674E-02 after 302 steps, step: 0.27527E-02 mylbfgs> Energy and RMS force= -1037.063739 0.6059179220E-02 after 303 steps, step: 0.15920E-02 mylbfgs> Energy and RMS force= -1037.063821 0.1192622763E-01 after 304 steps, step: 0.53409E-02 mylbfgs> Energy and RMS force= -1037.063914 0.7689592765E-02 after 305 steps, step: 0.45215E-02 mylbfgs> Energy and RMS force= -1037.063989 0.6455404167E-02 after 306 steps, step: 0.20482E-02 mylbfgs> Energy and RMS force= -1037.064092 0.1097165700E-01 after 307 steps, step: 0.48539E-02 mylbfgs> Energy and RMS force= -1037.064136 0.1214939542E-01 after 308 steps, step: 0.39775E-02 mylbfgs> Energy and RMS force= -1037.064186 0.6164550476E-02 after 309 steps, step: 0.79041E-03 mylbfgs> Energy and RMS force= -1037.064242 0.5124377861E-02 after 310 steps, step: 0.21903E-02 mylbfgs> Energy and RMS force= -1037.064289 0.6843544330E-02 after 311 steps, step: 0.28754E-02 mylbfgs> Energy and RMS force= -1037.064378 0.7315702247E-02 after 312 steps, step: 0.48059E-02 energy increase: -1037.06437823844 to -1037.06410411660 decreasing step to 0.10584046E-02 mylbfgs> Energy and RMS force= -1037.064399 0.7296534570E-02 after 313 steps, step: 0.10584E-02 mylbfgs> Energy and RMS force= -1037.064486 0.5752632086E-02 after 314 steps, step: 0.59304E-02 mylbfgs> Energy and RMS force= -1037.064569 0.5149816393E-02 after 315 steps, step: 0.39760E-02 mylbfgs> Energy and RMS force= -1037.064623 0.1826587848E-01 after 316 steps, step: 0.89294E-02 mylbfgs> Energy and RMS force= -1037.064745 0.6559284708E-02 after 317 steps, step: 0.92796E-03 mylbfgs> Energy and RMS force= -1037.064791 0.6191998226E-02 after 318 steps, step: 0.81213E-03 mylbfgs> Energy and RMS force= -1037.064929 0.8461804075E-02 after 319 steps, step: 0.35866E-02 mylbfgs> Energy and RMS force= -1037.064985 0.2144061124E-01 after 320 steps, step: 0.10178E-01 mylbfgs> Energy and RMS force= -1037.065128 0.8242126593E-02 after 321 steps, step: 0.32503E-02 mylbfgs> Energy and RMS force= -1037.065191 0.5495555783E-02 after 322 steps, step: 0.41328E-02 mylbfgs> Energy and RMS force= -1037.065250 0.6576689459E-02 after 323 steps, step: 0.53557E-02 mylbfgs> Energy and RMS force= -1037.065332 0.9611624642E-02 after 324 steps, step: 0.56248E-02 mylbfgs> Energy and RMS force= -1037.065409 0.8620029620E-02 after 325 steps, step: 0.75629E-02 mylbfgs> Energy and RMS force= -1037.065461 0.5082724295E-02 after 326 steps, step: 0.16639E-02 mylbfgs> Energy and RMS force= -1037.065496 0.4810798323E-02 after 327 steps, step: 0.26317E-02 mylbfgs> Energy and RMS force= -1037.065525 0.5485233403E-02 after 328 steps, step: 0.99539E-03 mylbfgs> Energy and RMS force= -1037.065578 0.5004470576E-02 after 329 steps, step: 0.33504E-02 mylbfgs> Energy and RMS force= -1037.065609 0.1242293552E-01 after 330 steps, step: 0.59827E-02 mylbfgs> Energy and RMS force= -1037.065667 0.4862960694E-02 after 331 steps, step: 0.30133E-02 mylbfgs> Energy and RMS force= -1037.065697 0.4074100239E-02 after 332 steps, step: 0.18239E-02 mylbfgs> Energy and RMS force= -1037.065739 0.4942378653E-02 after 333 steps, step: 0.26090E-02 mylbfgs> Energy and RMS force= -1037.065788 0.7811657610E-02 after 334 steps, step: 0.33253E-02 mylbfgs> Energy and RMS force= -1037.065831 0.6210349143E-02 after 335 steps, step: 0.37884E-02 mylbfgs> Energy and RMS force= -1037.065860 0.3535029048E-02 after 336 steps, step: 0.13405E-02 mylbfgs> Energy and RMS force= -1037.065883 0.3964928258E-02 after 337 steps, step: 0.20285E-02 mylbfgs> Energy and RMS force= -1037.065911 0.5114630765E-02 after 338 steps, step: 0.20229E-02 mylbfgs> Energy and RMS force= -1037.065964 0.6922189409E-02 after 339 steps, step: 0.51457E-02 mylbfgs> Energy and RMS force= -1037.065999 0.7306346336E-02 after 340 steps, step: 0.36958E-02 mylbfgs> Energy and RMS force= -1037.066031 0.4331576940E-02 after 341 steps, step: 0.15749E-02 mylbfgs> Energy and RMS force= -1037.066063 0.3908982858E-02 after 342 steps, step: 0.21223E-02 mylbfgs> Energy and RMS force= -1037.066098 0.5188091138E-02 after 343 steps, step: 0.19104E-02 mylbfgs> Energy and RMS force= -1037.066152 0.8306631045E-02 after 344 steps, step: 0.48709E-02 mylbfgs> Energy and RMS force= -1037.066205 0.5879466858E-02 after 345 steps, step: 0.35720E-02 mylbfgs> Energy and RMS force= -1037.066243 0.4750076162E-02 after 346 steps, step: 0.29557E-02 mylbfgs> Energy and RMS force= -1037.066286 0.5727803830E-02 after 347 steps, step: 0.36554E-02 mylbfgs> Energy and RMS force= -1037.066325 0.6714982612E-02 after 348 steps, step: 0.33361E-02 mylbfgs> Energy and RMS force= -1037.066367 0.5314335386E-02 after 349 steps, step: 0.23412E-02 mylbfgs> Energy and RMS force= -1037.066433 0.5873502794E-02 after 350 steps, step: 0.51207E-02 mylbfgs> Energy and RMS force= -1037.066475 0.8485679378E-02 after 351 steps, step: 0.36968E-02 mylbfgs> Energy and RMS force= -1037.066522 0.5849565046E-02 after 352 steps, step: 0.19686E-02 mylbfgs> Energy and RMS force= -1037.066592 0.4701691941E-02 after 353 steps, step: 0.52018E-02 mylbfgs> Energy and RMS force= -1037.066623 0.6175153831E-02 after 354 steps, step: 0.29738E-02 mylbfgs> Energy and RMS force= -1037.066665 0.4959471361E-02 after 355 steps, step: 0.31596E-02 mylbfgs> Energy and RMS force= -1037.066718 0.7816063859E-02 after 356 steps, step: 0.50671E-02 mylbfgs> Energy and RMS force= -1037.066765 0.6123376757E-02 after 357 steps, step: 0.33233E-02 mylbfgs> Energy and RMS force= -1037.066801 0.5144409106E-02 after 358 steps, step: 0.96743E-03 mylbfgs> Energy and RMS force= -1037.066871 0.7159417689E-02 after 359 steps, step: 0.39670E-02 mylbfgs> Energy and RMS force= -1037.066903 0.9594532099E-02 after 360 steps, step: 0.48353E-02 mylbfgs> Energy and RMS force= -1037.066940 0.5204402109E-02 after 361 steps, step: 0.11845E-02 mylbfgs> Energy and RMS force= -1037.066984 0.3888811577E-02 after 362 steps, step: 0.36707E-02 mylbfgs> Energy and RMS force= -1037.067018 0.4724685724E-02 after 363 steps, step: 0.33304E-02 mylbfgs> Energy and RMS force= -1037.067078 0.7839873292E-02 after 364 steps, step: 0.50497E-02 mylbfgs> Energy and RMS force= -1037.067122 0.6847734586E-02 after 365 steps, step: 0.67038E-02 mylbfgs> Energy and RMS force= -1037.067158 0.3817277811E-02 after 366 steps, step: 0.12633E-02 mylbfgs> Energy and RMS force= -1037.067196 0.4777226526E-02 after 367 steps, step: 0.13746E-02 mylbfgs> Energy and RMS force= -1037.067236 0.6451602631E-02 after 368 steps, step: 0.24815E-02 mylbfgs> Energy and RMS force= -1037.067296 0.7822293581E-02 after 369 steps, step: 0.66270E-02 mylbfgs> Energy and RMS force= -1037.067349 0.5299330010E-02 after 370 steps, step: 0.50701E-02 mylbfgs> Energy and RMS force= -1037.067393 0.5243100751E-02 after 371 steps, step: 0.46208E-02 mylbfgs> Energy and RMS force= -1037.067437 0.6468077433E-02 after 372 steps, step: 0.41264E-02 mylbfgs> Energy and RMS force= -1037.067482 0.7500873955E-02 after 373 steps, step: 0.45607E-02 mylbfgs> Energy and RMS force= -1037.067522 0.4678638101E-02 after 374 steps, step: 0.15510E-02 mylbfgs> Energy and RMS force= -1037.067560 0.4680964299E-02 after 375 steps, step: 0.15749E-02 mylbfgs> Energy and RMS force= -1037.067596 0.5737070569E-02 after 376 steps, step: 0.20314E-02 mylbfgs> Energy and RMS force= -1037.067651 0.8863376035E-02 after 377 steps, step: 0.66709E-02 mylbfgs> Energy and RMS force= -1037.067701 0.5859893937E-02 after 378 steps, step: 0.46483E-02 mylbfgs> Energy and RMS force= -1037.067736 0.4566848854E-02 after 379 steps, step: 0.25193E-02 mylbfgs> Energy and RMS force= -1037.067780 0.5623732703E-02 after 380 steps, step: 0.40398E-02 mylbfgs> Energy and RMS force= -1037.067827 0.7878058752E-02 after 381 steps, step: 0.44147E-02 mylbfgs> Energy and RMS force= -1037.067888 0.6099083552E-02 after 382 steps, step: 0.49223E-02 mylbfgs> Energy and RMS force= -1037.067948 0.5953887405E-02 after 383 steps, step: 0.49970E-02 mylbfgs> Energy and RMS force= -1037.067999 0.6663045437E-02 after 384 steps, step: 0.39377E-02 mylbfgs> Energy and RMS force= -1037.068049 0.6371284215E-02 after 385 steps, step: 0.25435E-02 mylbfgs> Energy and RMS force= -1037.068126 0.7141675897E-02 after 386 steps, step: 0.67717E-02 mylbfgs> Energy and RMS force= -1037.068168 0.9514868860E-02 after 387 steps, step: 0.68746E-02 mylbfgs> Energy and RMS force= -1037.068211 0.5258103003E-02 after 388 steps, step: 0.10378E-02 mylbfgs> Energy and RMS force= -1037.068256 0.4938846476E-02 after 389 steps, step: 0.27249E-02 mylbfgs> Energy and RMS force= -1037.068303 0.6101864997E-02 after 390 steps, step: 0.38401E-02 mylbfgs> Energy and RMS force= -1037.068359 0.1227648989E-01 after 391 steps, step: 0.79955E-02 mylbfgs> Energy and RMS force= -1037.068429 0.5674760823E-02 after 392 steps, step: 0.50181E-02 mylbfgs> Energy and RMS force= -1037.068467 0.4635206665E-02 after 393 steps, step: 0.15911E-02 mylbfgs> Energy and RMS force= -1037.068521 0.6032094336E-02 after 394 steps, step: 0.35323E-02 mylbfgs> Energy and RMS force= -1037.068571 0.1019879763E-01 after 395 steps, step: 0.59494E-02 mylbfgs> Energy and RMS force= -1037.068639 0.6894761199E-02 after 396 steps, step: 0.50188E-02 mylbfgs> Energy and RMS force= -1037.068720 0.5077242267E-02 after 397 steps, step: 0.68125E-02 mylbfgs> Energy and RMS force= -1037.068776 0.6695085528E-02 after 398 steps, step: 0.55186E-02 mylbfgs> Energy and RMS force= -1037.068832 0.7780895138E-02 after 399 steps, step: 0.67374E-02 mylbfgs> Energy and RMS force= -1037.068885 0.5398716114E-02 after 400 steps, step: 0.22807E-02 mylbfgs> Energy and RMS force= -1037.068955 0.5710880690E-02 after 401 steps, step: 0.42242E-02 mylbfgs> Energy and RMS force= -1037.069004 0.7457929097E-02 after 402 steps, step: 0.44348E-02 mylbfgs> Energy and RMS force= -1037.069074 0.6161653039E-02 after 403 steps, step: 0.72614E-02 mylbfgs> Energy and RMS force= -1037.069130 0.9957602176E-02 after 404 steps, step: 0.99046E-02 mylbfgs> Energy and RMS force= -1037.069188 0.5440675028E-02 after 405 steps, step: 0.29333E-02 mylbfgs> Energy and RMS force= -1037.069229 0.5293256359E-02 after 406 steps, step: 0.14024E-02 mylbfgs> Energy and RMS force= -1037.069290 0.6431112994E-02 after 407 steps, step: 0.37725E-02 mylbfgs> Energy and RMS force= -1037.069309 0.1400033386E-01 after 408 steps, step: 0.77138E-02 mylbfgs> Energy and RMS force= -1037.069376 0.4896332450E-02 after 409 steps, step: 0.66193E-03 mylbfgs> Energy and RMS force= -1037.069403 0.3878193394E-02 after 410 steps, step: 0.18751E-02 mylbfgs> Energy and RMS force= -1037.069437 0.4801994714E-02 after 411 steps, step: 0.36187E-02 mylbfgs> Energy and RMS force= -1037.069489 0.5749530525E-02 after 412 steps, step: 0.53241E-02 mylbfgs> Energy and RMS force= -1037.069478 0.1715616655E-01 after 413 steps, step: 0.11739E-01 mylbfgs> Energy and RMS force= -1037.069576 0.4507919395E-02 after 414 steps, step: 0.21893E-02 mylbfgs> Energy and RMS force= -1037.069599 0.3830968373E-02 after 415 steps, step: 0.52232E-03 mylbfgs> Energy and RMS force= -1037.069643 0.5178603563E-02 after 416 steps, step: 0.19754E-02 mylbfgs> Energy and RMS force= -1037.069707 0.7321387008E-02 after 417 steps, step: 0.54472E-02 mylbfgs> Energy and RMS force= -1037.069772 0.1190874739E-01 after 418 steps, step: 0.14021E-01 mylbfgs> Energy and RMS force= -1037.069856 0.5554500849E-02 after 419 steps, step: 0.34359E-02 mylbfgs> Energy and RMS force= -1037.069910 0.5537578457E-02 after 420 steps, step: 0.46623E-02 mylbfgs> Energy and RMS force= -1037.069960 0.5929155410E-02 after 421 steps, step: 0.44319E-02 mylbfgs> Energy and RMS force= -1037.069989 0.1496510265E-01 after 422 steps, step: 0.99871E-02 mylbfgs> Energy and RMS force= -1037.070068 0.5033225632E-02 after 423 steps, step: 0.27069E-02 mylbfgs> Energy and RMS force= -1037.070100 0.4148636369E-02 after 424 steps, step: 0.13391E-02 mylbfgs> Energy and RMS force= -1037.070141 0.5204666374E-02 after 425 steps, step: 0.35473E-02 mylbfgs> Energy and RMS force= -1037.070202 0.5713771563E-02 after 426 steps, step: 0.49920E-02 mylbfgs> Energy and RMS force= -1037.070157 0.1962526841E-01 after 427 steps, step: 0.11889E-01 mylbfgs> Energy and RMS force= -1037.070277 0.3728752170E-02 after 428 steps, step: 0.21572E-02 mylbfgs> Energy and RMS force= -1037.070291 0.3118971396E-02 after 429 steps, step: 0.72143E-03 mylbfgs> Energy and RMS force= -1037.070324 0.4040563799E-02 after 430 steps, step: 0.29063E-02 mylbfgs> Energy and RMS force= -1037.070364 0.6016242006E-02 after 431 steps, step: 0.33069E-02 mylbfgs> Energy and RMS force= -1037.070406 0.5675860555E-02 after 432 steps, step: 0.63685E-02 mylbfgs> Energy and RMS force= -1037.070441 0.4390022379E-02 after 433 steps, step: 0.44176E-02 mylbfgs> Energy and RMS force= -1037.070476 0.4498436588E-02 after 434 steps, step: 0.30789E-02 mylbfgs> Energy and RMS force= -1037.070513 0.5476809646E-02 after 435 steps, step: 0.27407E-02 mylbfgs> Energy and RMS force= -1037.070549 0.7189830061E-02 after 436 steps, step: 0.62082E-02 mylbfgs> Energy and RMS force= -1037.070580 0.3786524972E-02 after 437 steps, step: 0.13654E-02 mylbfgs> Energy and RMS force= -1037.070597 0.3449224246E-02 after 438 steps, step: 0.48010E-03 mylbfgs> Energy and RMS force= -1037.070621 0.3918209364E-02 after 439 steps, step: 0.16491E-02 mylbfgs> Energy and RMS force= -1037.070640 0.1010944872E-01 after 440 steps, step: 0.54078E-02 mylbfgs> Energy and RMS force= -1037.070679 0.3939058732E-02 after 441 steps, step: 0.14696E-02 mylbfgs> Energy and RMS force= -1037.070698 0.2926161726E-02 after 442 steps, step: 0.20162E-02 mylbfgs> Energy and RMS force= -1037.070716 0.3268197175E-02 after 443 steps, step: 0.26023E-02 mylbfgs> Energy and RMS force= -1037.070741 0.4288444679E-02 after 444 steps, step: 0.33162E-02 mylbfgs> Energy and RMS force= -1037.070754 0.5866045981E-02 after 445 steps, step: 0.49622E-02 mylbfgs> Energy and RMS force= -1037.070771 0.2241663721E-02 after 446 steps, step: 0.14917E-02 mylbfgs> Energy and RMS force= -1037.070779 0.2297389843E-02 after 447 steps, step: 0.93018E-03 mylbfgs> Energy and RMS force= -1037.070792 0.3066383614E-02 after 448 steps, step: 0.68972E-03 mylbfgs> Energy and RMS force= -1037.070801 0.6817928353E-02 after 449 steps, step: 0.20371E-02 mylbfgs> Energy and RMS force= -1037.070820 0.2688199484E-02 after 450 steps, step: 0.14748E-02 mylbfgs> Energy and RMS force= -1037.070830 0.2311791645E-02 after 451 steps, step: 0.18359E-02 mylbfgs> Energy and RMS force= -1037.070842 0.2944201237E-02 after 452 steps, step: 0.21645E-02 mylbfgs> Energy and RMS force= -1037.070860 0.4011344742E-02 after 453 steps, step: 0.25257E-02 mylbfgs> Energy and RMS force= -1037.070872 0.5182075155E-02 after 454 steps, step: 0.32250E-02 mylbfgs> Energy and RMS force= -1037.070887 0.2170052351E-02 after 455 steps, step: 0.99837E-03 mylbfgs> Energy and RMS force= -1037.070895 0.2335299801E-02 after 456 steps, step: 0.87663E-03 mylbfgs> Energy and RMS force= -1037.070906 0.3009986501E-02 after 457 steps, step: 0.55406E-03 mylbfgs> Energy and RMS force= -1037.070922 0.6165278887E-02 after 458 steps, step: 0.27394E-02 mylbfgs> Energy and RMS force= -1037.070945 0.3470209528E-02 after 459 steps, step: 0.28820E-02 mylbfgs> Energy and RMS force= -1037.070964 0.3093169344E-02 after 460 steps, step: 0.35682E-02 mylbfgs> Energy and RMS force= -1037.070989 0.4358139315E-02 after 461 steps, step: 0.46973E-02 mylbfgs> Energy and RMS force= -1037.071013 0.7183267999E-02 after 462 steps, step: 0.54019E-02 mylbfgs> Energy and RMS force= -1037.071044 0.4620934732E-02 after 463 steps, step: 0.22171E-02 mylbfgs> Energy and RMS force= -1037.071081 0.3486038757E-02 after 464 steps, step: 0.20095E-02 mylbfgs> Energy and RMS force= -1037.071104 0.4231301055E-02 after 465 steps, step: 0.17925E-02 mylbfgs> Energy and RMS force= -1037.071125 0.5374276628E-02 after 466 steps, step: 0.34464E-02 mylbfgs> Energy and RMS force= -1037.071145 0.2999391812E-02 after 467 steps, step: 0.16263E-02 mylbfgs> Energy and RMS force= -1037.071161 0.2949271160E-02 after 468 steps, step: 0.30137E-02 mylbfgs> Energy and RMS force= -1037.071176 0.3587161650E-02 after 469 steps, step: 0.22192E-02 mylbfgs> Energy and RMS force= -1037.071199 0.5475265026E-02 after 470 steps, step: 0.46453E-02 mylbfgs> Energy and RMS force= -1037.071223 0.3666156764E-02 after 471 steps, step: 0.26254E-02 mylbfgs> Energy and RMS force= -1037.071247 0.3581137331E-02 after 472 steps, step: 0.14723E-02 mylbfgs> Energy and RMS force= -1037.071271 0.4928732429E-02 after 473 steps, step: 0.21955E-02 mylbfgs> Energy and RMS force= -1037.071297 0.4903964371E-02 after 474 steps, step: 0.39768E-02 mylbfgs> Energy and RMS force= -1037.071323 0.3820374919E-02 after 475 steps, step: 0.28137E-02 mylbfgs> Energy and RMS force= -1037.071356 0.5095018794E-02 after 476 steps, step: 0.67355E-02 mylbfgs> Energy and RMS force= -1037.071381 0.5077620407E-02 after 477 steps, step: 0.47263E-02 mylbfgs> Energy and RMS force= -1037.071408 0.4626058099E-02 after 478 steps, step: 0.19547E-02 mylbfgs> Energy and RMS force= -1037.071457 0.7190396216E-02 after 479 steps, step: 0.69734E-02 mylbfgs> Energy and RMS force= -1037.071490 0.6298500625E-02 after 480 steps, step: 0.57740E-02 mylbfgs> Energy and RMS force= -1037.071515 0.4368761187E-02 after 481 steps, step: 0.20335E-02 mylbfgs> Energy and RMS force= -1037.071557 0.3625811321E-02 after 482 steps, step: 0.34900E-02 mylbfgs> Energy and RMS force= -1037.071579 0.5317443575E-02 after 483 steps, step: 0.48831E-02 mylbfgs> Energy and RMS force= -1037.071610 0.4092323215E-02 after 484 steps, step: 0.49895E-02 mylbfgs> Energy and RMS force= -1037.071651 0.4561595571E-02 after 485 steps, step: 0.75047E-02 mylbfgs> Energy and RMS force= -1037.071675 0.8049567282E-02 after 486 steps, step: 0.83689E-02 mylbfgs> Energy and RMS force= -1037.071708 0.3943241443E-02 after 487 steps, step: 0.35685E-02 mylbfgs> Energy and RMS force= -1037.071732 0.3672884146E-02 after 488 steps, step: 0.21211E-02 mylbfgs> Energy and RMS force= -1037.071761 0.4462530731E-02 after 489 steps, step: 0.19293E-02 mylbfgs> Energy and RMS force= -1037.071795 0.7872498461E-02 after 490 steps, step: 0.60534E-02 mylbfgs> Energy and RMS force= -1037.071832 0.3952477467E-02 after 491 steps, step: 0.74184E-02 mylbfgs> Energy and RMS force= -1037.071853 0.3140333165E-02 after 492 steps, step: 0.42619E-02 mylbfgs> Energy and RMS force= -1037.071882 0.4587693107E-02 after 493 steps, step: 0.80822E-02 mylbfgs> Energy and RMS force= -1037.071902 0.6620284350E-02 after 494 steps, step: 0.57818E-02 mylbfgs> Energy and RMS force= -1037.071925 0.4130070475E-02 after 495 steps, step: 0.80495E-03 mylbfgs> Energy and RMS force= -1037.071956 0.3444270431E-02 after 496 steps, step: 0.15783E-02 mylbfgs> Energy and RMS force= -1037.071974 0.4152262533E-02 after 497 steps, step: 0.14147E-02 mylbfgs> Energy and RMS force= -1037.072013 0.6421700842E-02 after 498 steps, step: 0.62648E-02 mylbfgs> Energy and RMS force= -1037.072042 0.6132633491E-02 after 499 steps, step: 0.69667E-02 mylbfgs> Energy and RMS force= -1037.072064 0.3651559953E-02 after 500 steps, step: 0.10161E-02 mylbfgs> Energy and RMS force= -1037.072089 0.3646282760E-02 after 501 steps, step: 0.25670E-02 mylbfgs> Energy and RMS force= -1037.072110 0.4296972772E-02 after 502 steps, step: 0.24580E-02 mylbfgs> Energy and RMS force= -1037.072126 0.8623288577E-02 after 503 steps, step: 0.51465E-02 mylbfgs> Energy and RMS force= -1037.072156 0.2857781955E-02 after 504 steps, step: 0.10153E-02 mylbfgs> Energy and RMS force= -1037.072164 0.2455133124E-02 after 505 steps, step: 0.61134E-03 mylbfgs> Energy and RMS force= -1037.072180 0.3293663470E-02 after 506 steps, step: 0.12759E-02 mylbfgs> Energy and RMS force= -1037.072200 0.5040375344E-02 after 507 steps, step: 0.40070E-02 mylbfgs> Energy and RMS force= -1037.072223 0.4068381610E-02 after 508 steps, step: 0.51007E-02 mylbfgs> Energy and RMS force= -1037.072241 0.2719294456E-02 after 509 steps, step: 0.25569E-02 mylbfgs> Energy and RMS force= -1037.072257 0.3674787470E-02 after 510 steps, step: 0.38283E-02 mylbfgs> Energy and RMS force= -1037.072268 0.3564310811E-02 after 511 steps, step: 0.11592E-02 mylbfgs> Energy and RMS force= -1037.072286 0.3574404862E-02 after 512 steps, step: 0.11277E-02 mylbfgs> Energy and RMS force= -1037.072314 0.5018796584E-02 after 513 steps, step: 0.41455E-02 mylbfgs> Energy and RMS force= -1037.072327 0.6122458982E-02 after 514 steps, step: 0.50295E-02 mylbfgs> Energy and RMS force= -1037.072345 0.2851196162E-02 after 515 steps, step: 0.94344E-03 mylbfgs> Energy and RMS force= -1037.072358 0.2558287811E-02 after 516 steps, step: 0.18937E-02 mylbfgs> Energy and RMS force= -1037.072372 0.3039306059E-02 after 517 steps, step: 0.24561E-02 mylbfgs> Energy and RMS force= -1037.072388 0.5532856492E-02 after 518 steps, step: 0.40404E-02 mylbfgs> Energy and RMS force= -1037.072405 0.2538607031E-02 after 519 steps, step: 0.33975E-02 mylbfgs> Energy and RMS force= -1037.072415 0.2114096374E-02 after 520 steps, step: 0.11116E-02 mylbfgs> Energy and RMS force= -1037.072430 0.3048947266E-02 after 521 steps, step: 0.13638E-02 mylbfgs> Energy and RMS force= -1037.072436 0.5706287756E-02 after 522 steps, step: 0.19448E-02 mylbfgs> Energy and RMS force= -1037.072448 0.2666760570E-02 after 523 steps, step: 0.39955E-03 mylbfgs> Energy and RMS force= -1037.072459 0.2143617860E-02 after 524 steps, step: 0.18102E-02 mylbfgs> Energy and RMS force= -1037.072467 0.2791798579E-02 after 525 steps, step: 0.15787E-02 mylbfgs> Energy and RMS force= -1037.072485 0.3148141766E-02 after 526 steps, step: 0.32508E-02 mylbfgs> Energy and RMS force= -1037.072487 0.9648843841E-02 after 527 steps, step: 0.41069E-02 mylbfgs> Energy and RMS force= -1037.072519 0.2755126122E-02 after 528 steps, step: 0.27619E-02 mylbfgs> Energy and RMS force= -1037.072528 0.1753313874E-02 after 529 steps, step: 0.58132E-03 mylbfgs> Energy and RMS force= -1037.072541 0.2585721855E-02 after 530 steps, step: 0.14706E-02 mylbfgs> Energy and RMS force= -1037.072554 0.3993051097E-02 after 531 steps, step: 0.29351E-02 mylbfgs> Energy and RMS force= -1037.072573 0.2941761286E-02 after 532 steps, step: 0.33185E-02 mylbfgs> Energy and RMS force= -1037.072588 0.2399925018E-02 after 533 steps, step: 0.21230E-02 mylbfgs> Energy and RMS force= -1037.072601 0.4272215215E-02 after 534 steps, step: 0.31767E-02 mylbfgs> Energy and RMS force= -1037.072611 0.2627264913E-02 after 535 steps, step: 0.71118E-03 mylbfgs> Energy and RMS force= -1037.072619 0.2460608071E-02 after 536 steps, step: 0.42141E-03 mylbfgs> Energy and RMS force= -1037.072635 0.3089289895E-02 after 537 steps, step: 0.20391E-02 mylbfgs> Energy and RMS force= -1037.072645 0.5361563496E-02 after 538 steps, step: 0.33613E-02 mylbfgs> Energy and RMS force= -1037.072659 0.3069445624E-02 after 539 steps, step: 0.20908E-02 mylbfgs> Energy and RMS force= -1037.072673 0.2270580221E-02 after 540 steps, step: 0.28023E-02 mylbfgs> Energy and RMS force= -1037.072682 0.2476636424E-02 after 541 steps, step: 0.20117E-02 mylbfgs> Energy and RMS force= -1037.072694 0.4534837257E-02 after 542 steps, step: 0.28347E-02 mylbfgs> Energy and RMS force= -1037.072709 0.2764121668E-02 after 543 steps, step: 0.19061E-02 mylbfgs> Energy and RMS force= -1037.072723 0.2576245191E-02 after 544 steps, step: 0.12219E-02 mylbfgs> Energy and RMS force= -1037.072741 0.4002554910E-02 after 545 steps, step: 0.23752E-02 mylbfgs> Energy and RMS force= -1037.072754 0.4702947982E-02 after 546 steps, step: 0.34771E-02 mylbfgs> Energy and RMS force= -1037.072768 0.2937456444E-02 after 547 steps, step: 0.17555E-02 mylbfgs> Energy and RMS force= -1037.072788 0.2680627502E-02 after 548 steps, step: 0.42759E-02 mylbfgs> Energy and RMS force= -1037.072799 0.3118529540E-02 after 549 steps, step: 0.27030E-02 mylbfgs> Energy and RMS force= -1037.072818 0.3125854324E-02 after 550 steps, step: 0.54255E-02 mylbfgs> Energy and RMS force= -1037.072833 0.3903021863E-02 after 551 steps, step: 0.20810E-02 mylbfgs> Energy and RMS force= -1037.072848 0.3155420661E-02 after 552 steps, step: 0.12124E-02 mylbfgs> Energy and RMS force= -1037.072868 0.3217986434E-02 after 553 steps, step: 0.19085E-02 mylbfgs> Energy and RMS force= -1037.072885 0.4694581941E-02 after 554 steps, step: 0.29397E-02 mylbfgs> Energy and RMS force= -1037.072906 0.3531960982E-02 after 555 steps, step: 0.37281E-02 mylbfgs> Energy and RMS force= -1037.072936 0.3485566525E-02 after 556 steps, step: 0.69543E-02 mylbfgs> Energy and RMS force= -1037.072948 0.6664311129E-02 after 557 steps, step: 0.48493E-02 mylbfgs> Energy and RMS force= -1037.072967 0.3109634969E-02 after 558 steps, step: 0.14694E-02 mylbfgs> Energy and RMS force= -1037.072980 0.2476068120E-02 after 559 steps, step: 0.11868E-02 mylbfgs> Energy and RMS force= -1037.072991 0.2841677274E-02 after 560 steps, step: 0.15507E-02 mylbfgs> Energy and RMS force= -1037.073010 0.3266490432E-02 after 561 steps, step: 0.41101E-02 mylbfgs> Energy and RMS force= -1037.073007 0.8516400595E-02 after 562 steps, step: 0.71480E-02 mylbfgs> Energy and RMS force= -1037.073034 0.2223205333E-02 after 563 steps, step: 0.12358E-02 mylbfgs> Energy and RMS force= -1037.073040 0.1967865423E-02 after 564 steps, step: 0.21234E-03 mylbfgs> Energy and RMS force= -1037.073054 0.2706101174E-02 after 565 steps, step: 0.14156E-02 mylbfgs> Energy and RMS force= -1037.073067 0.4978316689E-02 after 566 steps, step: 0.28302E-02 mylbfgs> Energy and RMS force= -1037.073084 0.2848033596E-02 after 567 steps, step: 0.28406E-02 mylbfgs> Energy and RMS force= -1037.073097 0.2365933962E-02 after 568 steps, step: 0.20920E-02 mylbfgs> Energy and RMS force= -1037.073115 0.3664834720E-02 after 569 steps, step: 0.37953E-02 mylbfgs> Energy and RMS force= -1037.073132 0.4797532920E-02 after 570 steps, step: 0.40711E-02 mylbfgs> Energy and RMS force= -1037.073150 0.3344059887E-02 after 571 steps, step: 0.29581E-02 mylbfgs> Energy and RMS force= -1037.073169 0.3088544730E-02 after 572 steps, step: 0.42254E-02 mylbfgs> Energy and RMS force= -1037.073181 0.3500177574E-02 after 573 steps, step: 0.14622E-02 mylbfgs> Energy and RMS force= -1037.073194 0.3395988441E-02 after 574 steps, step: 0.14296E-02 mylbfgs> Energy and RMS force= -1037.073211 0.8168726080E-02 after 575 steps, step: 0.72277E-02 mylbfgs> Energy and RMS force= -1037.073237 0.3026521369E-02 after 576 steps, step: 0.18590E-02 mylbfgs> Energy and RMS force= -1037.073243 0.2104551323E-02 after 577 steps, step: 0.38835E-03 mylbfgs> Energy and RMS force= -1037.073256 0.1934586215E-02 after 578 steps, step: 0.16110E-02 mylbfgs> Energy and RMS force= -1037.073266 0.5303300039E-02 after 579 steps, step: 0.40491E-02 mylbfgs> Energy and RMS force= -1037.073278 0.2474476926E-02 after 580 steps, step: 0.21566E-02 mylbfgs> Energy and RMS force= -1037.073286 0.1952225112E-02 after 581 steps, step: 0.15410E-02 mylbfgs> Energy and RMS force= -1037.073294 0.2361171647E-02 after 582 steps, step: 0.20979E-02 mylbfgs> Energy and RMS force= -1037.073307 0.3582927838E-02 after 583 steps, step: 0.33674E-02 mylbfgs> Energy and RMS force= -1037.073318 0.4026947484E-02 after 584 steps, step: 0.44619E-02 mylbfgs> Energy and RMS force= -1037.073330 0.2094931115E-02 after 585 steps, step: 0.30685E-03 mylbfgs> Energy and RMS force= -1037.073340 0.2427802234E-02 after 586 steps, step: 0.13134E-02 mylbfgs> Energy and RMS force= -1037.073351 0.3080239273E-02 after 587 steps, step: 0.11896E-02 mylbfgs> Energy and RMS force= -1037.073371 0.6337749356E-02 after 588 steps, step: 0.49391E-02 mylbfgs> Energy and RMS force= -1037.073396 0.3482391090E-02 after 589 steps, step: 0.39267E-02 mylbfgs> Energy and RMS force= -1037.073410 0.2687110500E-02 after 590 steps, step: 0.34806E-02 mylbfgs> Energy and RMS force= -1037.073428 0.3412558667E-02 after 591 steps, step: 0.48282E-02 mylbfgs> Energy and RMS force= -1037.073438 0.4911527529E-02 after 592 steps, step: 0.39825E-02 mylbfgs> Energy and RMS force= -1037.073450 0.2964642909E-02 after 593 steps, step: 0.13615E-02 mylbfgs> Energy and RMS force= -1037.073467 0.2661134640E-02 after 594 steps, step: 0.16234E-02 mylbfgs> Energy and RMS force= -1037.073478 0.3151046367E-02 after 595 steps, step: 0.21001E-02 mylbfgs> Energy and RMS force= -1037.073501 0.7301124636E-02 after 596 steps, step: 0.74362E-02 mylbfgs> Energy and RMS force= -1037.073528 0.3562347201E-02 after 597 steps, step: 0.44580E-02 mylbfgs> Energy and RMS force= -1037.073540 0.2489326485E-02 after 598 steps, step: 0.21692E-02 mylbfgs> Energy and RMS force= -1037.073557 0.2780549763E-02 after 599 steps, step: 0.20599E-02 mylbfgs> Energy and RMS force= -1037.073570 0.4544912828E-02 after 600 steps, step: 0.41711E-02 mylbfgs> Energy and RMS force= -1037.073586 0.3203783390E-02 after 601 steps, step: 0.40604E-02 mylbfgs> Energy and RMS force= -1037.073606 0.2673615077E-02 after 602 steps, step: 0.37902E-02 mylbfgs> Energy and RMS force= -1037.073616 0.4493038180E-02 after 603 steps, step: 0.33640E-02 mylbfgs> Energy and RMS force= -1037.073627 0.2784321635E-02 after 604 steps, step: 0.14918E-02 mylbfgs> Energy and RMS force= -1037.073642 0.2500076777E-02 after 605 steps, step: 0.14207E-02 mylbfgs> Energy and RMS force= -1037.073655 0.2890091148E-02 after 606 steps, step: 0.28296E-02 mylbfgs> Energy and RMS force= -1037.073671 0.5686496965E-02 after 607 steps, step: 0.57363E-02 mylbfgs> Energy and RMS force= -1037.073691 0.2894561355E-02 after 608 steps, step: 0.35665E-02 mylbfgs> Energy and RMS force= -1037.073703 0.2393542533E-02 after 609 steps, step: 0.20368E-02 mylbfgs> Energy and RMS force= -1037.073721 0.3319214674E-02 after 610 steps, step: 0.28781E-02 mylbfgs> Energy and RMS force= -1037.073734 0.5523434152E-02 after 611 steps, step: 0.41765E-02 mylbfgs> Energy and RMS force= -1037.073750 0.3247885311E-02 after 612 steps, step: 0.20535E-02 mylbfgs> Energy and RMS force= -1037.073771 0.2589474265E-02 after 613 steps, step: 0.36953E-02 mylbfgs> Energy and RMS force= -1037.073783 0.2852285491E-02 after 614 steps, step: 0.29789E-02 mylbfgs> Energy and RMS force= -1037.073794 0.7733526976E-02 after 615 steps, step: 0.81173E-02 mylbfgs> Energy and RMS force= -1037.073818 0.2577804565E-02 after 616 steps, step: 0.14645E-02 mylbfgs> Energy and RMS force= -1037.073827 0.2178870978E-02 after 617 steps, step: 0.28535E-03 mylbfgs> Energy and RMS force= -1037.073841 0.2967108119E-02 after 618 steps, step: 0.16654E-02 mylbfgs> Energy and RMS force= -1037.073856 0.6438376260E-02 after 619 steps, step: 0.43343E-02 mylbfgs> Energy and RMS force= -1037.073877 0.3771592785E-02 after 620 steps, step: 0.28784E-02 mylbfgs> Energy and RMS force= -1037.073903 0.2830764699E-02 after 621 steps, step: 0.51703E-02 mylbfgs> Energy and RMS force= -1037.073919 0.3160617608E-02 after 622 steps, step: 0.40340E-02 mylbfgs> Energy and RMS force= -1037.073925 0.8079283954E-02 after 623 steps, step: 0.69023E-02 mylbfgs> Energy and RMS force= -1037.073948 0.2495108095E-02 after 624 steps, step: 0.45166E-03 mylbfgs> Energy and RMS force= -1037.073955 0.1981352402E-02 after 625 steps, step: 0.50738E-03 mylbfgs> Energy and RMS force= -1037.073966 0.2669131142E-02 after 626 steps, step: 0.16370E-02 mylbfgs> Energy and RMS force= -1037.073984 0.3278705247E-02 after 627 steps, step: 0.34945E-02 mylbfgs> Energy and RMS force= -1037.073980 0.1050692012E-01 after 628 steps, step: 0.95751E-02 mylbfgs> Energy and RMS force= -1037.074018 0.2714508408E-02 after 629 steps, step: 0.71786E-03 mylbfgs> Energy and RMS force= -1037.074027 0.2126019974E-02 after 630 steps, step: 0.94258E-03 mylbfgs> Energy and RMS force= -1037.074042 0.2900804305E-02 after 631 steps, step: 0.29959E-02 mylbfgs> Energy and RMS force= -1037.074063 0.3864146817E-02 after 632 steps, step: 0.41660E-02 mylbfgs> Energy and RMS force= -1037.074074 0.7821394641E-02 after 633 steps, step: 0.95869E-02 mylbfgs> Energy and RMS force= -1037.074101 0.2604397419E-02 after 634 steps, step: 0.11874E-02 mylbfgs> Energy and RMS force= -1037.074111 0.2248671109E-02 after 635 steps, step: 0.13220E-02 mylbfgs> Energy and RMS force= -1037.074122 0.2674455000E-02 after 636 steps, step: 0.26425E-02 mylbfgs> Energy and RMS force= -1037.074140 0.3869938910E-02 after 637 steps, step: 0.50669E-02 mylbfgs> Energy and RMS force= -1037.074157 0.4240501226E-02 after 638 steps, step: 0.85671E-02 mylbfgs> Energy and RMS force= -1037.074172 0.2443427626E-02 after 639 steps, step: 0.18059E-02 mylbfgs> Energy and RMS force= -1037.074189 0.3016962265E-02 after 640 steps, step: 0.29366E-02 mylbfgs> Energy and RMS force= -1037.074204 0.3683316386E-02 after 641 steps, step: 0.27842E-02 mylbfgs> Energy and RMS force= -1037.074227 0.6380322741E-02 after 642 steps, step: 0.75914E-02 mylbfgs> Energy and RMS force= -1037.074251 0.3193604961E-02 after 643 steps, step: 0.25619E-02 mylbfgs> Energy and RMS force= -1037.074263 0.2704770632E-02 after 644 steps, step: 0.18391E-02 mylbfgs> Energy and RMS force= -1037.074280 0.3335317725E-02 after 645 steps, step: 0.30799E-02 mylbfgs> Energy and RMS force= -1037.074301 0.5576394347E-02 after 646 steps, step: 0.60356E-02 mylbfgs> Energy and RMS force= -1037.074326 0.3866710681E-02 after 647 steps, step: 0.60901E-02 mylbfgs> Energy and RMS force= -1037.074352 0.2971618016E-02 after 648 steps, step: 0.67557E-02 mylbfgs> Energy and RMS force= -1037.074369 0.4016034241E-02 after 649 steps, step: 0.47687E-02 mylbfgs> Energy and RMS force= -1037.074385 0.3224667628E-02 after 650 steps, step: 0.27816E-02 mylbfgs> Energy and RMS force= -1037.074404 0.2765731680E-02 after 651 steps, step: 0.26735E-02 mylbfgs> Energy and RMS force= -1037.074420 0.3838600807E-02 after 652 steps, step: 0.30579E-02 mylbfgs> Energy and RMS force= -1037.074434 0.3062412402E-02 after 653 steps, step: 0.30227E-02 mylbfgs> Energy and RMS force= -1037.074450 0.2894522291E-02 after 654 steps, step: 0.33720E-02 mylbfgs> Energy and RMS force= -1037.074473 0.4219138788E-02 after 655 steps, step: 0.61251E-02 mylbfgs> Energy and RMS force= -1037.074498 0.4680997858E-02 after 656 steps, step: 0.76006E-02 mylbfgs> Energy and RMS force= -1037.074522 0.3764188452E-02 after 657 steps, step: 0.38803E-02 mylbfgs> Energy and RMS force= -1037.074558 0.4266714072E-02 after 658 steps, step: 0.75800E-02 mylbfgs> Energy and RMS force= -1037.074575 0.5247526205E-02 after 659 steps, step: 0.50212E-02 mylbfgs> Energy and RMS force= -1037.074592 0.3502113367E-02 after 660 steps, step: 0.16789E-02 mylbfgs> Energy and RMS force= -1037.074620 0.3377880745E-02 after 661 steps, step: 0.55760E-02 mylbfgs> Energy and RMS force= -1037.074637 0.3908659471E-02 after 662 steps, step: 0.43601E-02 mylbfgs> Energy and RMS force= -1037.074671 0.4456532899E-02 after 663 steps, step: 0.10929E-01 mylbfgs> Energy and RMS force= -1037.074699 0.5373479367E-02 after 664 steps, step: 0.72912E-02 mylbfgs> Energy and RMS force= -1037.074730 0.4428875708E-02 after 665 steps, step: 0.40030E-02 mylbfgs> Energy and RMS force= -1037.074775 0.4838072443E-02 after 666 steps, step: 0.89308E-02 mylbfgs> Energy and RMS force= -1037.074797 0.6782321728E-02 after 667 steps, step: 0.86504E-02 mylbfgs> Energy and RMS force= -1037.074821 0.3855819247E-02 after 668 steps, step: 0.30003E-02 mylbfgs> Energy and RMS force= -1037.074850 0.3502629220E-02 after 669 steps, step: 0.82539E-02 mylbfgs> Energy and RMS force= -1037.074870 0.3999799724E-02 after 670 steps, step: 0.53355E-02 mylbfgs> Energy and RMS force= -1037.074913 0.7049907392E-02 after 671 steps, step: 0.13790E-01 mylbfgs> Energy and RMS force= -1037.074947 0.5440747889E-02 after 672 steps, step: 0.13244E-01 mylbfgs> Energy and RMS force= -1037.074971 0.3007584251E-02 after 673 steps, step: 0.36985E-02 mylbfgs> Energy and RMS force= -1037.074996 0.3362657251E-02 after 674 steps, step: 0.22633E-02 mylbfgs> Energy and RMS force= -1037.075017 0.4218154316E-02 after 675 steps, step: 0.36801E-02 mylbfgs> Energy and RMS force= -1037.075050 0.4503518364E-02 after 676 steps, step: 0.96978E-02 mylbfgs> Energy and RMS force= -1037.075074 0.3870698989E-02 after 677 steps, step: 0.96195E-02 mylbfgs> Energy and RMS force= -1037.075094 0.3471139658E-02 after 678 steps, step: 0.71614E-02 mylbfgs> Energy and RMS force= -1037.075119 0.4013024072E-02 after 679 steps, step: 0.75244E-02 mylbfgs> Energy and RMS force= -1037.075145 0.6278816059E-02 after 680 steps, step: 0.98394E-02 mylbfgs> Energy and RMS force= -1037.075174 0.3724541787E-02 after 681 steps, step: 0.32226E-02 mylbfgs> Energy and RMS force= -1037.075205 0.3443086864E-02 after 682 steps, step: 0.48079E-02 mylbfgs> Energy and RMS force= -1037.075228 0.4101974410E-02 after 683 steps, step: 0.39443E-02 mylbfgs> Energy and RMS force= -1037.075255 0.6073190694E-02 after 684 steps, step: 0.98527E-02 mylbfgs> Energy and RMS force= -1037.075284 0.3292954233E-02 after 685 steps, step: 0.30934E-02 mylbfgs> Energy and RMS force= -1037.075305 0.3428233153E-02 after 686 steps, step: 0.65369E-02 mylbfgs> Energy and RMS force= -1037.075329 0.3903464018E-02 after 687 steps, step: 0.61050E-02 mylbfgs> Energy and RMS force= -1037.075338 0.8971198863E-02 after 688 steps, step: 0.10492E-01 mylbfgs> Energy and RMS force= -1037.075370 0.3109978954E-02 after 689 steps, step: 0.22979E-02 mylbfgs> Energy and RMS force= -1037.075384 0.2698396395E-02 after 690 steps, step: 0.19090E-02 mylbfgs> Energy and RMS force= -1037.075405 0.3699658901E-02 after 691 steps, step: 0.36444E-02 mylbfgs> Energy and RMS force= -1037.075436 0.4211706430E-02 after 692 steps, step: 0.62900E-02 mylbfgs> Energy and RMS force= -1037.075397 0.1638076978E-01 after 693 steps, step: 0.18028E-01 mylbfgs> Energy and RMS force= -1037.075485 0.3425445215E-02 after 694 steps, step: 0.25190E-02 mylbfgs> Energy and RMS force= -1037.075498 0.2606425480E-02 after 695 steps, step: 0.91108E-03 mylbfgs> Energy and RMS force= -1037.075529 0.3956929810E-02 after 696 steps, step: 0.85299E-02 mylbfgs> Energy and RMS force= -1037.075565 0.4970329371E-02 after 697 steps, step: 0.81960E-02 mylbfgs> Energy and RMS force= -1037.075588 0.1350566588E-01 after 698 steps, step: 0.28804E-01 mylbfgs> Energy and RMS force= -1037.075667 0.4472524517E-02 after 699 steps, step: 0.43051E-02 mylbfgs> Energy and RMS force= -1037.075697 0.3392572220E-02 after 700 steps, step: 0.22812E-02 mylbfgs> Energy and RMS force= -1037.075731 0.4171205072E-02 after 701 steps, step: 0.70733E-02 mylbfgs> Energy and RMS force= -1037.075764 0.6516386418E-02 after 702 steps, step: 0.91642E-02 mylbfgs> Energy and RMS force= -1037.075803 0.3875835559E-02 after 703 steps, step: 0.11945E-01 mylbfgs> Energy and RMS force= -1037.075833 0.3253791262E-02 after 704 steps, step: 0.87938E-02 mylbfgs> Energy and RMS force= -1037.075864 0.5203964958E-02 after 705 steps, step: 0.82866E-02 mylbfgs> Energy and RMS force= -1037.075893 0.5079544272E-02 after 706 steps, step: 0.66281E-02 mylbfgs> Energy and RMS force= -1037.075927 0.4245185108E-02 after 707 steps, step: 0.66513E-02 mylbfgs> Energy and RMS force= -1037.075976 0.5814272284E-02 after 708 steps, step: 0.12521E-01 mylbfgs> Energy and RMS force= -1037.076007 0.5979674096E-02 after 709 steps, step: 0.97261E-02 mylbfgs> Energy and RMS force= -1037.076034 0.4393460331E-02 after 710 steps, step: 0.32694E-02 mylbfgs> Energy and RMS force= -1037.076082 0.3945127375E-02 after 711 steps, step: 0.10233E-01 mylbfgs> Energy and RMS force= -1037.076109 0.5391675197E-02 after 712 steps, step: 0.76718E-02 mylbfgs> Energy and RMS force= -1037.076151 0.5133625843E-02 after 713 steps, step: 0.98883E-02 mylbfgs> Energy and RMS force= -1037.076197 0.1065641733E-01 after 714 steps, step: 0.21206E-01 mylbfgs> Energy and RMS force= -1037.076257 0.4289249782E-02 after 715 steps, step: 0.71424E-02 mylbfgs> Energy and RMS force= -1037.076288 0.3981980488E-02 after 716 steps, step: 0.28779E-02 mylbfgs> Energy and RMS force= -1037.076337 0.4993493655E-02 after 717 steps, step: 0.81998E-02 mylbfgs> Energy and RMS force= -1037.076355 0.1230863569E-01 after 718 steps, step: 0.16053E-01 mylbfgs> Energy and RMS force= -1037.076412 0.4938144025E-02 after 719 steps, step: 0.27550E-02 mylbfgs> Energy and RMS force= -1037.076446 0.3540991433E-02 after 720 steps, step: 0.11707E-01 mylbfgs> Energy and RMS force= -1037.076482 0.4810831784E-02 after 721 steps, step: 0.10692E-01 mylbfgs> Energy and RMS force= -1037.076535 0.5026077318E-02 after 722 steps, step: 0.18056E-01 mylbfgs> Energy and RMS force= -1037.076506 0.1867882992E-01 after 723 steps, step: 0.23930E-01 mylbfgs> Energy and RMS force= -1037.076630 0.4554190838E-02 after 724 steps, step: 0.19111E-02 mylbfgs> Energy and RMS force= -1037.076657 0.3319634617E-02 after 725 steps, step: 0.17329E-02 mylbfgs> Energy and RMS force= -1037.076711 0.4983806614E-02 after 726 steps, step: 0.59080E-02 mylbfgs> Energy and RMS force= -1037.076767 0.6881081881E-02 after 727 steps, step: 0.16648E-01 mylbfgs> Energy and RMS force= -1037.076834 0.6654381956E-02 after 728 steps, step: 0.25752E-01 mylbfgs> Energy and RMS force= -1037.076894 0.4723583278E-02 after 729 steps, step: 0.84196E-02 mylbfgs> Energy and RMS force= -1037.076960 0.5909216659E-02 after 730 steps, step: 0.16822E-01 mylbfgs> Energy and RMS force= -1037.077013 0.7749446129E-02 after 731 steps, step: 0.13796E-01 mylbfgs> Energy and RMS force= -1037.077076 0.5013372129E-02 after 732 steps, step: 0.12756E-01 mylbfgs> Energy and RMS force= -1037.077129 0.4870973277E-02 after 733 steps, step: 0.13022E-01 mylbfgs> Energy and RMS force= -1037.077188 0.6956005466E-02 after 734 steps, step: 0.16028E-01 mylbfgs> Energy and RMS force= -1037.077252 0.7136630054E-02 after 735 steps, step: 0.11521E-01 mylbfgs> Energy and RMS force= -1037.077324 0.5814133108E-02 after 736 steps, step: 0.18910E-01 mylbfgs> Energy and RMS force= -1037.077375 0.7581897801E-02 after 737 steps, step: 0.24965E-01 mylbfgs> Energy and RMS force= -1037.077418 0.5391931243E-02 after 738 steps, step: 0.18097E-02 mylbfgs> Energy and RMS force= -1037.077481 0.5928605049E-02 after 739 steps, step: 0.11827E-01 mylbfgs> Energy and RMS force= -1037.077564 0.7151768838E-02 after 740 steps, step: 0.18945E-01 mylbfgs> Energy and RMS force= -1037.077609 0.1572041612E-01 after 741 steps, step: 0.42096E-01 mylbfgs> Energy and RMS force= -1037.077716 0.6314728018E-02 after 742 steps, step: 0.15777E-01 mylbfgs> Energy and RMS force= -1037.077774 0.5261529926E-02 after 743 steps, step: 0.42491E-02 mylbfgs> Energy and RMS force= -1037.077846 0.6792515853E-02 after 744 steps, step: 0.20826E-01 mylbfgs> Energy and RMS force= -1037.077948 0.7779804557E-02 after 745 steps, step: 0.13235E-01 mylbfgs> Energy and RMS force= -1037.077963 0.1975704629E-01 after 746 steps, step: 0.52019E-01 mylbfgs> Energy and RMS force= -1037.078124 0.5727238988E-02 after 747 steps, step: 0.34996E-02 mylbfgs> Energy and RMS force= -1037.078173 0.5026565721E-02 after 748 steps, step: 0.12297E-01 mylbfgs> Energy and RMS force= -1037.078261 0.7028245016E-02 after 749 steps, step: 0.20670E-01 mylbfgs> Energy and RMS force= -1037.078376 0.8760054891E-02 after 750 steps, step: 0.18126E-01 mylbfgs> Energy and RMS force= -1037.078457 0.1027033973E-01 after 751 steps, step: 0.44688E-01 mylbfgs> Energy and RMS force= -1037.078538 0.4920405662E-02 after 752 steps, step: 0.22986E-01 mylbfgs> Energy and RMS force= -1037.078591 0.5511082831E-02 after 753 steps, step: 0.27610E-02 mylbfgs> Energy and RMS force= -1037.078656 0.6799478487E-02 after 754 steps, step: 0.15442E-01 mylbfgs> Energy and RMS force= -1037.078705 0.1423305949E-01 after 755 steps, step: 0.40982E-01 mylbfgs> Energy and RMS force= -1037.078805 0.5218340100E-02 after 756 steps, step: 0.86132E-02 mylbfgs> Energy and RMS force= -1037.078853 0.5057053769E-02 after 757 steps, step: 0.79945E-02 mylbfgs> Energy and RMS force= -1037.078916 0.6409878529E-02 after 758 steps, step: 0.11767E-01 mylbfgs> Energy and RMS force= -1037.079033 0.8379555457E-02 after 759 steps, step: 0.35745E-01 mylbfgs> Energy and RMS force= -1037.079018 0.2151871550E-01 after 760 steps, step: 0.63250E-01 mylbfgs> Energy and RMS force= -1037.079212 0.5661412774E-02 after 761 steps, step: 0.15266E-01 mylbfgs> Energy and RMS force= -1037.079258 0.4989151113E-02 after 762 steps, step: 0.38109E-02 mylbfgs> Energy and RMS force= -1037.079347 0.6833633209E-02 after 763 steps, step: 0.80983E-02 mylbfgs> Energy and RMS force= -1037.079464 0.1002840361E-01 after 764 steps, step: 0.32316E-01 mylbfgs> Energy and RMS force= -1037.079587 0.9815801249E-02 after 765 steps, step: 0.38331E-01 mylbfgs> Energy and RMS force= -1037.079694 0.6381661446E-02 after 766 steps, step: 0.93434E-02 mylbfgs> Energy and RMS force= -1037.079805 0.7651041852E-02 after 767 steps, step: 0.33428E-01 mylbfgs> Energy and RMS force= -1037.079900 0.8583278720E-02 after 768 steps, step: 0.16964E-01 mylbfgs> Energy and RMS force= -1037.080004 0.1229262421E-01 after 769 steps, step: 0.49888E-01 mylbfgs> Energy and RMS force= -1037.080106 0.6151533342E-02 after 770 steps, step: 0.30206E-01 mylbfgs> Energy and RMS force= -1037.080163 0.6555702550E-02 after 771 steps, step: 0.11020E-01 mylbfgs> Energy and RMS force= -1037.080261 0.7653132164E-02 after 772 steps, step: 0.33304E-01 mylbfgs> Energy and RMS force= -1037.080322 0.1620245677E-01 after 773 steps, step: 0.27454E-01 mylbfgs> Energy and RMS force= -1037.080443 0.6140947189E-02 after 774 steps, step: 0.12062E-01 mylbfgs> Energy and RMS force= -1037.080499 0.5255092859E-02 after 775 steps, step: 0.28727E-01 mylbfgs> Energy and RMS force= -1037.080572 0.7284732740E-02 after 776 steps, step: 0.12156E-01 mylbfgs> Energy and RMS force= -1037.080692 0.1018040212E-01 after 777 steps, step: 0.43785E-01 mylbfgs> Energy and RMS force= -1037.080773 0.1371350050E-01 after 778 steps, step: 0.22225E-01 mylbfgs> Energy and RMS force= -1037.080874 0.5633192269E-02 after 779 steps, step: 0.14514E-01 mylbfgs> Energy and RMS force= -1037.080929 0.5503178756E-02 after 780 steps, step: 0.28814E-02 mylbfgs> Energy and RMS force= -1037.080987 0.6644691071E-02 after 781 steps, step: 0.43742E-02 mylbfgs> Energy and RMS force= -1037.081100 0.9602419580E-02 after 782 steps, step: 0.18975E-01 mylbfgs> Energy and RMS force= -1037.081150 0.1312095795E-01 after 783 steps, step: 0.33180E-01 mylbfgs> Energy and RMS force= -1037.081240 0.4990522055E-02 after 784 steps, step: 0.92933E-02 mylbfgs> Energy and RMS force= -1037.081282 0.4895060529E-02 after 785 steps, step: 0.75734E-02 mylbfgs> Energy and RMS force= -1037.081347 0.6575868543E-02 after 786 steps, step: 0.27192E-01 mylbfgs> Energy and RMS force= -1037.081460 0.9417971606E-02 after 787 steps, step: 0.33407E-01 mylbfgs> Energy and RMS force= -1037.081550 0.9933498021E-02 after 788 steps, step: 0.34854E-01 mylbfgs> Energy and RMS force= -1037.081637 0.5517711312E-02 after 789 steps, step: 0.10365E-01 mylbfgs> Energy and RMS force= -1037.081718 0.6426360848E-02 after 790 steps, step: 0.99182E-02 mylbfgs> Energy and RMS force= -1037.081797 0.7940278926E-02 after 791 steps, step: 0.12192E-01 mylbfgs> Energy and RMS force= -1037.081871 0.1133109840E-01 after 792 steps, step: 0.34399E-01 mylbfgs> Energy and RMS force= -1037.081949 0.4773437675E-02 after 793 steps, step: 0.69124E-02 mylbfgs> Energy and RMS force= -1037.081986 0.4831920984E-02 after 794 steps, step: 0.13311E-01 mylbfgs> Energy and RMS force= -1037.082042 0.5660837040E-02 after 795 steps, step: 0.62747E-02 mylbfgs> Energy and RMS force= -1037.082095 0.1427982056E-01 after 796 steps, step: 0.22308E-01 mylbfgs> Energy and RMS force= -1037.082194 0.5860772963E-02 after 797 steps, step: 0.84173E-02 mylbfgs> Energy and RMS force= -1037.082251 0.4772817150E-02 after 798 steps, step: 0.64462E-02 mylbfgs> Energy and RMS force= -1037.082311 0.5849627693E-02 after 799 steps, step: 0.13194E-01 mylbfgs> Energy and RMS force= -1037.082371 0.1002959343E-01 after 800 steps, step: 0.90947E-02 mylbfgs> Energy and RMS force= -1037.082441 0.4752683347E-02 after 801 steps, step: 0.20844E-01 mylbfgs> Energy and RMS force= -1037.082486 0.4182952961E-02 after 802 steps, step: 0.22492E-01 mylbfgs> Energy and RMS force= -1037.082537 0.6010281980E-02 after 803 steps, step: 0.12194E-01 mylbfgs> Energy and RMS force= -1037.082593 0.8572859442E-02 after 804 steps, step: 0.27625E-01 mylbfgs> Energy and RMS force= -1037.082658 0.5492015540E-02 after 805 steps, step: 0.19465E-01 mylbfgs> Energy and RMS force= -1037.082738 0.5502652208E-02 after 806 steps, step: 0.49333E-02 mylbfgs> Energy and RMS force= -1037.082794 0.7232879563E-02 after 807 steps, step: 0.16363E-01 mylbfgs> Energy and RMS force= -1037.082868 0.6372194961E-02 after 808 steps, step: 0.20368E-01 mylbfgs> Energy and RMS force= -1037.082943 0.7196052439E-02 after 809 steps, step: 0.99327E-02 mylbfgs> Energy and RMS force= -1037.083003 0.5868955054E-02 after 810 steps, step: 0.86664E-02 mylbfgs> Energy and RMS force= -1037.083049 0.5345792800E-02 after 811 steps, step: 0.10289E-01 mylbfgs> Energy and RMS force= -1037.083113 0.5595807899E-02 after 812 steps, step: 0.13780E-01 mylbfgs> Energy and RMS force= -1037.083151 0.1158549321E-01 after 813 steps, step: 0.12991E-01 mylbfgs> Energy and RMS force= -1037.083220 0.4962784620E-02 after 814 steps, step: 0.44939E-02 mylbfgs> Energy and RMS force= -1037.083258 0.4518466245E-02 after 815 steps, step: 0.22767E-02 mylbfgs> Energy and RMS force= -1037.083307 0.5089547974E-02 after 816 steps, step: 0.75370E-02 mylbfgs> Energy and RMS force= -1037.083382 0.7687856651E-02 after 817 steps, step: 0.13698E-01 mylbfgs> Energy and RMS force= -1037.083453 0.6726580380E-02 after 818 steps, step: 0.27202E-01 mylbfgs> Energy and RMS force= -1037.083509 0.4451225414E-02 after 819 steps, step: 0.11035E-01 mylbfgs> Energy and RMS force= -1037.083572 0.5369189919E-02 after 820 steps, step: 0.14274E-01 mylbfgs> Energy and RMS force= -1037.083623 0.7226954471E-02 after 821 steps, step: 0.22569E-01 mylbfgs> Energy and RMS force= -1037.083698 0.5663757634E-02 after 822 steps, step: 0.17784E-01 mylbfgs> Energy and RMS force= -1037.083777 0.7946181973E-02 after 823 steps, step: 0.20193E-01 mylbfgs> Energy and RMS force= -1037.083851 0.6817406118E-02 after 824 steps, step: 0.10822E-01 mylbfgs> Energy and RMS force= -1037.083919 0.6210569586E-02 after 825 steps, step: 0.49609E-02 mylbfgs> Energy and RMS force= -1037.084030 0.9908072424E-02 after 826 steps, step: 0.12131E-01 mylbfgs> Energy and RMS force= -1037.084110 0.9254302054E-02 after 827 steps, step: 0.18731E-01 mylbfgs> Energy and RMS force= -1037.084173 0.6304518561E-02 after 828 steps, step: 0.25827E-02 mylbfgs> Energy and RMS force= -1037.084270 0.5360041677E-02 after 829 steps, step: 0.21787E-01 mylbfgs> Energy and RMS force= -1037.084342 0.7455503872E-02 after 830 steps, step: 0.81769E-02 mylbfgs> Energy and RMS force= -1037.084443 0.7095760234E-02 after 831 steps, step: 0.17492E-01 mylbfgs> Energy and RMS force= -1037.084520 0.7993648191E-02 after 832 steps, step: 0.24160E-01 mylbfgs> Energy and RMS force= -1037.084587 0.5137005029E-02 after 833 steps, step: 0.62199E-02 mylbfgs> Energy and RMS force= -1037.084644 0.5168856272E-02 after 834 steps, step: 0.52290E-02 mylbfgs> Energy and RMS force= -1037.084700 0.6724472045E-02 after 835 steps, step: 0.18047E-01 mylbfgs> Energy and RMS force= -1037.084766 0.5792260464E-02 after 836 steps, step: 0.27468E-01 mylbfgs> Energy and RMS force= -1037.084833 0.5647389217E-02 after 837 steps, step: 0.11201E-01 mylbfgs> Energy and RMS force= -1037.084902 0.6642099068E-02 after 838 steps, step: 0.32325E-01 mylbfgs> Energy and RMS force= -1037.084966 0.7268693723E-02 after 839 steps, step: 0.13100E-01 mylbfgs> Energy and RMS force= -1037.085038 0.5420581143E-02 after 840 steps, step: 0.73344E-02 mylbfgs> Energy and RMS force= -1037.085118 0.5885718232E-02 after 841 steps, step: 0.91866E-02 mylbfgs> Energy and RMS force= -1037.085172 0.8747107802E-02 after 842 steps, step: 0.28928E-01 mylbfgs> Energy and RMS force= -1037.085227 0.5091176921E-02 after 843 steps, step: 0.55943E-02 mylbfgs> Energy and RMS force= -1037.085276 0.4654156560E-02 after 844 steps, step: 0.10007E-01 mylbfgs> Energy and RMS force= -1037.085323 0.5647326039E-02 after 845 steps, step: 0.39530E-02 mylbfgs> Energy and RMS force= -1037.085385 0.9181901777E-02 after 846 steps, step: 0.26621E-01 mylbfgs> Energy and RMS force= -1037.085452 0.5769172517E-02 after 847 steps, step: 0.46256E-02 mylbfgs> Energy and RMS force= -1037.085506 0.4883287122E-02 after 848 steps, step: 0.29231E-02 mylbfgs> Energy and RMS force= -1037.085573 0.6312586416E-02 after 849 steps, step: 0.10106E-01 mylbfgs> Energy and RMS force= -1037.085643 0.8761230405E-02 after 850 steps, step: 0.24551E-01 mylbfgs> Energy and RMS force= -1037.085716 0.5948432949E-02 after 851 steps, step: 0.10315E-01 mylbfgs> Energy and RMS force= -1037.085770 0.4300964722E-02 after 852 steps, step: 0.15370E-01 mylbfgs> Energy and RMS force= -1037.085816 0.5506140366E-02 after 853 steps, step: 0.12033E-01 mylbfgs> Energy and RMS force= -1037.085860 0.6108449379E-02 after 854 steps, step: 0.34129E-02 mylbfgs> Energy and RMS force= -1037.085918 0.4992262396E-02 after 855 steps, step: 0.89960E-02 mylbfgs> Energy and RMS force= -1037.085974 0.6684995420E-02 after 856 steps, step: 0.83928E-02 mylbfgs> Energy and RMS force= -1037.086018 0.5062582502E-02 after 857 steps, step: 0.24048E-02 mylbfgs> Energy and RMS force= -1037.086055 0.4587073258E-02 after 858 steps, step: 0.26831E-02 mylbfgs> Energy and RMS force= -1037.086113 0.5650218848E-02 after 859 steps, step: 0.10774E-01 mylbfgs> Energy and RMS force= -1037.086144 0.8453448506E-02 after 860 steps, step: 0.65970E-02 mylbfgs> Energy and RMS force= -1037.086183 0.4287356167E-02 after 861 steps, step: 0.22464E-02 mylbfgs> Energy and RMS force= -1037.086217 0.3695193768E-02 after 862 steps, step: 0.10795E-01 mylbfgs> Energy and RMS force= -1037.086248 0.4439099584E-02 after 863 steps, step: 0.72666E-02 mylbfgs> Energy and RMS force= -1037.086299 0.7295517365E-02 after 864 steps, step: 0.30871E-01 mylbfgs> Energy and RMS force= -1037.086355 0.6430859133E-02 after 865 steps, step: 0.64120E-02 mylbfgs> Energy and RMS force= -1037.086404 0.4379069022E-02 after 866 steps, step: 0.40914E-02 mylbfgs> Energy and RMS force= -1037.086461 0.4774909283E-02 after 867 steps, step: 0.24836E-01 mylbfgs> Energy and RMS force= -1037.086514 0.7454556668E-02 after 868 steps, step: 0.19845E-01 mylbfgs> Energy and RMS force= -1037.086584 0.5339120615E-02 after 869 steps, step: 0.25134E-01 mylbfgs> Energy and RMS force= -1037.086646 0.5131518290E-02 after 870 steps, step: 0.18595E-01 mylbfgs> Energy and RMS force= -1037.086695 0.6392317682E-02 after 871 steps, step: 0.13103E-01 mylbfgs> Energy and RMS force= -1037.086739 0.4708363021E-02 after 872 steps, step: 0.20558E-02 mylbfgs> Energy and RMS force= -1037.086793 0.4457372336E-02 after 873 steps, step: 0.36383E-02 mylbfgs> Energy and RMS force= -1037.086836 0.6275862108E-02 after 874 steps, step: 0.10581E-01 mylbfgs> Energy and RMS force= -1037.086885 0.4736257629E-02 after 875 steps, step: 0.13692E-01 mylbfgs> Energy and RMS force= -1037.086938 0.4720377237E-02 after 876 steps, step: 0.11881E-01 mylbfgs> Energy and RMS force= -1037.086987 0.6769431468E-02 after 877 steps, step: 0.15990E-01 mylbfgs> Energy and RMS force= -1037.087035 0.5102959179E-02 after 878 steps, step: 0.53856E-02 mylbfgs> Energy and RMS force= -1037.087088 0.4654617304E-02 after 879 steps, step: 0.34365E-02 mylbfgs> Energy and RMS force= -1037.087142 0.6467242875E-02 after 880 steps, step: 0.79646E-02 mylbfgs> Energy and RMS force= -1037.087192 0.5962729285E-02 after 881 steps, step: 0.12645E-01 mylbfgs> Energy and RMS force= -1037.087236 0.4649768641E-02 after 882 steps, step: 0.91009E-02 mylbfgs> Energy and RMS force= -1037.087301 0.5149939042E-02 after 883 steps, step: 0.20719E-01 mylbfgs> Energy and RMS force= -1037.087346 0.7960853177E-02 after 884 steps, step: 0.18108E-01 mylbfgs> Energy and RMS force= -1037.087399 0.5221878402E-02 after 885 steps, step: 0.64372E-02 mylbfgs> Energy and RMS force= -1037.087463 0.4818421036E-02 after 886 steps, step: 0.71612E-02 mylbfgs> Energy and RMS force= -1037.087517 0.6552499268E-02 after 887 steps, step: 0.71695E-02 mylbfgs> Energy and RMS force= -1037.087608 0.7249677688E-02 after 888 steps, step: 0.16255E-01 mylbfgs> Energy and RMS force= -1037.087706 0.1100332093E-01 after 889 steps, step: 0.25429E-01 mylbfgs> Energy and RMS force= -1037.087811 0.5996998120E-02 after 890 steps, step: 0.12479E-01 mylbfgs> Energy and RMS force= -1037.087881 0.5395305766E-02 after 891 steps, step: 0.88298E-02 mylbfgs> Energy and RMS force= -1037.087954 0.6815822438E-02 after 892 steps, step: 0.74264E-02 mylbfgs> Energy and RMS force= -1037.088041 0.9133349568E-02 after 893 steps, step: 0.13739E-01 mylbfgs> Energy and RMS force= -1037.088129 0.6038363320E-02 after 894 steps, step: 0.14852E-01 mylbfgs> Energy and RMS force= -1037.088212 0.5694850666E-02 after 895 steps, step: 0.65992E-02 mylbfgs> Energy and RMS force= -1037.088284 0.7265751093E-02 after 896 steps, step: 0.29447E-01 mylbfgs> Energy and RMS force= -1037.088384 0.6938260925E-02 after 897 steps, step: 0.44223E-01 mylbfgs> Energy and RMS force= -1037.088475 0.7779077054E-02 after 898 steps, step: 0.20856E-01 mylbfgs> Energy and RMS force= -1037.088553 0.5700968727E-02 after 899 steps, step: 0.27034E-01 mylbfgs> Energy and RMS force= -1037.088626 0.5722345257E-02 after 900 steps, step: 0.11343E-01 mylbfgs> Energy and RMS force= -1037.088704 0.8007891131E-02 after 901 steps, step: 0.10253E-01 mylbfgs> Energy and RMS force= -1037.088797 0.6536556176E-02 after 902 steps, step: 0.11834E-01 mylbfgs> Energy and RMS force= -1037.088903 0.6773015567E-02 after 903 steps, step: 0.99571E-02 mylbfgs> Energy and RMS force= -1037.089015 0.1148013064E-01 after 904 steps, step: 0.21197E-01 mylbfgs> Energy and RMS force= -1037.089129 0.7390016054E-02 after 905 steps, step: 0.11813E-01 mylbfgs> Energy and RMS force= -1037.089220 0.6120136309E-02 after 906 steps, step: 0.71162E-02 mylbfgs> Energy and RMS force= -1037.089325 0.7298729257E-02 after 907 steps, step: 0.33223E-01 mylbfgs> Energy and RMS force= -1037.089398 0.1344707086E-01 after 908 steps, step: 0.16975E-01 mylbfgs> Energy and RMS force= -1037.089502 0.6531777413E-02 after 909 steps, step: 0.73115E-02 mylbfgs> Energy and RMS force= -1037.089584 0.5558103288E-02 after 910 steps, step: 0.25732E-01 mylbfgs> Energy and RMS force= -1037.089649 0.6792835216E-02 after 911 steps, step: 0.15422E-01 mylbfgs> Energy and RMS force= -1037.089718 0.1055300413E-01 after 912 steps, step: 0.45683E-01 mylbfgs> Energy and RMS force= -1037.089800 0.5514069790E-02 after 913 steps, step: 0.37544E-02 mylbfgs> Energy and RMS force= -1037.089843 0.4370210518E-02 after 914 steps, step: 0.11368E-01 mylbfgs> Energy and RMS force= -1037.089892 0.4815415068E-02 after 915 steps, step: 0.17121E-01 mylbfgs> Energy and RMS force= -1037.089939 0.9916857383E-02 after 916 steps, step: 0.23296E-01 mylbfgs> Energy and RMS force= -1037.089998 0.4483148406E-02 after 917 steps, step: 0.12347E-01 mylbfgs> Energy and RMS force= -1037.090029 0.3936501723E-02 after 918 steps, step: 0.61634E-02 mylbfgs> Energy and RMS force= -1037.090079 0.4975850573E-02 after 919 steps, step: 0.73542E-02 mylbfgs> Energy and RMS force= -1037.090127 0.9784360861E-02 after 920 steps, step: 0.18596E-01 mylbfgs> Energy and RMS force= -1037.090189 0.5013851350E-02 after 921 steps, step: 0.53630E-02 mylbfgs> Energy and RMS force= -1037.090239 0.4267917373E-02 after 922 steps, step: 0.37872E-02 mylbfgs> Energy and RMS force= -1037.090288 0.5137358895E-02 after 923 steps, step: 0.75637E-02 mylbfgs> Energy and RMS force= -1037.090342 0.1031900402E-01 after 924 steps, step: 0.10950E-01 mylbfgs> Energy and RMS force= -1037.090412 0.5183976202E-02 after 925 steps, step: 0.73658E-02 mylbfgs> Energy and RMS force= -1037.090463 0.4341459718E-02 after 926 steps, step: 0.57420E-02 mylbfgs> Energy and RMS force= -1037.090519 0.5591674340E-02 after 927 steps, step: 0.51860E-02 mylbfgs> Energy and RMS force= -1037.090566 0.9882901590E-02 after 928 steps, step: 0.13103E-01 mylbfgs> Energy and RMS force= -1037.090624 0.4666581463E-02 after 929 steps, step: 0.42755E-02 mylbfgs> Energy and RMS force= -1037.090663 0.3715860481E-02 after 930 steps, step: 0.39677E-02 mylbfgs> Energy and RMS force= -1037.090696 0.4472837535E-02 after 931 steps, step: 0.61572E-02 mylbfgs> Energy and RMS force= -1037.090747 0.7581195380E-02 after 932 steps, step: 0.12313E-01 mylbfgs> Energy and RMS force= -1037.090797 0.5052413133E-02 after 933 steps, step: 0.79872E-02 mylbfgs> Energy and RMS force= -1037.090831 0.3672657080E-02 after 934 steps, step: 0.31566E-02 mylbfgs> Energy and RMS force= -1037.090874 0.4536551389E-02 after 935 steps, step: 0.45657E-02 mylbfgs> Energy and RMS force= -1037.090918 0.6993141488E-02 after 936 steps, step: 0.51388E-02 mylbfgs> Energy and RMS force= -1037.090974 0.4975044691E-02 after 937 steps, step: 0.83702E-02 mylbfgs> Energy and RMS force= -1037.091028 0.4316436841E-02 after 938 steps, step: 0.11325E-01 mylbfgs> Energy and RMS force= -1037.091064 0.5831175075E-02 after 939 steps, step: 0.83583E-02 mylbfgs> Energy and RMS force= -1037.091100 0.4385763812E-02 after 940 steps, step: 0.45320E-02 mylbfgs> Energy and RMS force= -1037.091153 0.4035057967E-02 after 941 steps, step: 0.66994E-02 mylbfgs> Energy and RMS force= -1037.091190 0.6314211311E-02 after 942 steps, step: 0.47194E-02 mylbfgs> Energy and RMS force= -1037.091234 0.4600263110E-02 after 943 steps, step: 0.38710E-02 mylbfgs> Energy and RMS force= -1037.091292 0.4588076138E-02 after 944 steps, step: 0.55965E-02 mylbfgs> Energy and RMS force= -1037.091331 0.6967797428E-02 after 945 steps, step: 0.67488E-02 mylbfgs> Energy and RMS force= -1037.091375 0.4670613413E-02 after 946 steps, step: 0.60010E-02 mylbfgs> Energy and RMS force= -1037.091434 0.4365543646E-02 after 947 steps, step: 0.10713E-01 mylbfgs> Energy and RMS force= -1037.091480 0.5973289586E-02 after 948 steps, step: 0.11688E-01 mylbfgs> Energy and RMS force= -1037.091529 0.5255025090E-02 after 949 steps, step: 0.99222E-02 mylbfgs> Energy and RMS force= -1037.091568 0.4033292042E-02 after 950 steps, step: 0.29549E-02 mylbfgs> Energy and RMS force= -1037.091614 0.4619715597E-02 after 951 steps, step: 0.41376E-02 mylbfgs> Energy and RMS force= -1037.091659 0.5916959085E-02 after 952 steps, step: 0.42910E-02 mylbfgs> Energy and RMS force= -1037.091723 0.5085052996E-02 after 953 steps, step: 0.75781E-02 mylbfgs> Energy and RMS force= -1037.091771 0.8281147423E-02 after 954 steps, step: 0.13005E-01 mylbfgs> Energy and RMS force= -1037.091823 0.4511787461E-02 after 955 steps, step: 0.11646E-01 mylbfgs> Energy and RMS force= -1037.091863 0.4443713851E-02 after 956 steps, step: 0.32763E-02 mylbfgs> Energy and RMS force= -1037.091919 0.5218301529E-02 after 957 steps, step: 0.84935E-02 mylbfgs> Energy and RMS force= -1037.091943 0.1194328207E-01 after 958 steps, step: 0.89055E-02 mylbfgs> Energy and RMS force= -1037.092011 0.4666857484E-02 after 959 steps, step: 0.55812E-02 mylbfgs> Energy and RMS force= -1037.092048 0.3990373100E-02 after 960 steps, step: 0.37263E-02 mylbfgs> Energy and RMS force= -1037.092098 0.5167947096E-02 after 961 steps, step: 0.46263E-02 mylbfgs> Energy and RMS force= -1037.092174 0.6000220223E-02 after 962 steps, step: 0.17259E-01 mylbfgs> Energy and RMS force= -1037.092152 0.1768409758E-01 after 963 steps, step: 0.24612E-01 mylbfgs> Energy and RMS force= -1037.092292 0.4396953787E-02 after 964 steps, step: 0.29878E-02 mylbfgs> Energy and RMS force= -1037.092322 0.3651222238E-02 after 965 steps, step: 0.84739E-02 mylbfgs> Energy and RMS force= -1037.092383 0.5191804692E-02 after 966 steps, step: 0.10953E-01 mylbfgs> Energy and RMS force= -1037.092443 0.8061488074E-02 after 967 steps, step: 0.19801E-01 mylbfgs> Energy and RMS force= -1037.092513 0.5293847647E-02 after 968 steps, step: 0.13037E-01 mylbfgs> Energy and RMS force= -1037.092574 0.4503788682E-02 after 969 steps, step: 0.10150E-01 mylbfgs> Energy and RMS force= -1037.092641 0.6937447038E-02 after 970 steps, step: 0.97198E-02 mylbfgs> Energy and RMS force= -1037.092702 0.7061677400E-02 after 971 steps, step: 0.63587E-02 mylbfgs> Energy and RMS force= -1037.092770 0.5335877683E-02 after 972 steps, step: 0.76779E-02 mylbfgs> Energy and RMS force= -1037.092843 0.6664929056E-02 after 973 steps, step: 0.98724E-02 mylbfgs> Energy and RMS force= -1037.092891 0.6474513450E-02 after 974 steps, step: 0.15730E-01 mylbfgs> Energy and RMS force= -1037.092937 0.5269169297E-02 after 975 steps, step: 0.36293E-02 mylbfgs> Energy and RMS force= -1037.093017 0.7042693894E-02 after 976 steps, step: 0.11342E-01 mylbfgs> Energy and RMS force= -1037.093058 0.8065807236E-02 after 977 steps, step: 0.13598E-01 mylbfgs> Energy and RMS force= -1037.093100 0.5420220047E-02 after 978 steps, step: 0.71573E-02 mylbfgs> Energy and RMS force= -1037.093193 0.4749139051E-02 after 979 steps, step: 0.88991E-02 mylbfgs> Energy and RMS force= -1037.093252 0.5521395369E-02 after 980 steps, step: 0.68719E-02 mylbfgs> Energy and RMS force= -1037.093290 0.1521928533E-01 after 981 steps, step: 0.33540E-01 mylbfgs> Energy and RMS force= -1037.093400 0.5034435553E-02 after 982 steps, step: 0.92868E-02 mylbfgs> Energy and RMS force= -1037.093446 0.4411883999E-02 after 983 steps, step: 0.50597E-02 mylbfgs> Energy and RMS force= -1037.093520 0.5956213567E-02 after 984 steps, step: 0.16061E-01 mylbfgs> Energy and RMS force= -1037.093616 0.8410794109E-02 after 985 steps, step: 0.86684E-02 mylbfgs> Energy and RMS force= -1037.093719 0.9419787365E-02 after 986 steps, step: 0.34760E-01 mylbfgs> Energy and RMS force= -1037.093817 0.5545572980E-02 after 987 steps, step: 0.15823E-01 mylbfgs> Energy and RMS force= -1037.093909 0.6552187806E-02 after 988 steps, step: 0.64627E-02 mylbfgs> Energy and RMS force= -1037.094000 0.7812675467E-02 after 989 steps, step: 0.14702E-01 mylbfgs> Energy and RMS force= -1037.094091 0.1205209525E-01 after 990 steps, step: 0.30291E-01 mylbfgs> Energy and RMS force= -1037.094193 0.5599556112E-02 after 991 steps, step: 0.95572E-02 mylbfgs> Energy and RMS force= -1037.094254 0.5713928234E-02 after 992 steps, step: 0.34191E-02 mylbfgs> Energy and RMS force= -1037.094343 0.6915982862E-02 after 993 steps, step: 0.82564E-02 mylbfgs> Energy and RMS force= -1037.094425 0.1570123618E-01 after 994 steps, step: 0.21695E-01 mylbfgs> Energy and RMS force= -1037.094558 0.6654139919E-02 after 995 steps, step: 0.10192E-01 mylbfgs> Energy and RMS force= -1037.094634 0.5006676963E-02 after 996 steps, step: 0.14422E-01 mylbfgs> Energy and RMS force= -1037.094708 0.6006592218E-02 after 997 steps, step: 0.17947E-01 mylbfgs> Energy and RMS force= -1037.094778 0.1059927302E-01 after 998 steps, step: 0.29905E-01 mylbfgs> Energy and RMS force= -1037.094862 0.5411063409E-02 after 999 steps, step: 0.13430E-01 mylbfgs> Energy and RMS force= -1037.094923 0.4448021922E-02 after 1000 steps, step: 0.73860E-02 mylbfgs> Energy and RMS force= -1037.094985 0.6048637351E-02 after 1001 steps, step: 0.54501E-02 mylbfgs> Energy and RMS force= -1037.095045 0.9362721934E-02 after 1002 steps, step: 0.11434E-01 mylbfgs> Energy and RMS force= -1037.095117 0.5512085276E-02 after 1003 steps, step: 0.50245E-02 mylbfgs> Energy and RMS force= -1037.095196 0.5227738116E-02 after 1004 steps, step: 0.79403E-02 mylbfgs> Energy and RMS force= -1037.095260 0.6384524183E-02 after 1005 steps, step: 0.96811E-02 mylbfgs> Energy and RMS force= -1037.095339 0.1128613535E-01 after 1006 steps, step: 0.17525E-01 mylbfgs> Energy and RMS force= -1037.095430 0.5560279395E-02 after 1007 steps, step: 0.11142E-01 mylbfgs> Energy and RMS force= -1037.095485 0.4880479563E-02 after 1008 steps, step: 0.67091E-02 mylbfgs> Energy and RMS force= -1037.095548 0.6526099107E-02 after 1009 steps, step: 0.93455E-02 mylbfgs> Energy and RMS force= -1037.095561 0.1630793237E-01 after 1010 steps, step: 0.13234E-01 mylbfgs> Energy and RMS force= -1037.095636 0.5520444417E-02 after 1011 steps, step: 0.17163E-02 mylbfgs> Energy and RMS force= -1037.095672 0.4478008603E-02 after 1012 steps, step: 0.28246E-02 mylbfgs> Energy and RMS force= -1037.095714 0.5706368464E-02 after 1013 steps, step: 0.58787E-02 mylbfgs> Energy and RMS force= -1037.095781 0.6148604403E-02 after 1014 steps, step: 0.69682E-02 mylbfgs> Energy and RMS force= -1037.095888 0.1266474695E-01 after 1015 steps, step: 0.20777E-01 mylbfgs> Energy and RMS force= -1037.095965 0.1071269512E-01 after 1016 steps, step: 0.15773E-01 mylbfgs> Energy and RMS force= -1037.096034 0.4447101387E-02 after 1017 steps, step: 0.56659E-02 mylbfgs> Energy and RMS force= -1037.096078 0.4740323348E-02 after 1018 steps, step: 0.72966E-02 mylbfgs> Energy and RMS force= -1037.096136 0.6079720345E-02 after 1019 steps, step: 0.56070E-02 mylbfgs> Energy and RMS force= -1037.096237 0.1027807274E-01 after 1020 steps, step: 0.25433E-01 mylbfgs> Energy and RMS force= -1037.096336 0.7640691170E-02 after 1021 steps, step: 0.24113E-01 mylbfgs> Energy and RMS force= -1037.096406 0.4936910214E-02 after 1022 steps, step: 0.12249E-01 mylbfgs> Energy and RMS force= -1037.096484 0.6067644185E-02 after 1023 steps, step: 0.15631E-01 mylbfgs> Energy and RMS force= -1037.096519 0.1260581620E-01 after 1024 steps, step: 0.81979E-02 mylbfgs> Energy and RMS force= -1037.096576 0.6483928037E-02 after 1025 steps, step: 0.41096E-02 mylbfgs> Energy and RMS force= -1037.096633 0.4886027547E-02 after 1026 steps, step: 0.10607E-01 mylbfgs> Energy and RMS force= -1037.096666 0.5298879990E-02 after 1027 steps, step: 0.31233E-02 mylbfgs> Energy and RMS force= -1037.096723 0.1250433341E-01 after 1028 steps, step: 0.19123E-01 mylbfgs> Energy and RMS force= -1037.096787 0.6779005691E-02 after 1029 steps, step: 0.14490E-01 mylbfgs> Energy and RMS force= -1037.096824 0.4678621061E-02 after 1030 steps, step: 0.46139E-02 mylbfgs> Energy and RMS force= -1037.096871 0.4602357132E-02 after 1031 steps, step: 0.10662E-01 mylbfgs> Energy and RMS force= -1037.096921 0.7354879758E-02 after 1032 steps, step: 0.92782E-02 mylbfgs> Energy and RMS force= -1037.096974 0.8043532097E-02 after 1033 steps, step: 0.11024E-01 mylbfgs> Energy and RMS force= -1037.097014 0.5341230633E-02 after 1034 steps, step: 0.95516E-02 mylbfgs> Energy and RMS force= -1037.097039 0.4554057963E-02 after 1035 steps, step: 0.25120E-02 mylbfgs> Energy and RMS force= -1037.097069 0.5907478176E-02 after 1036 steps, step: 0.28100E-02 mylbfgs> Energy and RMS force= -1037.097114 0.6496954803E-02 after 1037 steps, step: 0.49789E-02 mylbfgs> Energy and RMS force= -1037.097166 0.5543434173E-02 after 1038 steps, step: 0.86357E-02 mylbfgs> Energy and RMS force= -1037.097205 0.1292593933E-01 after 1039 steps, step: 0.17021E-01 mylbfgs> Energy and RMS force= -1037.097258 0.5647456280E-02 after 1040 steps, step: 0.48026E-02 mylbfgs> Energy and RMS force= -1037.097287 0.4973880688E-02 after 1041 steps, step: 0.14285E-02 mylbfgs> Energy and RMS force= -1037.097346 0.5684547035E-02 after 1042 steps, step: 0.96546E-02 mylbfgs> Energy and RMS force= -1037.097362 0.1460233762E-01 after 1043 steps, step: 0.62315E-02 mylbfgs> Energy and RMS force= -1037.097414 0.5985014427E-02 after 1044 steps, step: 0.38683E-02 mylbfgs> Energy and RMS force= -1037.097446 0.4227613205E-02 after 1045 steps, step: 0.59748E-02 mylbfgs> Energy and RMS force= -1037.097480 0.5252971273E-02 after 1046 steps, step: 0.50592E-02 mylbfgs> Energy and RMS force= -1037.097528 0.5511703823E-02 after 1047 steps, step: 0.10072E-01 mylbfgs> Energy and RMS force= -1037.097546 0.1543783818E-01 after 1048 steps, step: 0.16425E-01 mylbfgs> Energy and RMS force= -1037.097621 0.4726293383E-02 after 1049 steps, step: 0.28709E-02 mylbfgs> Energy and RMS force= -1037.097644 0.4544167056E-02 after 1050 steps, step: 0.38595E-02 mylbfgs> Energy and RMS force= -1037.097693 0.5230792955E-02 after 1051 steps, step: 0.33615E-02 mylbfgs> Energy and RMS force= -1037.097752 0.8859234678E-02 after 1052 steps, step: 0.15012E-01 mylbfgs> Energy and RMS force= -1037.097802 0.6316273263E-02 after 1053 steps, step: 0.13011E-01 mylbfgs> Energy and RMS force= -1037.097835 0.4048168674E-02 after 1054 steps, step: 0.45193E-02 mylbfgs> Energy and RMS force= -1037.097863 0.4231859621E-02 after 1055 steps, step: 0.46951E-02 mylbfgs> Energy and RMS force= -1037.097905 0.5792119254E-02 after 1056 steps, step: 0.10426E-01 mylbfgs> Energy and RMS force= -1037.097963 0.6563084550E-02 after 1057 steps, step: 0.10072E-01 mylbfgs> Energy and RMS force= -1037.098002 0.7325350169E-02 after 1058 steps, step: 0.15472E-01 mylbfgs> Energy and RMS force= -1037.098037 0.4716425169E-02 after 1059 steps, step: 0.70901E-02 mylbfgs> Energy and RMS force= -1037.098081 0.4511017681E-02 after 1060 steps, step: 0.34236E-02 mylbfgs> Energy and RMS force= -1037.098124 0.6947489927E-02 after 1061 steps, step: 0.13072E-01 mylbfgs> Energy and RMS force= -1037.098174 0.6390305027E-02 after 1062 steps, step: 0.17106E-01 mylbfgs> Energy and RMS force= -1037.098212 0.5621156883E-02 after 1063 steps, step: 0.42780E-02 mylbfgs> Energy and RMS force= -1037.098246 0.4573010228E-02 after 1064 steps, step: 0.52964E-02 mylbfgs> Energy and RMS force= -1037.098279 0.4705898836E-02 after 1065 steps, step: 0.22477E-02 mylbfgs> Energy and RMS force= -1037.098326 0.7450312642E-02 after 1066 steps, step: 0.57247E-02 mylbfgs> Energy and RMS force= -1037.098357 0.8202107566E-02 after 1067 steps, step: 0.54272E-02 mylbfgs> Energy and RMS force= -1037.098387 0.4312082043E-02 after 1068 steps, step: 0.22811E-02 mylbfgs> Energy and RMS force= -1037.098414 0.4169919738E-02 after 1069 steps, step: 0.31109E-02 mylbfgs> Energy and RMS force= -1037.098444 0.4735493787E-02 after 1070 steps, step: 0.45236E-02 mylbfgs> Energy and RMS force= -1037.098501 0.6514391645E-02 after 1071 steps, step: 0.74196E-02 mylbfgs> Energy and RMS force= -1037.098488 0.1561451647E-01 after 1072 steps, step: 0.16087E-01 mylbfgs> Energy and RMS force= -1037.098560 0.3570779722E-02 after 1073 steps, step: 0.34842E-02 mylbfgs> Energy and RMS force= -1037.098573 0.3007688714E-02 after 1074 steps, step: 0.18582E-02 mylbfgs> Energy and RMS force= -1037.098599 0.4272859351E-02 after 1075 steps, step: 0.80056E-02 mylbfgs> Energy and RMS force= -1037.098620 0.8690771195E-02 after 1076 steps, step: 0.91374E-02 mylbfgs> Energy and RMS force= -1037.098651 0.4386095891E-02 after 1077 steps, step: 0.44575E-02 mylbfgs> Energy and RMS force= -1037.098680 0.3668602016E-02 after 1078 steps, step: 0.10744E-01 mylbfgs> Energy and RMS force= -1037.098705 0.4289376729E-02 after 1079 steps, step: 0.41852E-02 mylbfgs> Energy and RMS force= -1037.098741 0.7518743548E-02 after 1080 steps, step: 0.92214E-02 mylbfgs> Energy and RMS force= -1037.098773 0.5058441292E-02 after 1081 steps, step: 0.66033E-02 mylbfgs> Energy and RMS force= -1037.098794 0.3197123900E-02 after 1082 steps, step: 0.10426E-01 mylbfgs> Energy and RMS force= -1037.098817 0.3722296840E-02 after 1083 steps, step: 0.50419E-02 mylbfgs> Energy and RMS force= -1037.098837 0.5185377820E-02 after 1084 steps, step: 0.66351E-02 mylbfgs> Energy and RMS force= -1037.098865 0.4296403358E-02 after 1085 steps, step: 0.87151E-02 mylbfgs> Energy and RMS force= -1037.098885 0.6068772935E-02 after 1086 steps, step: 0.86689E-02 mylbfgs> Energy and RMS force= -1037.098904 0.3644526171E-02 after 1087 steps, step: 0.49688E-02 mylbfgs> Energy and RMS force= -1037.098924 0.3896921292E-02 after 1088 steps, step: 0.53901E-02 mylbfgs> Energy and RMS force= -1037.098952 0.4394384090E-02 after 1089 steps, step: 0.62477E-02 mylbfgs> Energy and RMS force= -1037.098989 0.6708034259E-02 after 1090 steps, step: 0.81890E-02 mylbfgs> Energy and RMS force= -1037.099010 0.7366735262E-02 after 1091 steps, step: 0.82632E-02 mylbfgs> Energy and RMS force= -1037.099035 0.2831382026E-02 after 1092 steps, step: 0.37198E-02 mylbfgs> Energy and RMS force= -1037.099048 0.3045802920E-02 after 1093 steps, step: 0.19058E-02 mylbfgs> Energy and RMS force= -1037.099068 0.3978653309E-02 after 1094 steps, step: 0.22964E-02 mylbfgs> Energy and RMS force= -1037.099084 0.1090827724E-01 after 1095 steps, step: 0.64697E-02 mylbfgs> Energy and RMS force= -1037.099120 0.3748456050E-02 after 1096 steps, step: 0.30136E-02 mylbfgs> Energy and RMS force= -1037.099135 0.3062096026E-02 after 1097 steps, step: 0.27804E-02 mylbfgs> Energy and RMS force= -1037.099155 0.3721937624E-02 after 1098 steps, step: 0.53616E-02 mylbfgs> Energy and RMS force= -1037.099177 0.7435543388E-02 after 1099 steps, step: 0.47305E-02 mylbfgs> Energy and RMS force= -1037.099204 0.4133992959E-02 after 1100 steps, step: 0.31205E-02 mylbfgs> Energy and RMS force= -1037.099226 0.3271851746E-02 after 1101 steps, step: 0.30776E-02 mylbfgs> Energy and RMS force= -1037.099248 0.4152742337E-02 after 1102 steps, step: 0.38130E-02 mylbfgs> Energy and RMS force= -1037.099268 0.6631514601E-02 after 1103 steps, step: 0.41316E-02 mylbfgs> Energy and RMS force= -1037.099292 0.3854743356E-02 after 1104 steps, step: 0.35461E-02 mylbfgs> Energy and RMS force= -1037.099319 0.3568907560E-02 after 1105 steps, step: 0.65380E-02 mylbfgs> Energy and RMS force= -1037.099335 0.4679286711E-02 after 1106 steps, step: 0.71590E-02 mylbfgs> Energy and RMS force= -1037.099357 0.3663612691E-02 after 1107 steps, step: 0.82953E-02 mylbfgs> Energy and RMS force= -1037.099377 0.3044363935E-02 after 1108 steps, step: 0.23787E-02 mylbfgs> Energy and RMS force= -1037.099399 0.4802524097E-02 after 1109 steps, step: 0.40051E-02 mylbfgs> Energy and RMS force= -1037.099415 0.5026452330E-02 after 1110 steps, step: 0.38471E-02 mylbfgs> Energy and RMS force= -1037.099429 0.3357419586E-02 after 1111 steps, step: 0.21204E-02 mylbfgs> Energy and RMS force= -1037.099455 0.3258238002E-02 after 1112 steps, step: 0.39383E-02 mylbfgs> Energy and RMS force= -1037.099471 0.4020097784E-02 after 1113 steps, step: 0.28929E-02 mylbfgs> Energy and RMS force= -1037.099501 0.4200134466E-02 after 1114 steps, step: 0.86595E-02 mylbfgs> Energy and RMS force= -1037.099522 0.6330939400E-02 after 1115 steps, step: 0.47926E-02 mylbfgs> Energy and RMS force= -1037.099544 0.3968525865E-02 after 1116 steps, step: 0.31354E-02 mylbfgs> Energy and RMS force= -1037.099565 0.3364353856E-02 after 1117 steps, step: 0.29699E-02 mylbfgs> Energy and RMS force= -1037.099581 0.4715188897E-02 after 1118 steps, step: 0.23834E-02 mylbfgs> Energy and RMS force= -1037.099603 0.3921616616E-02 after 1119 steps, step: 0.40815E-02 mylbfgs> Energy and RMS force= -1037.099619 0.4445185343E-02 after 1120 steps, step: 0.38243E-02 mylbfgs> Energy and RMS force= -1037.099636 0.3606141952E-02 after 1121 steps, step: 0.24049E-02 mylbfgs> Energy and RMS force= -1037.099658 0.3843322017E-02 after 1122 steps, step: 0.36209E-02 mylbfgs> Energy and RMS force= -1037.099680 0.6723634207E-02 after 1123 steps, step: 0.65626E-02 mylbfgs> Energy and RMS force= -1037.099705 0.3979314327E-02 after 1124 steps, step: 0.23633E-02 mylbfgs> Energy and RMS force= -1037.099729 0.4210268186E-02 after 1125 steps, step: 0.43121E-02 mylbfgs> Energy and RMS force= -1037.099756 0.5311253033E-02 after 1126 steps, step: 0.62580E-02 mylbfgs> Energy and RMS force= -1037.099777 0.1058964251E-01 after 1127 steps, step: 0.14679E-01 mylbfgs> Energy and RMS force= -1037.099815 0.4454293269E-02 after 1128 steps, step: 0.30039E-02 mylbfgs> Energy and RMS force= -1037.099837 0.3853977890E-02 after 1129 steps, step: 0.33146E-02 mylbfgs> Energy and RMS force= -1037.099860 0.4721134903E-02 after 1130 steps, step: 0.45756E-02 mylbfgs> Energy and RMS force= -1037.099902 0.5656716328E-02 after 1131 steps, step: 0.78865E-02 mylbfgs> Energy and RMS force= -1037.099877 0.1829946018E-01 after 1132 steps, step: 0.16694E-01 mylbfgs> Energy and RMS force= -1037.099960 0.4062778529E-02 after 1133 steps, step: 0.48434E-02 mylbfgs> Energy and RMS force= -1037.099973 0.3253036015E-02 after 1134 steps, step: 0.17522E-02 mylbfgs> Energy and RMS force= -1037.100001 0.4312530575E-02 after 1135 steps, step: 0.31618E-02 mylbfgs> Energy and RMS force= -1037.100032 0.5822327881E-02 after 1136 steps, step: 0.46855E-02 mylbfgs> Energy and RMS force= -1037.100054 0.8216760143E-02 after 1137 steps, step: 0.89519E-02 mylbfgs> Energy and RMS force= -1037.100081 0.3318547187E-02 after 1138 steps, step: 0.23388E-02 mylbfgs> Energy and RMS force= -1037.100095 0.3501578984E-02 after 1139 steps, step: 0.18717E-02 mylbfgs> Energy and RMS force= -1037.100114 0.4299700541E-02 after 1140 steps, step: 0.29076E-02 mylbfgs> Energy and RMS force= -1037.100144 0.8403455016E-02 after 1141 steps, step: 0.65721E-02 mylbfgs> Energy and RMS force= -1037.100179 0.4551424008E-02 after 1142 steps, step: 0.63572E-02 mylbfgs> Energy and RMS force= -1037.100203 0.3540087939E-02 after 1143 steps, step: 0.36503E-02 mylbfgs> Energy and RMS force= -1037.100232 0.4816308571E-02 after 1144 steps, step: 0.57962E-02 mylbfgs> Energy and RMS force= -1037.100249 0.8193370145E-02 after 1145 steps, step: 0.70996E-02 mylbfgs> Energy and RMS force= -1037.100274 0.4609840806E-02 after 1146 steps, step: 0.26025E-02 mylbfgs> Energy and RMS force= -1037.100305 0.3875970822E-02 after 1147 steps, step: 0.49140E-02 mylbfgs> Energy and RMS force= -1037.100323 0.4346795947E-02 after 1148 steps, step: 0.43971E-02 mylbfgs> Energy and RMS force= -1037.100366 0.5034017749E-02 after 1149 steps, step: 0.72459E-02 mylbfgs> Energy and RMS force= -1037.100306 0.2006546858E-01 after 1150 steps, step: 0.15024E-01 mylbfgs> Energy and RMS force= -1037.100409 0.3364845195E-02 after 1151 steps, step: 0.54819E-02 mylbfgs> Energy and RMS force= -1037.100419 0.2774487767E-02 after 1152 steps, step: 0.23974E-02 mylbfgs> Energy and RMS force= -1037.100444 0.3923905540E-02 after 1153 steps, step: 0.34023E-02 mylbfgs> Energy and RMS force= -1037.100454 0.9357049757E-02 after 1154 steps, step: 0.48099E-02 mylbfgs> Energy and RMS force= -1037.100477 0.4098278494E-02 after 1155 steps, step: 0.16137E-02 mylbfgs> Energy and RMS force= -1037.100493 0.2931056049E-02 after 1156 steps, step: 0.43487E-02 mylbfgs> Energy and RMS force= -1037.100506 0.3453027984E-02 after 1157 steps, step: 0.25933E-02 mylbfgs> Energy and RMS force= -1037.100528 0.3586581545E-02 after 1158 steps, step: 0.41357E-02 mylbfgs> Energy and RMS force= -1037.100552 0.7834043925E-02 after 1159 steps, step: 0.62624E-02 mylbfgs> Energy and RMS force= -1037.100583 0.3517638919E-02 after 1160 steps, step: 0.52935E-02 mylbfgs> Energy and RMS force= -1037.100600 0.2884137261E-02 after 1161 steps, step: 0.39711E-02 mylbfgs> Energy and RMS force= -1037.100621 0.5277622483E-02 after 1162 steps, step: 0.24423E-02 mylbfgs> Energy and RMS force= -1037.100636 0.5761336198E-02 after 1163 steps, step: 0.35382E-02 mylbfgs> Energy and RMS force= -1037.100651 0.3649882981E-02 after 1164 steps, step: 0.45579E-02 mylbfgs> Energy and RMS force= -1037.100673 0.3106900247E-02 after 1165 steps, step: 0.49097E-02 mylbfgs> Energy and RMS force= -1037.100685 0.3618246469E-02 after 1166 steps, step: 0.37258E-02 mylbfgs> Energy and RMS force= -1037.100709 0.4488412719E-02 after 1167 steps, step: 0.84856E-02 mylbfgs> Energy and RMS force= -1037.100728 0.4462430821E-02 after 1168 steps, step: 0.90842E-02 mylbfgs> Energy and RMS force= -1037.100744 0.3862154297E-02 after 1169 steps, step: 0.11487E-02 mylbfgs> Energy and RMS force= -1037.100765 0.4892101124E-02 after 1170 steps, step: 0.33649E-02 mylbfgs> Energy and RMS force= -1037.100782 0.4328954388E-02 after 1171 steps, step: 0.41578E-02 mylbfgs> Energy and RMS force= -1037.100797 0.3706129056E-02 after 1172 steps, step: 0.53943E-02 mylbfgs> Energy and RMS force= -1037.100819 0.5380365785E-02 after 1173 steps, step: 0.89614E-02 mylbfgs> Energy and RMS force= -1037.100835 0.4849662046E-02 after 1174 steps, step: 0.30439E-02 mylbfgs> Energy and RMS force= -1037.100847 0.3624867977E-02 after 1175 steps, step: 0.16381E-02 mylbfgs> Energy and RMS force= -1037.100876 0.3158084649E-02 after 1176 steps, step: 0.23593E-02 mylbfgs> Energy and RMS force= -1037.100890 0.4008998305E-02 after 1177 steps, step: 0.37163E-02 mylbfgs> Energy and RMS force= -1037.100908 0.4200769909E-02 after 1178 steps, step: 0.68814E-02 mylbfgs> Energy and RMS force= -1037.100922 0.3709447526E-02 after 1179 steps, step: 0.35563E-02 mylbfgs> Energy and RMS force= -1037.100933 0.3460481921E-02 after 1180 steps, step: 0.18903E-02 mylbfgs> Energy and RMS force= -1037.100958 0.3912387452E-02 after 1181 steps, step: 0.32843E-02 mylbfgs> Energy and RMS force= -1037.100977 0.8959463341E-02 after 1182 steps, step: 0.58884E-02 mylbfgs> Energy and RMS force= -1037.101006 0.4172910859E-02 after 1183 steps, step: 0.24719E-02 mylbfgs> Energy and RMS force= -1037.101023 0.3296578446E-02 after 1184 steps, step: 0.25962E-02 mylbfgs> Energy and RMS force= -1037.101043 0.3564461754E-02 after 1185 steps, step: 0.49262E-02 mylbfgs> Energy and RMS force= -1037.101065 0.5573634295E-02 after 1186 steps, step: 0.57353E-02 mylbfgs> Energy and RMS force= -1037.101087 0.3997529523E-02 after 1187 steps, step: 0.78523E-02 mylbfgs> Energy and RMS force= -1037.101102 0.3031203510E-02 after 1188 steps, step: 0.27514E-02 mylbfgs> Energy and RMS force= -1037.101118 0.3644412803E-02 after 1189 steps, step: 0.22522E-02 mylbfgs> Energy and RMS force= -1037.101133 0.5175411458E-02 after 1190 steps, step: 0.21798E-02 mylbfgs> Energy and RMS force= -1037.101153 0.3790406209E-02 after 1191 steps, step: 0.28723E-02 mylbfgs> Energy and RMS force= -1037.101178 0.4070813316E-02 after 1192 steps, step: 0.54469E-02 mylbfgs> Energy and RMS force= -1037.101191 0.5914124615E-02 after 1193 steps, step: 0.38239E-02 mylbfgs> Energy and RMS force= -1037.101206 0.3926683149E-02 after 1194 steps, step: 0.21467E-02 mylbfgs> Energy and RMS force= -1037.101235 0.3447675372E-02 after 1195 steps, step: 0.48601E-02 mylbfgs> Energy and RMS force= -1037.101253 0.3854740461E-02 after 1196 steps, step: 0.43068E-02 mylbfgs> Energy and RMS force= -1037.101257 0.1183067307E-01 after 1197 steps, step: 0.10942E-01 mylbfgs> Energy and RMS force= -1037.101294 0.3259471967E-02 after 1198 steps, step: 0.96343E-03 mylbfgs> Energy and RMS force= -1037.101304 0.2582974494E-02 after 1199 steps, step: 0.91694E-03 mylbfgs> Energy and RMS force= -1037.101319 0.3232698823E-02 after 1200 steps, step: 0.29735E-02 mylbfgs> Energy and RMS force= -1037.101331 0.7183703655E-02 after 1201 steps, step: 0.47162E-02 mylbfgs> Energy and RMS force= -1037.101348 0.3424423308E-02 after 1202 steps, step: 0.31577E-02 mylbfgs> Energy and RMS force= -1037.101360 0.2430224884E-02 after 1203 steps, step: 0.23735E-02 mylbfgs> Energy and RMS force= -1037.101369 0.2755877881E-02 after 1204 steps, step: 0.21389E-02 mylbfgs> Energy and RMS force= -1037.101379 0.5515871704E-02 after 1205 steps, step: 0.29867E-02 mylbfgs> Energy and RMS force= -1037.101392 0.2716125527E-02 after 1206 steps, step: 0.14837E-02 mylbfgs> Energy and RMS force= -1037.101402 0.2370670761E-02 after 1207 steps, step: 0.11603E-02 mylbfgs> Energy and RMS force= -1037.101413 0.2648575566E-02 after 1208 steps, step: 0.16304E-02 mylbfgs> Energy and RMS force= -1037.101429 0.3068906516E-02 after 1209 steps, step: 0.35614E-02 mylbfgs> Energy and RMS force= -1037.101416 0.1130309505E-01 after 1210 steps, step: 0.70474E-02 mylbfgs> Energy and RMS force= -1037.101454 0.2472223128E-02 after 1211 steps, step: 0.17701E-02 mylbfgs> Energy and RMS force= -1037.101460 0.1983721134E-02 after 1212 steps, step: 0.75839E-03 mylbfgs> Energy and RMS force= -1037.101471 0.3311856743E-02 after 1213 steps, step: 0.21372E-02 mylbfgs> Energy and RMS force= -1037.101477 0.5550241518E-02 after 1214 steps, step: 0.28202E-02 mylbfgs> Energy and RMS force= -1037.101487 0.2683846249E-02 after 1215 steps, step: 0.82503E-03 mylbfgs> Energy and RMS force= -1037.101496 0.2256135093E-02 after 1216 steps, step: 0.16879E-02 mylbfgs> Energy and RMS force= -1037.101503 0.2801306306E-02 after 1217 steps, step: 0.18583E-02 mylbfgs> Energy and RMS force= -1037.101522 0.3202837621E-02 after 1218 steps, step: 0.38228E-02 mylbfgs> Energy and RMS force= -1037.101470 0.1892000083E-01 after 1219 steps, step: 0.69513E-02 mylbfgs> Energy and RMS force= -1037.101541 0.2773144013E-02 after 1220 steps, step: 0.22559E-02 mylbfgs> Energy and RMS force= -1037.101546 0.1964065167E-02 after 1221 steps, step: 0.45321E-03 mylbfgs> Energy and RMS force= -1037.101557 0.2386498463E-02 after 1222 steps, step: 0.15172E-02 mylbfgs> Energy and RMS force= -1037.101567 0.2732155946E-02 after 1223 steps, step: 0.17302E-02 mylbfgs> Energy and RMS force= -1037.101562 0.9798724447E-02 after 1224 steps, step: 0.65121E-02 mylbfgs> Energy and RMS force= -1037.101589 0.2129386063E-02 after 1225 steps, step: 0.13458E-02 mylbfgs> Energy and RMS force= -1037.101593 0.1783525975E-02 after 1226 steps, step: 0.65898E-03 mylbfgs> Energy and RMS force= -1037.101603 0.2473151813E-02 after 1227 steps, step: 0.29457E-02 mylbfgs> Energy and RMS force= -1037.101606 0.6388988307E-02 after 1228 steps, step: 0.38943E-02 mylbfgs> Energy and RMS force= -1037.101617 0.2698306082E-02 after 1229 steps, step: 0.12058E-02 mylbfgs> Energy and RMS force= -1037.101624 0.2046378570E-02 after 1230 steps, step: 0.16486E-02 mylbfgs> Energy and RMS force= -1037.101630 0.2671572280E-02 after 1231 steps, step: 0.19561E-02 mylbfgs> Energy and RMS force= -1037.101642 0.2989845769E-02 after 1232 steps, step: 0.30607E-02 mylbfgs> Energy and RMS force= -1037.101652 0.7773324387E-02 after 1233 steps, step: 0.55246E-02 mylbfgs> Energy and RMS force= -1037.101670 0.2433297307E-02 after 1234 steps, step: 0.23506E-02 mylbfgs> Energy and RMS force= -1037.101676 0.1792556632E-02 after 1235 steps, step: 0.45870E-03 mylbfgs> Energy and RMS force= -1037.101685 0.2417475388E-02 after 1236 steps, step: 0.11646E-02 mylbfgs> Energy and RMS force= -1037.101690 0.5648006212E-02 after 1237 steps, step: 0.30314E-02 mylbfgs> Energy and RMS force= -1037.101700 0.2842336699E-02 after 1238 steps, step: 0.11603E-02 mylbfgs> Energy and RMS force= -1037.101710 0.1935387198E-02 after 1239 steps, step: 0.22691E-02 mylbfgs> Energy and RMS force= -1037.101715 0.2311654893E-02 after 1240 steps, step: 0.17821E-02 mylbfgs> Energy and RMS force= -1037.101726 0.4065214389E-02 after 1241 steps, step: 0.27047E-02 mylbfgs> Energy and RMS force= -1037.101738 0.2773229664E-02 after 1242 steps, step: 0.30757E-02 mylbfgs> Energy and RMS force= -1037.101748 0.2275589599E-02 after 1243 steps, step: 0.10247E-02 mylbfgs> Energy and RMS force= -1037.101759 0.3917685527E-02 after 1244 steps, step: 0.18972E-02 mylbfgs> Energy and RMS force= -1037.101769 0.3177140400E-02 after 1245 steps, step: 0.13963E-02 mylbfgs> Energy and RMS force= -1037.101778 0.3059119316E-02 after 1246 steps, step: 0.18307E-02 mylbfgs> Energy and RMS force= -1037.101793 0.3966400644E-02 after 1247 steps, step: 0.48204E-02 mylbfgs> Energy and RMS force= -1037.101798 0.5574482427E-02 after 1248 steps, step: 0.39474E-02 mylbfgs> Energy and RMS force= -1037.101807 0.2618451971E-02 after 1249 steps, step: 0.12242E-02 mylbfgs> Energy and RMS force= -1037.101815 0.2073460911E-02 after 1250 steps, step: 0.18345E-02 mylbfgs> Energy and RMS force= -1037.101823 0.2779165806E-02 after 1251 steps, step: 0.25211E-02 mylbfgs> Energy and RMS force= -1037.101836 0.2920828536E-02 after 1252 steps, step: 0.32666E-02 mylbfgs> Energy and RMS force= -1037.101824 0.1202271223E-01 after 1253 steps, step: 0.73131E-02 mylbfgs> Energy and RMS force= -1037.101858 0.2581628340E-02 after 1254 steps, step: 0.13753E-02 mylbfgs> Energy and RMS force= -1037.101864 0.1858913823E-02 after 1255 steps, step: 0.16302E-02 mylbfgs> Energy and RMS force= -1037.101875 0.2506164366E-02 after 1256 steps, step: 0.41078E-02 mylbfgs> Energy and RMS force= -1037.101886 0.2712914113E-02 after 1257 steps, step: 0.32109E-02 mylbfgs> Energy and RMS force= -1037.101873 0.1061393710E-01 after 1258 steps, step: 0.74080E-02 mylbfgs> Energy and RMS force= -1037.101902 0.1824430791E-02 after 1259 steps, step: 0.26360E-02 mylbfgs> Energy and RMS force= -1037.101905 0.1630998576E-02 after 1260 steps, step: 0.49133E-03 mylbfgs> Energy and RMS force= -1037.101914 0.2278159866E-02 after 1261 steps, step: 0.17389E-02 mylbfgs> Energy and RMS force= -1037.101921 0.4379742751E-02 after 1262 steps, step: 0.30783E-02 mylbfgs> Energy and RMS force= -1037.101932 0.2603446965E-02 after 1263 steps, step: 0.35165E-02 mylbfgs> Energy and RMS force= -1037.101942 0.2135029874E-02 after 1264 steps, step: 0.42340E-02 mylbfgs> Energy and RMS force= -1037.101953 0.3150817960E-02 after 1265 steps, step: 0.38447E-02 mylbfgs> Energy and RMS force= -1037.101962 0.5380862604E-02 after 1266 steps, step: 0.46414E-02 mylbfgs> Energy and RMS force= -1037.101974 0.2937345014E-02 after 1267 steps, step: 0.10758E-02 mylbfgs> Energy and RMS force= -1037.101985 0.2548067560E-02 after 1268 steps, step: 0.30705E-02 mylbfgs> Energy and RMS force= -1037.101993 0.2904218942E-02 after 1269 steps, step: 0.15939E-02 mylbfgs> Energy and RMS force= -1037.102002 0.6080011969E-02 after 1270 steps, step: 0.34690E-02 mylbfgs> Energy and RMS force= -1037.102014 0.2492713228E-02 after 1271 steps, step: 0.17339E-02 mylbfgs> Energy and RMS force= -1037.102020 0.2081870703E-02 after 1272 steps, step: 0.26229E-02 mylbfgs> Energy and RMS force= -1037.102028 0.2376942644E-02 after 1273 steps, step: 0.25097E-02 mylbfgs> Energy and RMS force= -1037.102039 0.2874764052E-02 after 1274 steps, step: 0.32044E-02 mylbfgs> Energy and RMS force= -1037.102040 0.7624442026E-02 after 1275 steps, step: 0.56692E-02 mylbfgs> Energy and RMS force= -1037.102058 0.2277064173E-02 after 1276 steps, step: 0.22494E-02 mylbfgs> Energy and RMS force= -1037.102064 0.2060309750E-02 after 1277 steps, step: 0.68349E-03 mylbfgs> Energy and RMS force= -1037.102074 0.2763890699E-02 after 1278 steps, step: 0.11715E-02 mylbfgs> Energy and RMS force= -1037.102089 0.3603883598E-02 after 1279 steps, step: 0.46390E-02 mylbfgs> Energy and RMS force= -1037.102101 0.5255527609E-02 after 1280 steps, step: 0.92935E-02 mylbfgs> Energy and RMS force= -1037.102115 0.2544015137E-02 after 1281 steps, step: 0.16497E-02 mylbfgs> Energy and RMS force= -1037.102125 0.2841173838E-02 after 1282 steps, step: 0.35842E-02 mylbfgs> Energy and RMS force= -1037.102137 0.3442269722E-02 after 1283 steps, step: 0.34575E-02 mylbfgs> Energy and RMS force= -1037.102145 0.8027447594E-02 after 1284 steps, step: 0.61133E-02 mylbfgs> Energy and RMS force= -1037.102165 0.2919609057E-02 after 1285 steps, step: 0.42853E-02 mylbfgs> Energy and RMS force= -1037.102174 0.2278444681E-02 after 1286 steps, step: 0.12852E-02 mylbfgs> Energy and RMS force= -1037.102184 0.3023854744E-02 after 1287 steps, step: 0.30215E-02 mylbfgs> Energy and RMS force= -1037.102199 0.3361891685E-02 after 1288 steps, step: 0.41665E-02 mylbfgs> Energy and RMS force= -1037.102194 0.1118034682E-01 after 1289 steps, step: 0.10976E-01 mylbfgs> Energy and RMS force= -1037.102228 0.2630657044E-02 after 1290 steps, step: 0.29487E-02 mylbfgs> Energy and RMS force= -1037.102235 0.2029467170E-02 after 1291 steps, step: 0.98193E-03 mylbfgs> Energy and RMS force= -1037.102247 0.2779545573E-02 after 1292 steps, step: 0.47311E-02 mylbfgs> Energy and RMS force= -1037.102260 0.3485033071E-02 after 1293 steps, step: 0.34978E-02 mylbfgs> Energy and RMS force= -1037.102271 0.5301318988E-02 after 1294 steps, step: 0.82510E-02 mylbfgs> Energy and RMS force= -1037.102285 0.2334698483E-02 after 1295 steps, step: 0.33316E-02 mylbfgs> Energy and RMS force= -1037.102294 0.2788549178E-02 after 1296 steps, step: 0.11809E-02 mylbfgs> Energy and RMS force= -1037.102306 0.3325929664E-02 after 1297 steps, step: 0.38290E-02 mylbfgs> Energy and RMS force= -1037.102311 0.8778708044E-02 after 1298 steps, step: 0.90343E-02 mylbfgs> Energy and RMS force= -1037.102333 0.2954391899E-02 after 1299 steps, step: 0.17424E-02 mylbfgs> Energy and RMS force= -1037.102342 0.2120691498E-02 after 1300 steps, step: 0.33750E-02 mylbfgs> Energy and RMS force= -1037.102353 0.3066421751E-02 after 1301 steps, step: 0.35646E-02 mylbfgs> Energy and RMS force= -1037.102369 0.3541044509E-02 after 1302 steps, step: 0.56014E-02 mylbfgs> Energy and RMS force= -1037.102365 0.1150127367E-01 after 1303 steps, step: 0.11341E-01 mylbfgs> Energy and RMS force= -1037.102401 0.2958143374E-02 after 1304 steps, step: 0.29454E-02 mylbfgs> Energy and RMS force= -1037.102410 0.2258879300E-02 after 1305 steps, step: 0.94160E-03 mylbfgs> Energy and RMS force= -1037.102424 0.3259490185E-02 after 1306 steps, step: 0.21587E-02 mylbfgs> Energy and RMS force= -1037.102439 0.4357395986E-02 after 1307 steps, step: 0.37691E-02 mylbfgs> Energy and RMS force= -1037.102457 0.4074531577E-02 after 1308 steps, step: 0.77158E-02 mylbfgs> Energy and RMS force= -1037.102471 0.2522910107E-02 after 1309 steps, step: 0.27413E-02 mylbfgs> Energy and RMS force= -1037.102483 0.3122092677E-02 after 1310 steps, step: 0.38714E-02 mylbfgs> Energy and RMS force= -1037.102495 0.3743273970E-02 after 1311 steps, step: 0.26204E-02 mylbfgs> Energy and RMS force= -1037.102511 0.4524023485E-02 after 1312 steps, step: 0.46015E-02 mylbfgs> Energy and RMS force= -1037.102523 0.3213905698E-02 after 1313 steps, step: 0.41548E-02 mylbfgs> Energy and RMS force= -1037.102532 0.2670327375E-02 after 1314 steps, step: 0.15385E-02 mylbfgs> Energy and RMS force= -1037.102544 0.2901631182E-02 after 1315 steps, step: 0.28700E-02 mylbfgs> Energy and RMS force= -1037.102559 0.4224366089E-02 after 1316 steps, step: 0.72937E-02 mylbfgs> Energy and RMS force= -1037.102575 0.3516802952E-02 after 1317 steps, step: 0.94678E-02 mylbfgs> Energy and RMS force= -1037.102588 0.2940525144E-02 after 1318 steps, step: 0.35946E-02 mylbfgs> Energy and RMS force= -1037.102600 0.3054898880E-02 after 1319 steps, step: 0.45808E-02 mylbfgs> Energy and RMS force= -1037.102612 0.3343744975E-02 after 1320 steps, step: 0.35119E-02 mylbfgs> Energy and RMS force= -1037.102630 0.4088196331E-02 after 1321 steps, step: 0.44707E-02 mylbfgs> Energy and RMS force= -1037.102643 0.4152956401E-02 after 1322 steps, step: 0.32595E-02 mylbfgs> Energy and RMS force= -1037.102653 0.2962575404E-02 after 1323 steps, step: 0.32890E-02 mylbfgs> Energy and RMS force= -1037.102668 0.2827670698E-02 after 1324 steps, step: 0.24304E-02 mylbfgs> Energy and RMS force= -1037.102683 0.3704041552E-02 after 1325 steps, step: 0.46548E-02 mylbfgs> Energy and RMS force= -1037.102702 0.4390260084E-02 after 1326 steps, step: 0.11508E-01 mylbfgs> Energy and RMS force= -1037.102719 0.3759475278E-02 after 1327 steps, step: 0.34815E-02 mylbfgs> Energy and RMS force= -1037.102735 0.3347754051E-02 after 1328 steps, step: 0.25073E-02 mylbfgs> Energy and RMS force= -1037.102755 0.4411472992E-02 after 1329 steps, step: 0.68459E-02 mylbfgs> Energy and RMS force= -1037.102770 0.5175149013E-02 after 1330 steps, step: 0.62468E-02 mylbfgs> Energy and RMS force= -1037.102785 0.3210787992E-02 after 1331 steps, step: 0.15708E-02 mylbfgs> Energy and RMS force= -1037.102801 0.3123458182E-02 after 1332 steps, step: 0.47284E-02 mylbfgs> Energy and RMS force= -1037.102815 0.3466613380E-02 after 1333 steps, step: 0.34561E-02 mylbfgs> Energy and RMS force= -1037.102829 0.7677585565E-02 after 1334 steps, step: 0.92249E-02 mylbfgs> Energy and RMS force= -1037.102851 0.3182310300E-02 after 1335 steps, step: 0.36804E-02 mylbfgs> Energy and RMS force= -1037.102861 0.2820653505E-02 after 1336 steps, step: 0.14465E-02 mylbfgs> Energy and RMS force= -1037.102879 0.3486479600E-02 after 1337 steps, step: 0.19566E-02 mylbfgs> Energy and RMS force= -1037.102897 0.6268773482E-02 after 1338 steps, step: 0.62990E-02 mylbfgs> Energy and RMS force= -1037.102919 0.3875064178E-02 after 1339 steps, step: 0.46148E-02 mylbfgs> Energy and RMS force= -1037.102938 0.2928331437E-02 after 1340 steps, step: 0.72417E-02 mylbfgs> Energy and RMS force= -1037.102954 0.3944789434E-02 after 1341 steps, step: 0.88507E-02 mylbfgs> Energy and RMS force= -1037.102970 0.4220538712E-02 after 1342 steps, step: 0.60881E-02 mylbfgs> Energy and RMS force= -1037.102989 0.3408946423E-02 after 1343 steps, step: 0.41901E-02 mylbfgs> Energy and RMS force= -1037.103010 0.3606899389E-02 after 1344 steps, step: 0.67438E-02 mylbfgs> Energy and RMS force= -1037.103024 0.4379005556E-02 after 1345 steps, step: 0.35081E-02 mylbfgs> Energy and RMS force= -1037.103038 0.3127482528E-02 after 1346 steps, step: 0.21420E-02 mylbfgs> Energy and RMS force= -1037.103054 0.2780580330E-02 after 1347 steps, step: 0.64303E-02 mylbfgs> Energy and RMS force= -1037.103068 0.3693202772E-02 after 1348 steps, step: 0.40712E-02 mylbfgs> Energy and RMS force= -1037.103088 0.3672404420E-02 after 1349 steps, step: 0.82928E-02 mylbfgs> Energy and RMS force= -1037.103106 0.4055634194E-02 after 1350 steps, step: 0.10238E-01 mylbfgs> Energy and RMS force= -1037.103124 0.3297194845E-02 after 1351 steps, step: 0.28669E-02 mylbfgs> Energy and RMS force= -1037.103143 0.3835607007E-02 after 1352 steps, step: 0.24937E-02 mylbfgs> Energy and RMS force= -1037.103163 0.4719239811E-02 after 1353 steps, step: 0.69131E-02 mylbfgs> Energy and RMS force= -1037.103184 0.3602685977E-02 after 1354 steps, step: 0.47316E-02 mylbfgs> Energy and RMS force= -1037.103204 0.3441180066E-02 after 1355 steps, step: 0.77065E-02 mylbfgs> Energy and RMS force= -1037.103220 0.3741437769E-02 after 1356 steps, step: 0.94303E-02 mylbfgs> Energy and RMS force= -1037.103239 0.3253035186E-02 after 1357 steps, step: 0.54779E-02 mylbfgs> Energy and RMS force= -1037.103262 0.4242522087E-02 after 1358 steps, step: 0.71634E-02 mylbfgs> Energy and RMS force= -1037.103279 0.4493304650E-02 after 1359 steps, step: 0.48681E-02 mylbfgs> Energy and RMS force= -1037.103293 0.3043881352E-02 after 1360 steps, step: 0.12488E-02 mylbfgs> Energy and RMS force= -1037.103312 0.2762160857E-02 after 1361 steps, step: 0.25902E-02 mylbfgs> Energy and RMS force= -1037.103328 0.3312433643E-02 after 1362 steps, step: 0.51035E-02 mylbfgs> Energy and RMS force= -1037.103347 0.5952037019E-02 after 1363 steps, step: 0.12008E-01 mylbfgs> Energy and RMS force= -1037.103366 0.3220895715E-02 after 1364 steps, step: 0.56346E-02 mylbfgs> Energy and RMS force= -1037.103376 0.2658993014E-02 after 1365 steps, step: 0.20383E-02 mylbfgs> Energy and RMS force= -1037.103394 0.2977288052E-02 after 1366 steps, step: 0.44805E-02 mylbfgs> Energy and RMS force= -1037.103403 0.6574820453E-02 after 1367 steps, step: 0.70583E-02 mylbfgs> Energy and RMS force= -1037.103421 0.2905420384E-02 after 1368 steps, step: 0.15246E-02 mylbfgs> Energy and RMS force= -1037.103432 0.2291178608E-02 after 1369 steps, step: 0.23312E-02 mylbfgs> Energy and RMS force= -1037.103442 0.2815763301E-02 after 1370 steps, step: 0.31125E-02 mylbfgs> Energy and RMS force= -1037.103461 0.3867223933E-02 after 1371 steps, step: 0.54016E-02 mylbfgs> Energy and RMS force= -1037.103470 0.6067077892E-02 after 1372 steps, step: 0.96863E-02 mylbfgs> Energy and RMS force= -1037.103488 0.2291717915E-02 after 1373 steps, step: 0.16866E-02 mylbfgs> Energy and RMS force= -1037.103497 0.2393472014E-02 after 1374 steps, step: 0.19252E-02 mylbfgs> Energy and RMS force= -1037.103509 0.2922789513E-02 after 1375 steps, step: 0.34389E-02 mylbfgs> Energy and RMS force= -1037.103529 0.4466779131E-02 after 1376 steps, step: 0.83509E-02 mylbfgs> Energy and RMS force= -1037.103542 0.4662203726E-02 after 1377 steps, step: 0.11954E-01 mylbfgs> Energy and RMS force= -1037.103555 0.2163396865E-02 after 1378 steps, step: 0.19832E-02 mylbfgs> Energy and RMS force= -1037.103564 0.2456608208E-02 after 1379 steps, step: 0.18540E-02 mylbfgs> Energy and RMS force= -1037.103576 0.3011227843E-02 after 1380 steps, step: 0.34367E-02 mylbfgs> Energy and RMS force= -1037.103589 0.7192093458E-02 after 1381 steps, step: 0.86100E-02 mylbfgs> Energy and RMS force= -1037.103611 0.2711274584E-02 after 1382 steps, step: 0.65065E-02 mylbfgs> Energy and RMS force= -1037.103620 0.2189773693E-02 after 1383 steps, step: 0.17209E-02 mylbfgs> Energy and RMS force= -1037.103633 0.2616802051E-02 after 1384 steps, step: 0.45733E-02 mylbfgs> Energy and RMS force= -1037.103646 0.4324800420E-02 after 1385 steps, step: 0.49369E-02 mylbfgs> Energy and RMS force= -1037.103661 0.2685500716E-02 after 1386 steps, step: 0.48284E-02 mylbfgs> Energy and RMS force= -1037.103672 0.2130449339E-02 after 1387 steps, step: 0.33855E-02 mylbfgs> Energy and RMS force= -1037.103684 0.3267232343E-02 after 1388 steps, step: 0.34431E-02 mylbfgs> Energy and RMS force= -1037.103695 0.3356769006E-02 after 1389 steps, step: 0.20060E-02 mylbfgs> Energy and RMS force= -1037.103708 0.2864330778E-02 after 1390 steps, step: 0.65299E-02 mylbfgs> Energy and RMS force= -1037.103726 0.4573685430E-02 after 1391 steps, step: 0.11302E-01 mylbfgs> Energy and RMS force= -1037.103739 0.3552205612E-02 after 1392 steps, step: 0.25310E-02 mylbfgs> Energy and RMS force= -1037.103750 0.2914617025E-02 after 1393 steps, step: 0.56321E-02 mylbfgs> Energy and RMS force= -1037.103772 0.3033413902E-02 after 1394 steps, step: 0.79642E-02 mylbfgs> Energy and RMS force= -1037.103782 0.5191602157E-02 after 1395 steps, step: 0.41085E-02 mylbfgs> Energy and RMS force= -1037.103794 0.3173142621E-02 after 1396 steps, step: 0.75588E-02 mylbfgs> Energy and RMS force= -1037.103813 0.2369282274E-02 after 1397 steps, step: 0.45473E-02 mylbfgs> Energy and RMS force= -1037.103823 0.2654434710E-02 after 1398 steps, step: 0.37300E-02 mylbfgs> Energy and RMS force= -1037.103831 0.7060487822E-02 after 1399 steps, step: 0.74521E-02 mylbfgs> Energy and RMS force= -1037.103850 0.2410020770E-02 after 1400 steps, step: 0.21443E-02 mylbfgs> Energy and RMS force= -1037.103857 0.1975342111E-02 after 1401 steps, step: 0.14091E-02 mylbfgs> Energy and RMS force= -1037.103867 0.2476365916E-02 after 1402 steps, step: 0.19298E-02 mylbfgs> Energy and RMS force= -1037.103881 0.3992245666E-02 after 1403 steps, step: 0.50096E-02 mylbfgs> Energy and RMS force= -1037.103897 0.2914711661E-02 after 1404 steps, step: 0.54610E-02 mylbfgs> Energy and RMS force= -1037.103909 0.2536575440E-02 after 1405 steps, step: 0.32069E-02 mylbfgs> Energy and RMS force= -1037.103921 0.2642479022E-02 after 1406 steps, step: 0.43960E-02 mylbfgs> Energy and RMS force= -1037.103934 0.2921115178E-02 after 1407 steps, step: 0.26095E-02 mylbfgs> Energy and RMS force= -1037.103949 0.4592417099E-02 after 1408 steps, step: 0.61716E-02 mylbfgs> Energy and RMS force= -1037.103962 0.2997383297E-02 after 1409 steps, step: 0.35053E-02 mylbfgs> Energy and RMS force= -1037.103969 0.2313924121E-02 after 1410 steps, step: 0.18354E-02 mylbfgs> Energy and RMS force= -1037.103981 0.2253599028E-02 after 1411 steps, step: 0.39271E-02 mylbfgs> Energy and RMS force= -1037.103992 0.5170795672E-02 after 1412 steps, step: 0.75039E-02 mylbfgs> Energy and RMS force= -1037.104006 0.2723103430E-02 after 1413 steps, step: 0.50558E-02 mylbfgs> Energy and RMS force= -1037.104016 0.2104974114E-02 after 1414 steps, step: 0.35471E-02 mylbfgs> Energy and RMS force= -1037.104026 0.2534013218E-02 after 1415 steps, step: 0.35910E-02 mylbfgs> Energy and RMS force= -1037.104036 0.5378590952E-02 after 1416 steps, step: 0.72125E-02 mylbfgs> Energy and RMS force= -1037.104050 0.2664498851E-02 after 1417 steps, step: 0.19069E-02 mylbfgs> Energy and RMS force= -1037.104061 0.2282209107E-02 after 1418 steps, step: 0.17912E-02 mylbfgs> Energy and RMS force= -1037.104071 0.2590706734E-02 after 1419 steps, step: 0.24609E-02 mylbfgs> Energy and RMS force= -1037.104082 0.5343304439E-02 after 1420 steps, step: 0.58730E-02 mylbfgs> Energy and RMS force= -1037.104097 0.2487338231E-02 after 1421 steps, step: 0.30334E-02 mylbfgs> Energy and RMS force= -1037.104106 0.2012831231E-02 after 1422 steps, step: 0.20297E-02 mylbfgs> Energy and RMS force= -1037.104116 0.2597148211E-02 after 1423 steps, step: 0.27457E-02 mylbfgs> Energy and RMS force= -1037.104123 0.5078121468E-02 after 1424 steps, step: 0.42668E-02 mylbfgs> Energy and RMS force= -1037.104135 0.2477706901E-02 after 1425 steps, step: 0.14859E-02 mylbfgs> Energy and RMS force= -1037.104144 0.2011255065E-02 after 1426 steps, step: 0.21156E-02 mylbfgs> Energy and RMS force= -1037.104152 0.2407793870E-02 after 1427 steps, step: 0.18475E-02 mylbfgs> Energy and RMS force= -1037.104165 0.4126401785E-02 after 1428 steps, step: 0.41127E-02 mylbfgs> Energy and RMS force= -1037.104178 0.2895281625E-02 after 1429 steps, step: 0.50012E-02 mylbfgs> Energy and RMS force= -1037.104187 0.1958753028E-02 after 1430 steps, step: 0.21187E-02 mylbfgs> Energy and RMS force= -1037.104199 0.2716732581E-02 after 1431 steps, step: 0.50267E-02 mylbfgs> Energy and RMS force= -1037.104207 0.4032861621E-02 after 1432 steps, step: 0.41140E-02 mylbfgs> Energy and RMS force= -1037.104217 0.2869640643E-02 after 1433 steps, step: 0.25363E-02 mylbfgs> Energy and RMS force= -1037.104232 0.2579579597E-02 after 1434 steps, step: 0.55622E-02 mylbfgs> Energy and RMS force= -1037.104238 0.3232641426E-02 after 1435 steps, step: 0.20416E-02 mylbfgs> Energy and RMS force= -1037.104244 0.2424358146E-02 after 1436 steps, step: 0.72543E-03 mylbfgs> Energy and RMS force= -1037.104259 0.2142979748E-02 after 1437 steps, step: 0.33898E-02 mylbfgs> Energy and RMS force= -1037.104264 0.3346266834E-02 after 1438 steps, step: 0.24630E-02 mylbfgs> Energy and RMS force= -1037.104270 0.2444674726E-02 after 1439 steps, step: 0.16806E-02 mylbfgs> Energy and RMS force= -1037.104283 0.1867456949E-02 after 1440 steps, step: 0.46583E-02 mylbfgs> Energy and RMS force= -1037.104289 0.2794905090E-02 after 1441 steps, step: 0.24371E-02 mylbfgs> Energy and RMS force= -1037.104297 0.2270694798E-02 after 1442 steps, step: 0.21228E-02 mylbfgs> Energy and RMS force= -1037.104307 0.3607979701E-02 after 1443 steps, step: 0.31680E-02 mylbfgs> Energy and RMS force= -1037.104316 0.2272596551E-02 after 1444 steps, step: 0.18805E-02 mylbfgs> Energy and RMS force= -1037.104322 0.2003632670E-02 after 1445 steps, step: 0.10905E-02 mylbfgs> Energy and RMS force= -1037.104333 0.2930816744E-02 after 1446 steps, step: 0.49021E-02 mylbfgs> Energy and RMS force= -1037.104340 0.4218112164E-02 after 1447 steps, step: 0.50909E-02 mylbfgs> Energy and RMS force= -1037.104348 0.2282010876E-02 after 1448 steps, step: 0.15654E-02 mylbfgs> Energy and RMS force= -1037.104357 0.1841166387E-02 after 1449 steps, step: 0.36249E-02 mylbfgs> Energy and RMS force= -1037.104364 0.2177954101E-02 after 1450 steps, step: 0.35118E-02 mylbfgs> Energy and RMS force= -1037.104372 0.5252320845E-02 after 1451 steps, step: 0.76363E-02 mylbfgs> Energy and RMS force= -1037.104383 0.1811969242E-02 after 1452 steps, step: 0.32794E-02 mylbfgs> Energy and RMS force= -1037.104387 0.1447722544E-02 after 1453 steps, step: 0.49940E-03 mylbfgs> Energy and RMS force= -1037.104394 0.1999034486E-02 after 1454 steps, step: 0.15602E-02 mylbfgs> Energy and RMS force= -1037.104400 0.3902383705E-02 after 1455 steps, step: 0.34111E-02 mylbfgs> Energy and RMS force= -1037.104407 0.2145448607E-02 after 1456 steps, step: 0.24775E-02 mylbfgs> Energy and RMS force= -1037.104414 0.1621653848E-02 after 1457 steps, step: 0.30967E-02 mylbfgs> Energy and RMS force= -1037.104420 0.2025182211E-02 after 1458 steps, step: 0.27140E-02 mylbfgs> Energy and RMS force= -1037.104427 0.3693562440E-02 after 1459 steps, step: 0.42534E-02 mylbfgs> Energy and RMS force= -1037.104435 0.1970182606E-02 after 1460 steps, step: 0.16428E-02 mylbfgs> Energy and RMS force= -1037.104440 0.1486927676E-02 after 1461 steps, step: 0.54836E-03 mylbfgs> Energy and RMS force= -1037.104445 0.1944866788E-02 after 1462 steps, step: 0.12618E-02 mylbfgs> Energy and RMS force= -1037.104450 0.2798067486E-02 after 1463 steps, step: 0.15060E-02 mylbfgs> Energy and RMS force= -1037.104455 0.1869992866E-02 after 1464 steps, step: 0.17703E-02 mylbfgs> Energy and RMS force= -1037.104461 0.1542278156E-02 after 1465 steps, step: 0.32424E-02 mylbfgs> Energy and RMS force= -1037.104464 0.2063767706E-02 after 1466 steps, step: 0.18399E-02 mylbfgs> Energy and RMS force= -1037.104468 0.1823026067E-02 after 1467 steps, step: 0.16044E-02 mylbfgs> Energy and RMS force= -1037.104475 0.3435283550E-02 after 1468 steps, step: 0.29705E-02 mylbfgs> Energy and RMS force= -1037.104481 0.2226000659E-02 after 1469 steps, step: 0.10741E-02 mylbfgs> Energy and RMS force= -1037.104484 0.1528048445E-02 after 1470 steps, step: 0.54965E-03 mylbfgs> Energy and RMS force= -1037.104491 0.1421723434E-02 after 1471 steps, step: 0.90981E-03 mylbfgs> Energy and RMS force= -1037.104496 0.2632911732E-02 after 1472 steps, step: 0.25375E-02 mylbfgs> Energy and RMS force= -1037.104503 0.1974216281E-02 after 1473 steps, step: 0.41726E-02 mylbfgs> Energy and RMS force= -1037.104509 0.1779837887E-02 after 1474 steps, step: 0.27709E-02 mylbfgs> Energy and RMS force= -1037.104515 0.2077999707E-02 after 1475 steps, step: 0.33844E-02 mylbfgs> Energy and RMS force= -1037.104521 0.1858744045E-02 after 1476 steps, step: 0.17940E-02 mylbfgs> Energy and RMS force= -1037.104527 0.1730043018E-02 after 1477 steps, step: 0.11031E-02 mylbfgs> Energy and RMS force= -1037.104531 0.3036530326E-02 after 1478 steps, step: 0.27486E-02 mylbfgs> Energy and RMS force= -1037.104536 0.1552583496E-02 after 1479 steps, step: 0.17365E-02 mylbfgs> Energy and RMS force= -1037.104539 0.1361895632E-02 after 1480 steps, step: 0.12994E-02 mylbfgs> Energy and RMS force= -1037.104543 0.1536056449E-02 after 1481 steps, step: 0.17000E-02 mylbfgs> Energy and RMS force= -1037.104546 0.3279200549E-02 after 1482 steps, step: 0.29454E-02 mylbfgs> Energy and RMS force= -1037.104551 0.1458655298E-02 after 1483 steps, step: 0.11357E-02 mylbfgs> Energy and RMS force= -1037.104555 0.1207525128E-02 after 1484 steps, step: 0.11442E-02 mylbfgs> Energy and RMS force= -1037.104558 0.1568208274E-02 after 1485 steps, step: 0.14697E-02 mylbfgs> Energy and RMS force= -1037.104563 0.2939672627E-02 after 1486 steps, step: 0.25996E-02 mylbfgs> Energy and RMS force= -1037.104568 0.1801117064E-02 after 1487 steps, step: 0.32509E-02 mylbfgs> Energy and RMS force= -1037.104574 0.1508541063E-02 after 1488 steps, step: 0.19305E-02 mylbfgs> Energy and RMS force= -1037.104580 0.2410100553E-02 after 1489 steps, step: 0.27201E-02 mylbfgs> Energy and RMS force= -1037.104586 0.2478164662E-02 after 1490 steps, step: 0.26376E-02 mylbfgs> Energy and RMS force= -1037.104592 0.1770230683E-02 after 1491 steps, step: 0.16633E-02 mylbfgs> Energy and RMS force= -1037.104599 0.2227918988E-02 after 1492 steps, step: 0.18682E-02 mylbfgs> Energy and RMS force= -1037.104602 0.2053425029E-02 after 1493 steps, step: 0.12514E-02 mylbfgs> Energy and RMS force= -1037.104606 0.1750614753E-02 after 1494 steps, step: 0.58534E-03 mylbfgs> Energy and RMS force= -1037.104614 0.2610023985E-02 after 1495 steps, step: 0.48140E-02 mylbfgs> Energy and RMS force= -1037.104617 0.2895712828E-02 after 1496 steps, step: 0.23908E-02 mylbfgs> Energy and RMS force= -1037.104620 0.1586156185E-02 after 1497 steps, step: 0.15663E-02 mylbfgs> Energy and RMS force= -1037.104624 0.1172742576E-02 after 1498 steps, step: 0.12604E-02 mylbfgs> Energy and RMS force= -1037.104628 0.1621593885E-02 after 1499 steps, step: 0.14388E-02 mylbfgs> Energy and RMS force= -1037.104634 0.1910006061E-02 after 1500 steps, step: 0.22439E-02 mylbfgs> Energy and RMS force= -1037.104628 0.6795149954E-02 after 1501 steps, step: 0.55160E-02 mylbfgs> Energy and RMS force= -1037.104642 0.1287034215E-02 after 1502 steps, step: 0.16969E-02 mylbfgs> Energy and RMS force= -1037.104644 0.1076098532E-02 after 1503 steps, step: 0.60696E-03 mylbfgs> Energy and RMS force= -1037.104649 0.1446971423E-02 after 1504 steps, step: 0.15082E-02 mylbfgs> Energy and RMS force= -1037.104654 0.1866628965E-02 after 1505 steps, step: 0.19116E-02 mylbfgs> Energy and RMS force= -1037.104657 0.2831692966E-02 after 1506 steps, step: 0.45909E-02 mylbfgs> Energy and RMS force= -1037.104662 0.1254479442E-02 after 1507 steps, step: 0.16180E-02 mylbfgs> Energy and RMS force= -1037.104665 0.1336650193E-02 after 1508 steps, step: 0.10072E-02 mylbfgs> Energy and RMS force= -1037.104669 0.1631297417E-02 after 1509 steps, step: 0.20898E-02 mylbfgs> Energy and RMS force= -1037.104671 0.4202470855E-02 after 1510 steps, step: 0.36910E-02 mylbfgs> Energy and RMS force= -1037.104677 0.1504693840E-02 after 1511 steps, step: 0.12614E-02 mylbfgs> Energy and RMS force= -1037.104680 0.1108400880E-02 after 1512 steps, step: 0.10970E-02 mylbfgs> Energy and RMS force= -1037.104683 0.1426355649E-02 after 1513 steps, step: 0.18130E-02 mylbfgs> Energy and RMS force= -1037.104687 0.1687968898E-02 after 1514 steps, step: 0.19187E-02 mylbfgs> Energy and RMS force= -1037.104688 0.4332888468E-02 after 1515 steps, step: 0.41713E-02 mylbfgs> Energy and RMS force= -1037.104696 0.1261911730E-02 after 1516 steps, step: 0.80328E-03 mylbfgs> Energy and RMS force= -1037.104698 0.1157645904E-02 after 1517 steps, step: 0.72526E-03 mylbfgs> Energy and RMS force= -1037.104702 0.1611756247E-02 after 1518 steps, step: 0.12178E-02 mylbfgs> Energy and RMS force= -1037.104707 0.2399199914E-02 after 1519 steps, step: 0.23994E-02 mylbfgs> Energy and RMS force= -1037.104712 0.1811491518E-02 after 1520 steps, step: 0.41843E-02 mylbfgs> Energy and RMS force= -1037.104716 0.1329834253E-02 after 1521 steps, step: 0.25894E-02 mylbfgs> Energy and RMS force= -1037.104721 0.1702012658E-02 after 1522 steps, step: 0.34846E-02 mylbfgs> Energy and RMS force= -1037.104724 0.1777980347E-02 after 1523 steps, step: 0.15505E-02 mylbfgs> Energy and RMS force= -1037.104728 0.1512434302E-02 after 1524 steps, step: 0.22879E-02 mylbfgs> Energy and RMS force= -1037.104732 0.2786065675E-02 after 1525 steps, step: 0.29190E-02 mylbfgs> Energy and RMS force= -1037.104736 0.1526793089E-02 after 1526 steps, step: 0.86335E-03 mylbfgs> Energy and RMS force= -1037.104739 0.1403886124E-02 after 1527 steps, step: 0.64669E-03 mylbfgs> Energy and RMS force= -1037.104744 0.1564662503E-02 after 1528 steps, step: 0.15824E-02 mylbfgs> Energy and RMS force= -1037.104747 0.3182010566E-02 after 1529 steps, step: 0.27030E-02 mylbfgs> Energy and RMS force= -1037.104752 0.1642225523E-02 after 1530 steps, step: 0.19970E-02 mylbfgs> Energy and RMS force= -1037.104756 0.1273081086E-02 after 1531 steps, step: 0.27128E-02 mylbfgs> Energy and RMS force= -1037.104759 0.1439933687E-02 after 1532 steps, step: 0.24197E-02 mylbfgs> Energy and RMS force= -1037.104762 0.2874873772E-02 after 1533 steps, step: 0.38733E-02 mylbfgs> Energy and RMS force= -1037.104767 0.1342014120E-02 after 1534 steps, step: 0.13997E-02 mylbfgs> Energy and RMS force= -1037.104770 0.1131833026E-02 after 1535 steps, step: 0.69884E-03 mylbfgs> Energy and RMS force= -1037.104773 0.1513287355E-02 after 1536 steps, step: 0.11669E-02 mylbfgs> Energy and RMS force= -1037.104776 0.3070557399E-02 after 1537 steps, step: 0.25385E-02 mylbfgs> Energy and RMS force= -1037.104780 0.1562220840E-02 after 1538 steps, step: 0.17572E-02 mylbfgs> Energy and RMS force= -1037.104784 0.1348477569E-02 after 1539 steps, step: 0.31647E-02 mylbfgs> Energy and RMS force= -1037.104788 0.1616164879E-02 after 1540 steps, step: 0.31612E-02 mylbfgs> Energy and RMS force= -1037.104794 0.2357202033E-02 after 1541 steps, step: 0.53237E-02 mylbfgs> Energy and RMS force= -1037.104799 0.2510173274E-02 after 1542 steps, step: 0.68212E-02 mylbfgs> Energy and RMS force= -1037.104804 0.1282436062E-02 after 1543 steps, step: 0.12085E-02 mylbfgs> Energy and RMS force= -1037.104808 0.1474249804E-02 after 1544 steps, step: 0.13008E-02 mylbfgs> Energy and RMS force= -1037.104811 0.1775752567E-02 after 1545 steps, step: 0.11319E-02 mylbfgs> Energy and RMS force= -1037.104815 0.3132150998E-02 after 1546 steps, step: 0.35668E-02 mylbfgs> Energy and RMS force= -1037.104820 0.1336716968E-02 after 1547 steps, step: 0.18554E-02 mylbfgs> Energy and RMS force= -1037.104823 0.1312910234E-02 after 1548 steps, step: 0.15081E-02 mylbfgs> Energy and RMS force= -1037.104827 0.1717669708E-02 after 1549 steps, step: 0.23933E-02 mylbfgs> Energy and RMS force= -1037.104831 0.3383085640E-02 after 1550 steps, step: 0.32405E-02 mylbfgs> Energy and RMS force= -1037.104837 0.1653325898E-02 after 1551 steps, step: 0.14208E-02 mylbfgs> Energy and RMS force= -1037.104841 0.1230586854E-02 after 1552 steps, step: 0.20371E-02 mylbfgs> Energy and RMS force= -1037.104844 0.1500889452E-02 after 1553 steps, step: 0.23156E-02 mylbfgs> Energy and RMS force= -1037.104848 0.2544241736E-02 after 1554 steps, step: 0.27776E-02 mylbfgs> Energy and RMS force= -1037.104853 0.1671783303E-02 after 1555 steps, step: 0.24246E-02 mylbfgs> Energy and RMS force= -1037.104857 0.1209047481E-02 after 1556 steps, step: 0.16255E-02 mylbfgs> Energy and RMS force= -1037.104860 0.1707807829E-02 after 1557 steps, step: 0.36595E-02 mylbfgs> Energy and RMS force= -1037.104863 0.1823814471E-02 after 1558 steps, step: 0.18657E-02 mylbfgs> Energy and RMS force= -1037.104867 0.1557405890E-02 after 1559 steps, step: 0.13264E-02 mylbfgs> Energy and RMS force= -1037.104871 0.2319477255E-02 after 1560 steps, step: 0.30014E-02 mylbfgs> Energy and RMS force= -1037.104875 0.1635927043E-02 after 1561 steps, step: 0.10950E-02 mylbfgs> Energy and RMS force= -1037.104877 0.1389440279E-02 after 1562 steps, step: 0.71603E-03 mylbfgs> Energy and RMS force= -1037.104882 0.1630568479E-02 after 1563 steps, step: 0.18853E-02 mylbfgs> Energy and RMS force= -1037.104883 0.2688393898E-02 after 1564 steps, step: 0.19461E-02 mylbfgs> Energy and RMS force= -1037.104886 0.1277160503E-02 after 1565 steps, step: 0.83698E-03 mylbfgs> Energy and RMS force= -1037.104888 0.8966899293E-03 after 1566 steps, step: 0.16596E-02 mylbfgs> Energy and RMS force= -1037.104890 0.1138928563E-02 after 1567 steps, step: 0.15675E-02 mylbfgs> Energy and RMS force= -1037.104893 0.1208598578E-02 after 1568 steps, step: 0.15863E-02 mylbfgs> Energy and RMS force= -1037.104889 0.5513898168E-02 after 1569 steps, step: 0.31070E-02 mylbfgs> Energy and RMS force= -1037.104898 0.1031932294E-02 after 1570 steps, step: 0.93310E-03 mylbfgs> Energy and RMS force= -1037.104899 0.7696008749E-03 after 1571 steps, step: 0.60515E-03 mylbfgs> Energy and RMS force= -1037.104902 0.1006380422E-02 after 1572 steps, step: 0.11137E-02 mylbfgs> Energy and RMS force= -1037.104905 0.1409541132E-02 after 1573 steps, step: 0.10919E-02 mylbfgs> Energy and RMS force= -1037.104908 0.2498421060E-02 after 1574 steps, step: 0.33587E-02 mylbfgs> Energy and RMS force= -1037.104912 0.1152159311E-02 after 1575 steps, step: 0.21012E-02 mylbfgs> Energy and RMS force= -1037.104914 0.1245348102E-02 after 1576 steps, step: 0.21523E-02 mylbfgs> Energy and RMS force= -1037.104917 0.1487904406E-02 after 1577 steps, step: 0.27592E-02 mylbfgs> Energy and RMS force= -1037.104918 0.4185068485E-02 after 1578 steps, step: 0.53313E-02 mylbfgs> Energy and RMS force= -1037.104924 0.1372334380E-02 after 1579 steps, step: 0.65849E-03 mylbfgs> Energy and RMS force= -1037.104927 0.1002031688E-02 after 1580 steps, step: 0.89053E-03 mylbfgs> Energy and RMS force= -1037.104929 0.1227006973E-02 after 1581 steps, step: 0.12235E-02 mylbfgs> Energy and RMS force= -1037.104933 0.1558108938E-02 after 1582 steps, step: 0.17503E-02 mylbfgs> Energy and RMS force= -1037.104935 0.2712804137E-02 after 1583 steps, step: 0.41989E-02 mylbfgs> Energy and RMS force= -1037.104939 0.1031432038E-02 after 1584 steps, step: 0.79119E-03 mylbfgs> Energy and RMS force= -1037.104941 0.1043290084E-02 after 1585 steps, step: 0.87849E-03 mylbfgs> Energy and RMS force= -1037.104943 0.1258673004E-02 after 1586 steps, step: 0.12201E-02 mylbfgs> Energy and RMS force= -1037.104944 0.3155176478E-02 after 1587 steps, step: 0.19349E-02 mylbfgs> Energy and RMS force= -1037.104948 0.1123169471E-02 after 1588 steps, step: 0.80661E-03 mylbfgs> Energy and RMS force= -1037.104950 0.8539674962E-03 after 1589 steps, step: 0.11246E-02 mylbfgs> Energy and RMS force= -1037.104952 0.1062780547E-02 after 1590 steps, step: 0.15319E-02 mylbfgs> Energy and RMS force= -1037.104954 0.1407818333E-02 after 1591 steps, step: 0.15505E-02 mylbfgs> Energy and RMS force= -1037.104956 0.2066090298E-02 after 1592 steps, step: 0.25713E-02 mylbfgs> Energy and RMS force= -1037.104959 0.9533020684E-03 after 1593 steps, step: 0.11568E-02 mylbfgs> Energy and RMS force= -1037.104961 0.1060750924E-02 after 1594 steps, step: 0.15754E-02 mylbfgs> Energy and RMS force= -1037.104963 0.1259231170E-02 after 1595 steps, step: 0.14406E-02 mylbfgs> Energy and RMS force= -1037.104964 0.3232840975E-02 after 1596 steps, step: 0.29518E-02 mylbfgs> Energy and RMS force= -1037.104968 0.1069214629E-02 after 1597 steps, step: 0.77927E-03 mylbfgs> Energy and RMS force= -1037.104969 0.8683613900E-03 after 1598 steps, step: 0.99157E-03 mylbfgs> Energy and RMS force= -1037.104971 0.1160966532E-02 after 1599 steps, step: 0.15018E-02 mylbfgs> Energy and RMS force= -1037.104974 0.1400562181E-02 after 1600 steps, step: 0.14144E-02 mylbfgs> Energy and RMS force= -1037.104974 0.3833734166E-02 after 1601 steps, step: 0.32713E-02 mylbfgs> Energy and RMS force= -1037.104980 0.1063578698E-02 after 1602 steps, step: 0.90891E-03 mylbfgs> Energy and RMS force= -1037.104981 0.9259670147E-03 after 1603 steps, step: 0.10487E-02 mylbfgs> Energy and RMS force= -1037.104984 0.1233235341E-02 after 1604 steps, step: 0.16177E-02 mylbfgs> Energy and RMS force= -1037.104987 0.1817864539E-02 after 1605 steps, step: 0.18780E-02 mylbfgs> Energy and RMS force= -1037.104990 0.1352093900E-02 after 1606 steps, step: 0.30005E-02 mylbfgs> Energy and RMS force= -1037.104992 0.9876420200E-03 after 1607 steps, step: 0.12669E-02 mylbfgs> Energy and RMS force= -1037.104995 0.1473228395E-02 after 1608 steps, step: 0.19103E-02 mylbfgs> Energy and RMS force= -1037.104997 0.1721392221E-02 after 1609 steps, step: 0.99007E-03 mylbfgs> Energy and RMS force= -1037.105000 0.1303687269E-02 after 1610 steps, step: 0.75839E-03 mylbfgs> Energy and RMS force= -1037.105003 0.1621167460E-02 after 1611 steps, step: 0.26024E-02 mylbfgs> Energy and RMS force= -1037.105005 0.1781660353E-02 after 1612 steps, step: 0.15465E-02 mylbfgs> Energy and RMS force= -1037.105007 0.1433380099E-02 after 1613 steps, step: 0.64757E-03 mylbfgs> Energy and RMS force= -1037.105012 0.1604079682E-02 after 1614 steps, step: 0.31191E-02 mylbfgs> Energy and RMS force= -1037.105014 0.1750497736E-02 after 1615 steps, step: 0.13478E-02 mylbfgs> Energy and RMS force= -1037.105016 0.1465434830E-02 after 1616 steps, step: 0.43486E-03 mylbfgs> Energy and RMS force= -1037.105022 0.1891981367E-02 after 1617 steps, step: 0.41160E-02 mylbfgs> Energy and RMS force= -1037.105023 0.2660058966E-02 after 1618 steps, step: 0.32136E-02 mylbfgs> Energy and RMS force= -1037.105026 0.1277973147E-02 after 1619 steps, step: 0.11491E-02 mylbfgs> Energy and RMS force= -1037.105028 0.8778939308E-03 after 1620 steps, step: 0.92899E-03 mylbfgs> Energy and RMS force= -1037.105031 0.1332607162E-02 after 1621 steps, step: 0.21003E-02 mylbfgs> Energy and RMS force= -1037.105034 0.1350315401E-02 after 1622 steps, step: 0.31312E-02 mylbfgs> Energy and RMS force= -1037.105038 0.2809447250E-02 after 1623 steps, step: 0.43809E-02 mylbfgs> Energy and RMS force= -1037.105041 0.1534661311E-02 after 1624 steps, step: 0.36317E-02 mylbfgs> Energy and RMS force= -1037.105043 0.8470928826E-03 after 1625 steps, step: 0.11161E-02 mylbfgs> Energy and RMS force= -1037.105045 0.9361316736E-03 after 1626 steps, step: 0.16013E-02 mylbfgs> Energy and RMS force= -1037.105048 0.1510846357E-02 after 1627 steps, step: 0.10506E-02 mylbfgs> Energy and RMS force= -1037.105052 0.1737557484E-02 after 1628 steps, step: 0.23090E-02 mylbfgs> Energy and RMS force= -1037.105055 0.1691028849E-02 after 1629 steps, step: 0.24089E-02 mylbfgs> Energy and RMS force= -1037.105058 0.1148122910E-02 after 1630 steps, step: 0.27633E-02 mylbfgs> Energy and RMS force= -1037.105060 0.1277994182E-02 after 1631 steps, step: 0.20936E-02 mylbfgs> Energy and RMS force= -1037.105063 0.1747117577E-02 after 1632 steps, step: 0.17090E-02 mylbfgs> Energy and RMS force= -1037.105066 0.1217174643E-02 after 1633 steps, step: 0.18853E-02 mylbfgs> Energy and RMS force= -1037.105068 0.1097960779E-02 after 1634 steps, step: 0.25855E-02 mylbfgs> Energy and RMS force= -1037.105070 0.1293843245E-02 after 1635 steps, step: 0.25321E-02 mylbfgs> Energy and RMS force= -1037.105073 0.1201792412E-02 after 1636 steps, step: 0.19792E-02 mylbfgs> Energy and RMS force= -1037.105076 0.1904036707E-02 after 1637 steps, step: 0.32003E-02 mylbfgs> Energy and RMS force= -1037.105078 0.1406866626E-02 after 1638 steps, step: 0.16375E-02 mylbfgs> Energy and RMS force= -1037.105079 0.1015283253E-02 after 1639 steps, step: 0.70917E-03 mylbfgs> Energy and RMS force= -1037.105082 0.9394323868E-03 after 1640 steps, step: 0.15126E-02 mylbfgs> Energy and RMS force= -1037.105084 0.1575109795E-02 after 1641 steps, step: 0.16472E-02 mylbfgs> Energy and RMS force= -1037.105086 0.9961753087E-03 after 1642 steps, step: 0.20272E-02 mylbfgs> Energy and RMS force= -1037.105088 0.8861716988E-03 after 1643 steps, step: 0.19957E-02 mylbfgs> Energy and RMS force= -1037.105090 0.1174847459E-02 after 1644 steps, step: 0.22850E-02 mylbfgs> Energy and RMS force= -1037.105091 0.1121799420E-02 after 1645 steps, step: 0.10467E-02 mylbfgs> Energy and RMS force= -1037.105094 0.1028428967E-02 after 1646 steps, step: 0.16594E-02 mylbfgs> Energy and RMS force= -1037.105096 0.1421241950E-02 after 1647 steps, step: 0.22282E-02 mylbfgs> Energy and RMS force= -1037.105098 0.1123812494E-02 after 1648 steps, step: 0.10624E-02 mylbfgs> Energy and RMS force= -1037.105100 0.1065194577E-02 after 1649 steps, step: 0.14109E-02 mylbfgs> Energy and RMS force= -1037.105102 0.1544746208E-02 after 1650 steps, step: 0.17505E-02 mylbfgs> Energy and RMS force= -1037.105104 0.1008035020E-02 after 1651 steps, step: 0.18296E-02 mylbfgs> Energy and RMS force= -1037.105106 0.8477034019E-03 after 1652 steps, step: 0.10695E-02 mylbfgs> Energy and RMS force= -1037.105107 0.9388706489E-03 after 1653 steps, step: 0.11642E-02 mylbfgs> Energy and RMS force= -1037.105108 0.1381437180E-02 after 1654 steps, step: 0.89424E-03 mylbfgs> Energy and RMS force= -1037.105110 0.8424793367E-03 after 1655 steps, step: 0.89632E-03 mylbfgs> Energy and RMS force= -1037.105111 0.7970286950E-03 after 1656 steps, step: 0.15227E-02 mylbfgs> Energy and RMS force= -1037.105112 0.9433952437E-03 after 1657 steps, step: 0.85477E-03 mylbfgs> Energy and RMS force= -1037.105114 0.1794405713E-02 after 1658 steps, step: 0.22737E-02 mylbfgs> Energy and RMS force= -1037.105116 0.1009950811E-02 after 1659 steps, step: 0.74851E-03 mylbfgs> Energy and RMS force= -1037.105118 0.9508212394E-03 after 1660 steps, step: 0.65457E-03 mylbfgs> Energy and RMS force= -1037.105120 0.1146512649E-02 after 1661 steps, step: 0.12224E-02 mylbfgs> Energy and RMS force= -1037.105121 0.2253591922E-02 after 1662 steps, step: 0.20554E-02 mylbfgs> Energy and RMS force= -1037.105123 0.9650616844E-03 after 1663 steps, step: 0.92118E-03 mylbfgs> Energy and RMS force= -1037.105125 0.7912278221E-03 after 1664 steps, step: 0.14860E-02 mylbfgs> Energy and RMS force= -1037.105126 0.9771793670E-03 after 1665 steps, step: 0.14542E-02 mylbfgs> Energy and RMS force= -1037.105128 0.1079171931E-02 after 1666 steps, step: 0.18068E-02 mylbfgs> Energy and RMS force= -1037.105125 0.4472082732E-02 after 1667 steps, step: 0.34371E-02 mylbfgs> Energy and RMS force= -1037.105132 0.8620447556E-03 after 1668 steps, step: 0.98612E-03 mylbfgs> Energy and RMS force= -1037.105133 0.6650119383E-03 after 1669 steps, step: 0.62608E-03 mylbfgs> Energy and RMS force= -1037.105135 0.8662181918E-03 after 1670 steps, step: 0.12653E-02 mylbfgs> Energy and RMS force= -1037.105137 0.1384798381E-02 after 1671 steps, step: 0.12496E-02 mylbfgs> Energy and RMS force= -1037.105139 0.9622848781E-03 after 1672 steps, step: 0.18778E-02 mylbfgs> Energy and RMS force= -1037.105141 0.8028176425E-03 after 1673 steps, step: 0.11226E-02 mylbfgs> Energy and RMS force= -1037.105142 0.1098230282E-02 after 1674 steps, step: 0.16766E-02 mylbfgs> Energy and RMS force= -1037.105143 0.1034166815E-02 after 1675 steps, step: 0.55379E-03 mylbfgs> Energy and RMS force= -1037.105145 0.9506671590E-03 after 1676 steps, step: 0.64795E-03 mylbfgs> Energy and RMS force= -1037.105147 0.1485337876E-02 after 1677 steps, step: 0.12788E-02 mylbfgs> Energy and RMS force= -1037.105149 0.1029957742E-02 after 1678 steps, step: 0.93259E-03 mylbfgs> Energy and RMS force= -1037.105150 0.8280329942E-03 after 1679 steps, step: 0.44606E-03 mylbfgs> Energy and RMS force= -1037.105152 0.9647319103E-03 after 1680 steps, step: 0.14621E-02 mylbfgs> Energy and RMS force= -1037.105152 0.1443233910E-02 after 1681 steps, step: 0.93919E-03 mylbfgs> Energy and RMS force= -1037.105154 0.8918996256E-03 after 1682 steps, step: 0.32778E-03 mylbfgs> Energy and RMS force= -1037.105155 0.6799818722E-03 after 1683 steps, step: 0.73989E-03 mylbfgs> Energy and RMS force= -1037.105156 0.7464997675E-03 after 1684 steps, step: 0.53869E-03 mylbfgs> Energy and RMS force= -1037.105157 0.1957600891E-02 after 1685 steps, step: 0.16303E-02 mylbfgs> Energy and RMS force= -1037.105159 0.7144869687E-03 after 1686 steps, step: 0.84215E-03 mylbfgs> Energy and RMS force= -1037.105159 0.6049966552E-03 after 1687 steps, step: 0.19388E-03 mylbfgs> Energy and RMS force= -1037.105161 0.7576186439E-03 after 1688 steps, step: 0.76550E-03 mylbfgs> Energy and RMS force= -1037.105161 0.1619216151E-02 after 1689 steps, step: 0.11227E-02 mylbfgs> Energy and RMS force= -1037.105163 0.8547427726E-03 after 1690 steps, step: 0.45610E-03 mylbfgs> Energy and RMS force= -1037.105164 0.6502866801E-03 after 1691 steps, step: 0.70241E-03 mylbfgs> Energy and RMS force= -1037.105165 0.7966523060E-03 after 1692 steps, step: 0.62854E-03 mylbfgs> Energy and RMS force= -1037.105166 0.1593833663E-02 after 1693 steps, step: 0.12971E-02 mylbfgs> Energy and RMS force= -1037.105168 0.8245668113E-03 after 1694 steps, step: 0.13497E-02 mylbfgs> Energy and RMS force= -1037.105169 0.6735454066E-03 after 1695 steps, step: 0.50005E-03 mylbfgs> Energy and RMS force= -1037.105170 0.8330574373E-03 after 1696 steps, step: 0.93508E-03 mylbfgs> Energy and RMS force= -1037.105171 0.1770991537E-02 after 1697 steps, step: 0.12745E-02 mylbfgs> Energy and RMS force= -1037.105172 0.7614779142E-03 after 1698 steps, step: 0.32589E-03 mylbfgs> Energy and RMS force= -1037.105173 0.5853445852E-03 after 1699 steps, step: 0.48453E-03 mylbfgs> Energy and RMS force= -1037.105174 0.7073531347E-03 after 1700 steps, step: 0.64341E-03 mylbfgs> Energy and RMS force= -1037.105175 0.7579130829E-03 after 1701 steps, step: 0.13318E-02 mylbfgs> Energy and RMS force= -1037.105175 0.2797802959E-02 after 1702 steps, step: 0.24449E-02 mylbfgs> Energy and RMS force= -1037.105177 0.6699930315E-03 after 1703 steps, step: 0.26019E-03 mylbfgs> Energy and RMS force= -1037.105178 0.4645083234E-03 after 1704 steps, step: 0.26511E-03 mylbfgs> Energy and RMS force= -1037.105179 0.6275316117E-03 after 1705 steps, step: 0.59448E-03 mylbfgs> Energy and RMS force= -1037.105180 0.8478075220E-03 after 1706 steps, step: 0.96004E-03 mylbfgs> Energy and RMS force= -1037.105181 0.1354385739E-02 after 1707 steps, step: 0.19328E-02 mylbfgs> Energy and RMS force= -1037.105182 0.5825144632E-03 after 1708 steps, step: 0.37183E-03 mylbfgs> Energy and RMS force= -1037.105183 0.6503063858E-03 after 1709 steps, step: 0.23583E-03 mylbfgs> Energy and RMS force= -1037.105184 0.8052962179E-03 after 1710 steps, step: 0.48904E-03 mylbfgs> Energy and RMS force= -1037.105184 0.2226893883E-02 after 1711 steps, step: 0.14833E-02 mylbfgs> Energy and RMS force= -1037.105186 0.7674624032E-03 after 1712 steps, step: 0.61440E-03 mylbfgs> Energy and RMS force= -1037.105187 0.5932030156E-03 after 1713 steps, step: 0.48368E-03 mylbfgs> Energy and RMS force= -1037.105188 0.7492429524E-03 after 1714 steps, step: 0.93197E-03 mylbfgs> Energy and RMS force= -1037.105190 0.8217251377E-03 after 1715 steps, step: 0.10194E-02 mylbfgs> Energy and RMS force= -1037.105189 0.2858824572E-02 after 1716 steps, step: 0.22990E-02 mylbfgs> Energy and RMS force= -1037.105192 0.5572484920E-03 after 1717 steps, step: 0.66916E-03 mylbfgs> Energy and RMS force= -1037.105192 0.4695291273E-03 after 1718 steps, step: 0.35229E-03 mylbfgs> Energy and RMS force= -1037.105193 0.6433162889E-03 after 1719 steps, step: 0.61277E-03 mylbfgs> Energy and RMS force= -1037.105194 0.1300187155E-02 after 1720 steps, step: 0.75887E-03 mylbfgs> Energy and RMS force= -1037.105195 0.6478848358E-03 after 1721 steps, step: 0.55420E-03 mylbfgs> Energy and RMS force= -1037.105195 0.5146171653E-03 after 1722 steps, step: 0.95632E-03 mylbfgs> Energy and RMS force= -1037.105196 0.6321907590E-03 after 1723 steps, step: 0.73559E-03 mylbfgs> Energy and RMS force= -1037.105197 0.1184902187E-02 after 1724 steps, step: 0.11863E-02 mylbfgs> Energy and RMS force= -1037.105198 0.6623228182E-03 after 1725 steps, step: 0.74293E-03 mylbfgs> Energy and RMS force= -1037.105199 0.5333483945E-03 after 1726 steps, step: 0.32352E-03 mylbfgs> Energy and RMS force= -1037.105200 0.7710329701E-03 after 1727 steps, step: 0.39300E-03 mylbfgs> Energy and RMS force= -1037.105200 0.1208336382E-02 after 1728 steps, step: 0.64740E-03 mylbfgs> Energy and RMS force= -1037.105201 0.7931884810E-03 after 1729 steps, step: 0.48774E-03 mylbfgs> Energy and RMS force= -1037.105203 0.6398105603E-03 after 1730 steps, step: 0.15908E-02 mylbfgs> Energy and RMS force= -1037.105203 0.7854556429E-03 after 1731 steps, step: 0.71631E-03 mylbfgs> Energy and RMS force= -1037.105205 0.9205837863E-03 after 1732 steps, step: 0.15762E-02 mylbfgs> Energy and RMS force= -1037.105206 0.1023200439E-02 after 1733 steps, step: 0.73464E-03 mylbfgs> Energy and RMS force= -1037.105207 0.6883921711E-03 after 1734 steps, step: 0.40172E-03 mylbfgs> Energy and RMS force= -1037.105208 0.6372430357E-03 after 1735 steps, step: 0.38754E-03 mylbfgs> Energy and RMS force= -1037.105209 0.7088520274E-03 after 1736 steps, step: 0.57994E-03 mylbfgs> Energy and RMS force= -1037.105210 0.7946914690E-03 after 1737 steps, step: 0.12990E-02 mylbfgs> Energy and RMS force= -1037.105210 0.7351256256E-03 after 1738 steps, step: 0.97576E-03 mylbfgs> Energy and RMS force= -1037.105211 0.5989962589E-03 after 1739 steps, step: 0.78410E-03 mylbfgs> Energy and RMS force= -1037.105212 0.6479195552E-03 after 1740 steps, step: 0.74139E-03 mylbfgs> Energy and RMS force= -1037.105212 0.8883313051E-03 after 1741 steps, step: 0.42306E-03 mylbfgs> Energy and RMS force= -1037.105213 0.6017825424E-03 after 1742 steps, step: 0.36470E-03 mylbfgs> Energy and RMS force= -1037.105214 0.5772904638E-03 after 1743 steps, step: 0.53802E-03 mylbfgs> Energy and RMS force= -1037.105214 0.6980175744E-03 after 1744 steps, step: 0.52131E-03 mylbfgs> Energy and RMS force= -1037.105215 0.8142967810E-03 after 1745 steps, step: 0.14811E-02 mylbfgs> Energy and RMS force= -1037.105216 0.6646226864E-03 after 1746 steps, step: 0.84592E-03 mylbfgs> Energy and RMS force= -1037.105217 0.5986419137E-03 after 1747 steps, step: 0.32512E-03 mylbfgs> Energy and RMS force= -1037.105217 0.7113857013E-03 after 1748 steps, step: 0.50507E-03 mylbfgs> Energy and RMS force= -1037.105218 0.1113340226E-02 after 1749 steps, step: 0.79823E-03 mylbfgs> Energy and RMS force= -1037.105219 0.6455494777E-03 after 1750 steps, step: 0.42981E-03 mylbfgs> Energy and RMS force= -1037.105220 0.6024083677E-03 after 1751 steps, step: 0.63387E-03 mylbfgs> Energy and RMS force= -1037.105220 0.7264647433E-03 after 1752 steps, step: 0.56695E-03 mylbfgs> Energy and RMS force= -1037.105221 0.1328067232E-02 after 1753 steps, step: 0.14659E-02 mylbfgs> Energy and RMS force= -1037.105222 0.6085958647E-03 after 1754 steps, step: 0.63391E-03 mylbfgs> Energy and RMS force= -1037.105223 0.5649306211E-03 after 1755 steps, step: 0.29706E-03 mylbfgs> Energy and RMS force= -1037.105224 0.6480145072E-03 after 1756 steps, step: 0.52300E-03 mylbfgs> Energy and RMS force= -1037.105224 0.1224268483E-02 after 1757 steps, step: 0.86882E-03 mylbfgs> Energy and RMS force= -1037.105225 0.6030852081E-03 after 1758 steps, step: 0.54818E-03 mylbfgs> Energy and RMS force= -1037.105226 0.5076518855E-03 after 1759 steps, step: 0.60955E-03 mylbfgs> Energy and RMS force= -1037.105227 0.6554667112E-03 after 1760 steps, step: 0.62942E-03 mylbfgs> Energy and RMS force= -1037.105227 0.1128107913E-02 after 1761 steps, step: 0.10485E-02 mylbfgs> Energy and RMS force= -1037.105228 0.6117758041E-03 after 1762 steps, step: 0.55684E-03 mylbfgs> Energy and RMS force= -1037.105229 0.5016918315E-03 after 1763 steps, step: 0.39682E-03 mylbfgs> Energy and RMS force= -1037.105229 0.6655098110E-03 after 1764 steps, step: 0.42447E-03 mylbfgs> Energy and RMS force= -1037.105230 0.9100233317E-03 after 1765 steps, step: 0.73340E-03 mylbfgs> Energy and RMS force= -1037.105231 0.5635775160E-03 after 1766 steps, step: 0.54018E-03 mylbfgs> Energy and RMS force= -1037.105231 0.5349479752E-03 after 1767 steps, step: 0.79681E-03 mylbfgs> Energy and RMS force= -1037.105232 0.7007349564E-03 after 1768 steps, step: 0.65603E-03 mylbfgs> Energy and RMS force= -1037.105233 0.7268693213E-03 after 1769 steps, step: 0.10598E-02 mylbfgs> Energy and RMS force= -1037.105233 0.8097196853E-03 after 1770 steps, step: 0.85055E-03 mylbfgs> Energy and RMS force= -1037.105234 0.5466775185E-03 after 1771 steps, step: 0.51116E-03 mylbfgs> Energy and RMS force= -1037.105235 0.5676966694E-03 after 1772 steps, step: 0.30064E-03 mylbfgs> Energy and RMS force= -1037.105235 0.7630637034E-03 after 1773 steps, step: 0.63551E-03 mylbfgs> Energy and RMS force= -1037.105236 0.9372424485E-03 after 1774 steps, step: 0.91471E-03 mylbfgs> Energy and RMS force= -1037.105237 0.5093570777E-03 after 1775 steps, step: 0.33482E-03 mylbfgs> Energy and RMS force= -1037.105237 0.5409727435E-03 after 1776 steps, step: 0.53352E-03 mylbfgs> Energy and RMS force= -1037.105238 0.6256569964E-03 after 1777 steps, step: 0.48041E-03 mylbfgs> Energy and RMS force= -1037.105238 0.1459410706E-02 after 1778 steps, step: 0.11987E-02 mylbfgs> Energy and RMS force= -1037.105239 0.4927252484E-03 after 1779 steps, step: 0.35893E-03 mylbfgs> Energy and RMS force= -1037.105239 0.4281296562E-03 after 1780 steps, step: 0.25486E-03 mylbfgs> Energy and RMS force= -1037.105240 0.5698307303E-03 after 1781 steps, step: 0.57007E-03 mylbfgs> Energy and RMS force= -1037.105241 0.8847885165E-03 after 1782 steps, step: 0.81335E-03 mylbfgs> Energy and RMS force= -1037.105241 0.6043232644E-03 after 1783 steps, step: 0.10256E-02 mylbfgs> Energy and RMS force= -1037.105242 0.4774725435E-03 after 1784 steps, step: 0.60585E-03 mylbfgs> Energy and RMS force= -1037.105243 0.6885787708E-03 after 1785 steps, step: 0.82540E-03 mylbfgs> Energy and RMS force= -1037.105243 0.6863374608E-03 after 1786 steps, step: 0.42083E-03 mylbfgs> Energy and RMS force= -1037.105244 0.6024828099E-03 after 1787 steps, step: 0.49854E-03 mylbfgs> Energy and RMS force= -1037.105245 0.9082840308E-03 after 1788 steps, step: 0.94519E-03 mylbfgs> Energy and RMS force= -1037.105245 0.6343352621E-03 after 1789 steps, step: 0.52035E-03 mylbfgs> Energy and RMS force= -1037.105246 0.5783815042E-03 after 1790 steps, step: 0.40151E-03 mylbfgs> Energy and RMS force= -1037.105247 0.7296390752E-03 after 1791 steps, step: 0.99278E-03 mylbfgs> Energy and RMS force= -1037.105247 0.1019986143E-02 after 1792 steps, step: 0.88921E-03 mylbfgs> Energy and RMS force= -1037.105248 0.5470311636E-03 after 1793 steps, step: 0.27404E-03 mylbfgs> Energy and RMS force= -1037.105248 0.4697746941E-03 after 1794 steps, step: 0.45839E-03 mylbfgs> Energy and RMS force= -1037.105249 0.5617967058E-03 after 1795 steps, step: 0.47865E-03 mylbfgs> Energy and RMS force= -1037.105250 0.7177911690E-03 after 1796 steps, step: 0.93450E-03 mylbfgs> Energy and RMS force= -1037.105249 0.1778977659E-02 after 1797 steps, step: 0.17759E-02 mylbfgs> Energy and RMS force= -1037.105251 0.4542092003E-03 after 1798 steps, step: 0.46095E-03 mylbfgs> Energy and RMS force= -1037.105251 0.3992316536E-03 after 1799 steps, step: 0.17525E-03 mylbfgs> Energy and RMS force= -1037.105252 0.5334070569E-03 after 1800 steps, step: 0.38341E-03 mylbfgs> Energy and RMS force= -1037.105252 0.9040320869E-03 after 1801 steps, step: 0.69915E-03 mylbfgs> Energy and RMS force= -1037.105253 0.5530310388E-03 after 1802 steps, step: 0.99810E-03 mylbfgs> Energy and RMS force= -1037.105253 0.4044854102E-03 after 1803 steps, step: 0.66250E-03 mylbfgs> Energy and RMS force= -1037.105254 0.6668641351E-03 after 1804 steps, step: 0.10501E-02 mylbfgs> Energy and RMS force= -1037.105254 0.6512202454E-03 after 1805 steps, step: 0.64228E-03 mylbfgs> Energy and RMS force= -1037.105255 0.5384693258E-03 after 1806 steps, step: 0.38895E-03 mylbfgs> Energy and RMS force= -1037.105256 0.8212079584E-03 after 1807 steps, step: 0.91827E-03 mylbfgs> Energy and RMS force= -1037.105256 0.7192550017E-03 after 1808 steps, step: 0.47992E-03 mylbfgs> Energy and RMS force= -1037.105256 0.4740446101E-03 after 1809 steps, step: 0.10827E-03 mylbfgs> Energy and RMS force= -1037.105257 0.4092607191E-03 after 1810 steps, step: 0.47374E-03 mylbfgs> Energy and RMS force= -1037.105257 0.5136747399E-03 after 1811 steps, step: 0.44531E-03 mylbfgs> Energy and RMS force= -1037.105258 0.1280600321E-02 after 1812 steps, step: 0.12137E-02 mylbfgs> Energy and RMS force= -1037.105258 0.4529285249E-03 after 1813 steps, step: 0.32963E-03 mylbfgs> Energy and RMS force= -1037.105259 0.4034399986E-03 after 1814 steps, step: 0.10629E-03 mylbfgs> Energy and RMS force= -1037.105259 0.5145397728E-03 after 1815 steps, step: 0.33598E-03 mylbfgs> Energy and RMS force= -1037.105260 0.1003143785E-02 after 1816 steps, step: 0.77533E-03 mylbfgs> Energy and RMS force= -1037.105260 0.5232107323E-03 after 1817 steps, step: 0.54407E-03 mylbfgs> Energy and RMS force= -1037.105261 0.4085296517E-03 after 1818 steps, step: 0.64188E-03 mylbfgs> Energy and RMS force= -1037.105261 0.5552540687E-03 after 1819 steps, step: 0.67034E-03 mylbfgs> Energy and RMS force= -1037.105262 0.8702305377E-03 after 1820 steps, step: 0.88703E-03 mylbfgs> Energy and RMS force= -1037.105262 0.4919365789E-03 after 1821 steps, step: 0.33449E-03 mylbfgs> Energy and RMS force= -1037.105263 0.4475164104E-03 after 1822 steps, step: 0.35061E-03 mylbfgs> Energy and RMS force= -1037.105263 0.5410927058E-03 after 1823 steps, step: 0.33784E-03 mylbfgs> Energy and RMS force= -1037.105264 0.1071718805E-02 after 1824 steps, step: 0.11167E-02 mylbfgs> Energy and RMS force= -1037.105265 0.5178880619E-03 after 1825 steps, step: 0.42875E-03 mylbfgs> Energy and RMS force= -1037.105265 0.4701209132E-03 after 1826 steps, step: 0.36794E-03 mylbfgs> Energy and RMS force= -1037.105266 0.5656249799E-03 after 1827 steps, step: 0.59036E-03 mylbfgs> Energy and RMS force= -1037.105266 0.1132357374E-02 after 1828 steps, step: 0.92530E-03 mylbfgs> Energy and RMS force= -1037.105267 0.5490801094E-03 after 1829 steps, step: 0.41657E-03 mylbfgs> Energy and RMS force= -1037.105267 0.4321926079E-03 after 1830 steps, step: 0.32547E-03 mylbfgs> Energy and RMS force= -1037.105268 0.5201159941E-03 after 1831 steps, step: 0.36836E-03 mylbfgs> Energy and RMS force= -1037.105268 0.9075699321E-03 after 1832 steps, step: 0.80923E-03 mylbfgs> Energy and RMS force= -1037.105269 0.5305219917E-03 after 1833 steps, step: 0.63745E-03 mylbfgs> Energy and RMS force= -1037.105269 0.4521113212E-03 after 1834 steps, step: 0.51206E-03 mylbfgs> Energy and RMS force= -1037.105270 0.6879472610E-03 after 1835 steps, step: 0.76742E-03 mylbfgs> Energy and RMS force= -1037.105271 0.9445421186E-03 after 1836 steps, step: 0.95863E-03 mylbfgs> Energy and RMS force= -1037.105271 0.6391560888E-03 after 1837 steps, step: 0.58291E-03 mylbfgs> Energy and RMS force= -1037.105272 0.5544689204E-03 after 1838 steps, step: 0.13805E-02 mylbfgs> Energy and RMS force= -1037.105273 0.7701756395E-03 after 1839 steps, step: 0.70455E-03 mylbfgs> Energy and RMS force= -1037.105273 0.6091011335E-03 after 1840 steps, step: 0.42379E-03 mylbfgs> Energy and RMS force= -1037.105274 0.6987693781E-03 after 1841 steps, step: 0.12645E-02 mylbfgs> Energy and RMS force= -1037.105275 0.9201263389E-03 after 1842 steps, step: 0.73098E-03 mylbfgs> Energy and RMS force= -1037.105275 0.5829097862E-03 after 1843 steps, step: 0.20195E-03 mylbfgs> Energy and RMS force= -1037.105276 0.5353914315E-03 after 1844 steps, step: 0.68131E-03 mylbfgs> Energy and RMS force= -1037.105277 0.6242682082E-03 after 1845 steps, step: 0.68068E-03 mylbfgs> Energy and RMS force= -1037.105277 0.1074717077E-02 after 1846 steps, step: 0.13983E-02 mylbfgs> Energy and RMS force= -1037.105278 0.6667691289E-03 after 1847 steps, step: 0.14761E-02 mylbfgs> Energy and RMS force= -1037.105279 0.4029630410E-03 after 1848 steps, step: 0.19492E-03 mylbfgs> Energy and RMS force= -1037.105279 0.4872995551E-03 after 1849 steps, step: 0.25988E-03 mylbfgs> Energy and RMS force= -1037.105280 0.6989577941E-03 after 1850 steps, step: 0.62798E-03 mylbfgs> Energy and RMS force= -1037.105280 0.5635689946E-03 after 1851 steps, step: 0.10025E-02 mylbfgs> Energy and RMS force= -1037.105281 0.4295265919E-03 after 1852 steps, step: 0.75072E-03 mylbfgs> Energy and RMS force= -1037.105281 0.5831497573E-03 after 1853 steps, step: 0.97935E-03 mylbfgs> Energy and RMS force= -1037.105282 0.6768768561E-03 after 1854 steps, step: 0.51343E-03 mylbfgs> Energy and RMS force= -1037.105282 0.5420317302E-03 after 1855 steps, step: 0.42828E-03 mylbfgs> Energy and RMS force= -1037.105283 0.9234558021E-03 after 1856 steps, step: 0.85754E-03 mylbfgs> Energy and RMS force= -1037.105283 0.5458597976E-03 after 1857 steps, step: 0.29778E-03 mylbfgs> Energy and RMS force= -1037.105284 0.4862288262E-03 after 1858 steps, step: 0.34917E-03 mylbfgs> Energy and RMS force= -1037.105284 0.5418176869E-03 after 1859 steps, step: 0.13148E-02 mylbfgs> Energy and RMS force= -1037.105284 0.1118715619E-02 after 1860 steps, step: 0.11052E-02 mylbfgs> Energy and RMS force= -1037.105285 0.4614954374E-03 after 1861 steps, step: 0.11539E-03 mylbfgs> Energy and RMS force= -1037.105285 0.3269799461E-03 after 1862 steps, step: 0.24262E-03 mylbfgs> Energy and RMS force= -1037.105285 0.4182411876E-03 after 1863 steps, step: 0.39834E-03 mylbfgs> Energy and RMS force= -1037.105286 0.4530662360E-03 after 1864 steps, step: 0.51165E-03 mylbfgs> Energy and RMS force= -1037.105286 0.1766173539E-02 after 1865 steps, step: 0.13392E-02 mylbfgs> Energy and RMS force= -1037.105287 0.3670095072E-03 after 1866 steps, step: 0.21603E-03 mylbfgs> Energy and RMS force= -1037.105287 0.2711437207E-03 after 1867 steps, step: 0.10830E-03 mylbfgs> Energy and RMS force= -1037.105287 0.3430800358E-03 after 1868 steps, step: 0.38716E-03 mylbfgs> Energy and RMS force= -1037.105288 0.4997521271E-03 after 1869 steps, step: 0.45882E-03 mylbfgs> Energy and RMS force= -1037.105288 0.4923728434E-03 after 1870 steps, step: 0.90752E-03 mylbfgs> Energy and RMS force= -1037.105288 0.3740888180E-03 after 1871 steps, step: 0.31479E-03 mylbfgs> Energy and RMS force= -1037.105289 0.3742393963E-03 after 1872 steps, step: 0.28937E-03 mylbfgs> Energy and RMS force= -1037.105289 0.4389929132E-03 after 1873 steps, step: 0.33866E-03 mylbfgs> Energy and RMS force= -1037.105289 0.4658306423E-03 after 1874 steps, step: 0.61403E-03 mylbfgs> Energy and RMS force= -1037.105289 0.3693983725E-03 after 1875 steps, step: 0.35499E-03 mylbfgs> Energy and RMS force= -1037.105290 0.3496613747E-03 after 1876 steps, step: 0.30302E-03 mylbfgs> Energy and RMS force= -1037.105290 0.5107035787E-03 after 1877 steps, step: 0.48139E-03 mylbfgs> Energy and RMS force= -1037.105290 0.4079256423E-03 after 1878 steps, step: 0.61942E-03 mylbfgs> Energy and RMS force= -1037.105291 0.3212563015E-03 after 1879 steps, step: 0.36704E-03 mylbfgs> Energy and RMS force= -1037.105291 0.3949658014E-03 after 1880 steps, step: 0.49394E-03 mylbfgs> Energy and RMS force= -1037.105291 0.4275524057E-03 after 1881 steps, step: 0.31104E-03 mylbfgs> Energy and RMS force= -1037.105291 0.3582207353E-03 after 1882 steps, step: 0.25054E-03 mylbfgs> Energy and RMS force= -1037.105292 0.5674290948E-03 after 1883 steps, step: 0.58871E-03 mylbfgs> Energy and RMS force= -1037.105292 0.4487227165E-03 after 1884 steps, step: 0.30270E-03 mylbfgs> Energy and RMS force= -1037.105292 0.3378667776E-03 after 1885 steps, step: 0.10273E-03 mylbfgs> Energy and RMS force= -1037.105293 0.3398871400E-03 after 1886 steps, step: 0.51624E-03 mylbfgs> Energy and RMS force= -1037.105293 0.6484389395E-03 after 1887 steps, step: 0.44634E-03 mylbfgs> Energy and RMS force= -1037.105293 0.4040947026E-03 after 1888 steps, step: 0.19246E-03 mylbfgs> Energy and RMS force= -1037.105293 0.3052159666E-03 after 1889 steps, step: 0.55146E-03 mylbfgs> Energy and RMS force= -1037.105294 0.3440547215E-03 after 1890 steps, step: 0.29923E-03 mylbfgs> Energy and RMS force= -1037.105294 0.9849823897E-03 after 1891 steps, step: 0.89751E-03 mylbfgs> Energy and RMS force= -1037.105294 0.3594618972E-03 after 1892 steps, step: 0.26984E-03 mylbfgs> Energy and RMS force= -1037.105295 0.3088471041E-03 after 1893 steps, step: 0.16960E-03 mylbfgs> Energy and RMS force= -1037.105295 0.4086560803E-03 after 1894 steps, step: 0.31872E-03 mylbfgs> Energy and RMS force= -1037.105295 0.7447817177E-03 after 1895 steps, step: 0.59642E-03 mylbfgs> Energy and RMS force= -1037.105296 0.4314715964E-03 after 1896 steps, step: 0.68311E-03 mylbfgs> Energy and RMS force= -1037.105296 0.3144519075E-03 after 1897 steps, step: 0.57835E-03 mylbfgs> Energy and RMS force= -1037.105296 0.4944511819E-03 after 1898 steps, step: 0.61461E-03 mylbfgs> Energy and RMS force= -1037.105297 0.4625857284E-03 after 1899 steps, step: 0.44509E-03 mylbfgs> Energy and RMS force= -1037.105297 0.3448548688E-03 after 1900 steps, step: 0.17674E-03 mylbfgs> Energy and RMS force= -1037.105297 0.5157457010E-03 after 1901 steps, step: 0.50770E-03 mylbfgs> Energy and RMS force= -1037.105297 0.4855309181E-03 after 1902 steps, step: 0.27031E-03 mylbfgs> Energy and RMS force= -1037.105298 0.3874743751E-03 after 1903 steps, step: 0.20694E-03 mylbfgs> Energy and RMS force= -1037.105298 0.4238080397E-03 after 1904 steps, step: 0.11119E-02 mylbfgs> Energy and RMS force= -1037.105298 0.6850765291E-03 after 1905 steps, step: 0.47651E-03 mylbfgs> Energy and RMS force= -1037.105299 0.4288849347E-03 after 1906 steps, step: 0.11276E-03 mylbfgs> Energy and RMS force= -1037.105299 0.3324989037E-03 after 1907 steps, step: 0.46266E-03 mylbfgs> Energy and RMS force= -1037.105299 0.3705118163E-03 after 1908 steps, step: 0.34350E-03 mylbfgs> Energy and RMS force= -1037.105300 0.7289481830E-03 after 1909 steps, step: 0.10121E-02 mylbfgs> Energy and RMS force= -1037.105300 0.5374901608E-03 after 1910 steps, step: 0.98826E-03 mylbfgs> Energy and RMS force= -1037.105300 0.3055029178E-03 after 1911 steps, step: 0.26344E-03 mylbfgs> Energy and RMS force= -1037.105301 0.3407280537E-03 after 1912 steps, step: 0.43914E-03 mylbfgs> Energy and RMS force= -1037.105301 0.4779830490E-03 after 1913 steps, step: 0.49475E-03 mylbfgs> Energy and RMS force= -1037.105301 0.7391749017E-03 after 1914 steps, step: 0.11137E-02 mylbfgs> Energy and RMS force= -1037.105302 0.4491544198E-03 after 1915 steps, step: 0.66152E-03 mylbfgs> Energy and RMS force= -1037.105302 0.4348194598E-03 after 1916 steps, step: 0.67560E-03 mylbfgs> Energy and RMS force= -1037.105303 0.5600640213E-03 after 1917 steps, step: 0.95575E-03 mylbfgs> Energy and RMS force= -1037.105303 0.9452709531E-03 after 1918 steps, step: 0.13244E-02 mylbfgs> Energy and RMS force= -1037.105304 0.4541237800E-03 after 1919 steps, step: 0.26279E-03 mylbfgs> Energy and RMS force= -1037.105304 0.3577353044E-03 after 1920 steps, step: 0.40950E-03 mylbfgs> Energy and RMS force= -1037.105304 0.4007210923E-03 after 1921 steps, step: 0.39324E-03 mylbfgs> Energy and RMS force= -1037.105305 0.6692193862E-03 after 1922 steps, step: 0.82636E-03 mylbfgs> Energy and RMS force= -1037.105305 0.4511640461E-03 after 1923 steps, step: 0.90588E-03 mylbfgs> Energy and RMS force= -1037.105305 0.3062480656E-03 after 1924 steps, step: 0.26721E-03 mylbfgs> Energy and RMS force= -1037.105306 0.4008199536E-03 after 1925 steps, step: 0.64990E-03 mylbfgs> Energy and RMS force= -1037.105306 0.5461672485E-03 after 1926 steps, step: 0.41847E-03 mylbfgs> Energy and RMS force= -1037.105306 0.4662546586E-03 after 1927 steps, step: 0.40437E-03 mylbfgs> Energy and RMS force= -1037.105307 0.8942716070E-03 after 1928 steps, step: 0.11627E-02 mylbfgs> Energy and RMS force= -1037.105307 0.4483640130E-03 after 1929 steps, step: 0.64423E-03 mylbfgs> Energy and RMS force= -1037.105307 0.3699324035E-03 after 1930 steps, step: 0.15041E-03 mylbfgs> Energy and RMS force= -1037.105308 0.5513687082E-03 after 1931 steps, step: 0.64467E-03 mylbfgs> Energy and RMS force= -1037.105308 0.8769905821E-03 after 1932 steps, step: 0.94437E-03 mylbfgs> Energy and RMS force= -1037.105308 0.4161094338E-03 after 1933 steps, step: 0.12734E-03 mylbfgs> Energy and RMS force= -1037.105309 0.3173358651E-03 after 1934 steps, step: 0.41698E-03 mylbfgs> Energy and RMS force= -1037.105309 0.4349101194E-03 after 1935 steps, step: 0.58659E-03 mylbfgs> Energy and RMS force= -1037.105310 0.5187805035E-03 after 1936 steps, step: 0.85026E-03 mylbfgs> Energy and RMS force= -1037.105309 0.1795032951E-02 after 1937 steps, step: 0.21646E-02 mylbfgs> Energy and RMS force= -1037.105310 0.3808740271E-03 after 1938 steps, step: 0.65698E-03 mylbfgs> Energy and RMS force= -1037.105311 0.3016537847E-03 after 1939 steps, step: 0.14642E-03 mylbfgs> Energy and RMS force= -1037.105311 0.4025132719E-03 after 1940 steps, step: 0.44604E-03 mylbfgs> Energy and RMS force= -1037.105311 0.5527656671E-03 after 1941 steps, step: 0.63389E-03 mylbfgs> Energy and RMS force= -1037.105312 0.6739618251E-03 after 1942 steps, step: 0.15343E-02 mylbfgs> Energy and RMS force= -1037.105312 0.3673629475E-03 after 1943 steps, step: 0.48302E-03 mylbfgs> Energy and RMS force= -1037.105313 0.4485559792E-03 after 1944 steps, step: 0.72010E-03 mylbfgs> Energy and RMS force= -1037.105313 0.5521833332E-03 after 1945 steps, step: 0.69439E-03 mylbfgs> Energy and RMS force= -1037.105314 0.1162291367E-02 after 1946 steps, step: 0.15794E-02 mylbfgs> Energy and RMS force= -1037.105314 0.4330925412E-03 after 1947 steps, step: 0.40951E-03 mylbfgs> Energy and RMS force= -1037.105315 0.3690184491E-03 after 1948 steps, step: 0.47102E-03 mylbfgs> Energy and RMS force= -1037.105315 0.4497942559E-03 after 1949 steps, step: 0.59211E-03 mylbfgs> Energy and RMS force= -1037.105315 0.7200067639E-03 after 1950 steps, step: 0.97781E-03 mylbfgs> Energy and RMS force= -1037.105316 0.5022600780E-03 after 1951 steps, step: 0.10950E-02 mylbfgs> Energy and RMS force= -1037.105316 0.3932693552E-03 after 1952 steps, step: 0.71593E-03 mylbfgs> Energy and RMS force= -1037.105317 0.6228258350E-03 after 1953 steps, step: 0.13079E-02 mylbfgs> Energy and RMS force= -1037.105317 0.6371649904E-03 after 1954 steps, step: 0.56778E-03 mylbfgs> Energy and RMS force= -1037.105318 0.5241601508E-03 after 1955 steps, step: 0.47229E-03 mylbfgs> Energy and RMS force= -1037.105318 0.8223640835E-03 after 1956 steps, step: 0.13571E-02 mylbfgs> Energy and RMS force= -1037.105319 0.5255012209E-03 after 1957 steps, step: 0.56494E-03 mylbfgs> Energy and RMS force= -1037.105319 0.4285809789E-03 after 1958 steps, step: 0.11998E-03 mylbfgs> Energy and RMS force= -1037.105320 0.4868724502E-03 after 1959 steps, step: 0.94575E-03 mylbfgs> Energy and RMS force= -1037.105320 0.8378924713E-03 after 1960 steps, step: 0.80468E-03 mylbfgs> Energy and RMS force= -1037.105320 0.5160363346E-03 after 1961 steps, step: 0.31440E-03 mylbfgs> Energy and RMS force= -1037.105321 0.4153947805E-03 after 1962 steps, step: 0.85455E-03 mylbfgs> Energy and RMS force= -1037.105321 0.4800495461E-03 after 1963 steps, step: 0.68149E-03 mylbfgs> Energy and RMS force= -1037.105322 0.6277775204E-03 after 1964 steps, step: 0.14102E-02 mylbfgs> Energy and RMS force= -1037.105321 0.1739485952E-02 after 1965 steps, step: 0.23737E-02 mylbfgs> Energy and RMS force= -1037.105323 0.3614909236E-03 after 1966 steps, step: 0.97543E-03 mylbfgs> Energy and RMS force= -1037.105323 0.3088090033E-03 after 1967 steps, step: 0.19349E-03 mylbfgs> Energy and RMS force= -1037.105323 0.4121458110E-03 after 1968 steps, step: 0.38667E-03 mylbfgs> Energy and RMS force= -1037.105324 0.6102319441E-03 after 1969 steps, step: 0.82169E-03 mylbfgs> Energy and RMS force= -1037.105324 0.5425451228E-03 after 1970 steps, step: 0.13919E-02 mylbfgs> Energy and RMS force= -1037.105325 0.4064685513E-03 after 1971 steps, step: 0.76661E-03 mylbfgs> Energy and RMS force= -1037.105325 0.4545088915E-03 after 1972 steps, step: 0.91975E-03 mylbfgs> Energy and RMS force= -1037.105325 0.5308049749E-03 after 1973 steps, step: 0.53396E-03 mylbfgs> Energy and RMS force= -1037.105326 0.4850240062E-03 after 1974 steps, step: 0.80058E-03 mylbfgs> Energy and RMS force= -1037.105326 0.5457105873E-03 after 1975 steps, step: 0.59223E-03 mylbfgs> Energy and RMS force= -1037.105327 0.4278181572E-03 after 1976 steps, step: 0.26377E-03 mylbfgs> Energy and RMS force= -1037.105327 0.4239030739E-03 after 1977 steps, step: 0.56465E-03 mylbfgs> Energy and RMS force= -1037.105327 0.6226180260E-03 after 1978 steps, step: 0.87171E-03 mylbfgs> Energy and RMS force= -1037.105328 0.4210257295E-03 after 1979 steps, step: 0.77170E-03 mylbfgs> Energy and RMS force= -1037.105328 0.4096959876E-03 after 1980 steps, step: 0.78797E-03 mylbfgs> Energy and RMS force= -1037.105329 0.4902377077E-03 after 1981 steps, step: 0.58362E-03 mylbfgs> Energy and RMS force= -1037.105329 0.5248584937E-03 after 1982 steps, step: 0.72040E-03 mylbfgs> Energy and RMS force= -1037.105329 0.4394643010E-03 after 1983 steps, step: 0.42039E-03 mylbfgs> Energy and RMS force= -1037.105330 0.3935419062E-03 after 1984 steps, step: 0.26543E-03 mylbfgs> Energy and RMS force= -1037.105330 0.4616876173E-03 after 1985 steps, step: 0.52590E-03 mylbfgs> Energy and RMS force= -1037.105330 0.5824774473E-03 after 1986 steps, step: 0.92423E-03 mylbfgs> Energy and RMS force= -1037.105331 0.3891904971E-03 after 1987 steps, step: 0.79807E-03 mylbfgs> Energy and RMS force= -1037.105331 0.3799369304E-03 after 1988 steps, step: 0.78761E-03 mylbfgs> Energy and RMS force= -1037.105331 0.4696192014E-03 after 1989 steps, step: 0.51701E-03 mylbfgs> Energy and RMS force= -1037.105332 0.4336831563E-03 after 1990 steps, step: 0.57187E-03 mylbfgs> Energy and RMS force= -1037.105332 0.3703577995E-03 after 1991 steps, step: 0.32502E-03 mylbfgs> Energy and RMS force= -1037.105332 0.3531876094E-03 after 1992 steps, step: 0.31446E-03 mylbfgs> Energy and RMS force= -1037.105333 0.3828124248E-03 after 1993 steps, step: 0.36070E-03 mylbfgs> Energy and RMS force= -1037.105333 0.4367346329E-03 after 1994 steps, step: 0.72468E-03 mylbfgs> Energy and RMS force= -1037.105333 0.3598266094E-03 after 1995 steps, step: 0.62470E-03 mylbfgs> Energy and RMS force= -1037.105333 0.3544202955E-03 after 1996 steps, step: 0.49463E-03 mylbfgs> Energy and RMS force= -1037.105334 0.4173955488E-03 after 1997 steps, step: 0.47703E-03 mylbfgs> Energy and RMS force= -1037.105334 0.5102846175E-03 after 1998 steps, step: 0.47312E-03 mylbfgs> Energy and RMS force= -1037.105334 0.3454129489E-03 after 1999 steps, step: 0.26791E-03 mylbfgs> Energy and RMS force= -1037.105334 0.3615295390E-03 after 2000 steps, step: 0.30002E-03 mylbfgs> Energy and RMS force= -1037.105335 0.4504143888E-03 after 2001 steps, step: 0.52068E-03 mylbfgs> Energy and RMS force= -1037.105335 0.5323013075E-03 after 2002 steps, step: 0.10371E-02 mylbfgs> Energy and RMS force= -1037.105335 0.3553425744E-03 after 2003 steps, step: 0.51816E-03 mylbfgs> Energy and RMS force= -1037.105336 0.3667328595E-03 after 2004 steps, step: 0.47975E-03 mylbfgs> Energy and RMS force= -1037.105336 0.4440040318E-03 after 2005 steps, step: 0.43380E-03 mylbfgs> Energy and RMS force= -1037.105336 0.6549476407E-03 after 2006 steps, step: 0.70298E-03 mylbfgs> Energy and RMS force= -1037.105336 0.2926483651E-03 after 2007 steps, step: 0.11525E-03 mylbfgs> Energy and RMS force= -1037.105337 0.2901650506E-03 after 2008 steps, step: 0.21124E-03 mylbfgs> Energy and RMS force= -1037.105337 0.3394893668E-03 after 2009 steps, step: 0.31068E-03 mylbfgs> Energy and RMS force= -1037.105337 0.7219713489E-03 after 2010 steps, step: 0.78194E-03 mylbfgs> Energy and RMS force= -1037.105337 0.2960386191E-03 after 2011 steps, step: 0.45206E-03 mylbfgs> Energy and RMS force= -1037.105337 0.2359353824E-03 after 2012 steps, step: 0.26677E-03 mylbfgs> Energy and RMS force= -1037.105338 0.2915502451E-03 after 2013 steps, step: 0.35529E-03 mylbfgs> Energy and RMS force= -1037.105338 0.5558041831E-03 after 2014 steps, step: 0.43424E-03 mylbfgs> Energy and RMS force= -1037.105338 0.3443595014E-03 after 2015 steps, step: 0.25637E-03 mylbfgs> Energy and RMS force= -1037.105338 0.2073349805E-03 after 2016 steps, step: 0.14651E-03 mylbfgs> Energy and RMS force= -1037.105338 0.2488578192E-03 after 2017 steps, step: 0.18414E-03 mylbfgs> Energy and RMS force= -1037.105338 0.3172311626E-03 after 2018 steps, step: 0.22602E-03 mylbfgs> Energy and RMS force= -1037.105338 0.3000836470E-03 after 2019 steps, step: 0.38871E-03 mylbfgs> Energy and RMS force= -1037.105338 0.5961861565E-03 after 2020 steps, step: 0.43427E-03 mylbfgs> Energy and RMS force= -1037.105338 0.2279770186E-03 after 2021 steps, step: 0.90372E-04 mylbfgs> Energy and RMS force= -1037.105339 0.2016099273E-03 after 2022 steps, step: 0.52838E-04 mylbfgs> Energy and RMS force= -1037.105339 0.2536038293E-03 after 2023 steps, step: 0.16582E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2554668163E-03 after 2024 steps, step: 0.28411E-03 mylbfgs> Energy and RMS force= -1037.105339 0.7906118817E-03 after 2025 steps, step: 0.57771E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2024627453E-03 after 2026 steps, step: 0.94883E-04 mylbfgs> Energy and RMS force= -1037.105339 0.1605448301E-03 after 2027 steps, step: 0.64511E-04 mylbfgs> Energy and RMS force= -1037.105339 0.2890273397E-03 after 2028 steps, step: 0.21161E-03 mylbfgs> Energy and RMS force= -1037.105339 0.4347782535E-03 after 2029 steps, step: 0.23810E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2510102635E-03 after 2030 steps, step: 0.10111E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2222485011E-03 after 2031 steps, step: 0.19255E-03 mylbfgs> Energy and RMS force= -1037.105339 0.2609113688E-03 after 2032 steps, step: 0.10337E-03 mylbfgs> Energy and RMS force= -1037.105339 0.7072674374E-03 after 2033 steps, step: 0.35079E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2348603041E-03 after 2034 steps, step: 0.13000E-03 mylbfgs> Energy and RMS force= -1037.105340 0.1942485579E-03 after 2035 steps, step: 0.60337E-04 mylbfgs> Energy and RMS force= -1037.105340 0.2288946462E-03 after 2036 steps, step: 0.17798E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2465507347E-03 after 2037 steps, step: 0.25991E-03 mylbfgs> Energy and RMS force= -1037.105340 0.1029157008E-02 after 2038 steps, step: 0.61390E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2122440369E-03 after 2039 steps, step: 0.11560E-03 mylbfgs> Energy and RMS force= -1037.105340 0.1607018434E-03 after 2040 steps, step: 0.71987E-04 mylbfgs> Energy and RMS force= -1037.105340 0.2185267517E-03 after 2041 steps, step: 0.18856E-03 mylbfgs> Energy and RMS force= -1037.105340 0.4516799316E-03 after 2042 steps, step: 0.18938E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2389658323E-03 after 2043 steps, step: 0.11145E-03 mylbfgs> Energy and RMS force= -1037.105340 0.1745521355E-03 after 2044 steps, step: 0.17736E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2006500608E-03 after 2045 steps, step: 0.13690E-03 mylbfgs> Energy and RMS force= -1037.105340 0.3503102078E-03 after 2046 steps, step: 0.28934E-03 mylbfgs> Energy and RMS force= -1037.105340 0.2335200091E-03 after 2047 steps, step: 0.25651E-03 mylbfgs> Energy and RMS force= -1037.105341 0.1650595274E-03 after 2048 steps, step: 0.60272E-04 mylbfgs> Energy and RMS force= -1037.105341 0.1959351628E-03 after 2049 steps, step: 0.12872E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2796737609E-03 after 2050 steps, step: 0.11494E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2342736607E-03 after 2051 steps, step: 0.20590E-03 mylbfgs> Energy and RMS force= -1037.105341 0.3285448577E-03 after 2052 steps, step: 0.27471E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2352795484E-03 after 2053 steps, step: 0.15779E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2347264895E-03 after 2054 steps, step: 0.11825E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2579160250E-03 after 2055 steps, step: 0.22237E-03 mylbfgs> Energy and RMS force= -1037.105341 0.5761775036E-03 after 2056 steps, step: 0.31571E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2456256095E-03 after 2057 steps, step: 0.12663E-03 mylbfgs> Energy and RMS force= -1037.105341 0.1962806732E-03 after 2058 steps, step: 0.10496E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2316833957E-03 after 2059 steps, step: 0.15503E-03 mylbfgs> Energy and RMS force= -1037.105341 0.2708219578E-03 after 2060 steps, step: 0.26476E-03 mylbfgs> Energy and RMS force= -1037.105341 0.4920704964E-03 after 2061 steps, step: 0.57055E-03 mylbfgs> Energy and RMS force= -1037.105342 0.1707157696E-03 after 2062 steps, step: 0.10717E-03 mylbfgs> Energy and RMS force= -1037.105342 0.1764868998E-03 after 2063 steps, step: 0.71534E-04 mylbfgs> Energy and RMS force= -1037.105342 0.2099540113E-03 after 2064 steps, step: 0.15258E-03 mylbfgs> Energy and RMS force= -1037.105342 0.5081072464E-03 after 2065 steps, step: 0.38142E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2038446416E-03 after 2066 steps, step: 0.16773E-03 mylbfgs> Energy and RMS force= -1037.105342 0.1581551478E-03 after 2067 steps, step: 0.10297E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2021658085E-03 after 2068 steps, step: 0.14909E-03 mylbfgs> Energy and RMS force= -1037.105342 0.3289931671E-03 after 2069 steps, step: 0.19560E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2086019575E-03 after 2070 steps, step: 0.18910E-03 mylbfgs> Energy and RMS force= -1037.105342 0.1875373894E-03 after 2071 steps, step: 0.17141E-03 mylbfgs> Energy and RMS force= -1037.105342 0.4015450167E-03 after 2072 steps, step: 0.19987E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2230757670E-03 after 2073 steps, step: 0.42808E-04 mylbfgs> Energy and RMS force= -1037.105342 0.2043611943E-03 after 2074 steps, step: 0.98594E-04 mylbfgs> Energy and RMS force= -1037.105342 0.2653843567E-03 after 2075 steps, step: 0.18022E-03 mylbfgs> Energy and RMS force= -1037.105342 0.2732236563E-03 after 2076 steps, step: 0.27647E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3349648260E-03 after 2077 steps, step: 0.44148E-03 mylbfgs> Energy and RMS force= -1037.105342 0.1074241685E-02 after 2078 steps, step: 0.78758E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1731654995E-03 after 2079 steps, step: 0.33636E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1510362148E-03 after 2080 steps, step: 0.56341E-04 mylbfgs> Energy and RMS force= -1037.105343 0.2519290767E-03 after 2081 steps, step: 0.14878E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3896324510E-03 after 2082 steps, step: 0.20164E-03 mylbfgs> Energy and RMS force= -1037.105343 0.2279780101E-03 after 2083 steps, step: 0.16297E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1871749203E-03 after 2084 steps, step: 0.35464E-03 mylbfgs> Energy and RMS force= -1037.105343 0.2256458663E-03 after 2085 steps, step: 0.17154E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3359957910E-03 after 2086 steps, step: 0.45015E-03 mylbfgs> Energy and RMS force= -1037.105343 0.2007950633E-03 after 2087 steps, step: 0.12063E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1839832736E-03 after 2088 steps, step: 0.10676E-03 mylbfgs> Energy and RMS force= -1037.105343 0.2036111380E-03 after 2089 steps, step: 0.14198E-03 mylbfgs> Energy and RMS force= -1037.105343 0.3350463764E-03 after 2090 steps, step: 0.24860E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1716421483E-03 after 2091 steps, step: 0.12139E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1377421997E-03 after 2092 steps, step: 0.15052E-03 mylbfgs> Energy and RMS force= -1037.105343 0.1669085904E-03 after 2093 steps, step: 0.12366E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2681666051E-03 after 2094 steps, step: 0.19607E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1779290683E-03 after 2095 steps, step: 0.99983E-04 mylbfgs> Energy and RMS force= -1037.105344 0.1501870629E-03 after 2096 steps, step: 0.10131E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1963708913E-03 after 2097 steps, step: 0.11914E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1891533797E-03 after 2098 steps, step: 0.91507E-04 mylbfgs> Energy and RMS force= -1037.105344 0.1941614511E-03 after 2099 steps, step: 0.15037E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2368343475E-03 after 2100 steps, step: 0.23351E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1727542928E-03 after 2101 steps, step: 0.11144E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1683817649E-03 after 2102 steps, step: 0.95753E-04 mylbfgs> Energy and RMS force= -1037.105344 0.2447549755E-03 after 2103 steps, step: 0.13120E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2252931416E-03 after 2104 steps, step: 0.15911E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1608672950E-03 after 2105 steps, step: 0.96295E-04 mylbfgs> Energy and RMS force= -1037.105344 0.1662407717E-03 after 2106 steps, step: 0.15032E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1955778535E-03 after 2107 steps, step: 0.14964E-03 mylbfgs> Energy and RMS force= -1037.105344 0.3102088516E-03 after 2108 steps, step: 0.29674E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1558160615E-03 after 2109 steps, step: 0.70692E-04 mylbfgs> Energy and RMS force= -1037.105344 0.1573436223E-03 after 2110 steps, step: 0.54528E-04 mylbfgs> Energy and RMS force= -1037.105344 0.2316223644E-03 after 2111 steps, step: 0.12433E-03 mylbfgs> Energy and RMS force= -1037.105344 0.2835947990E-03 after 2112 steps, step: 0.16049E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1531691758E-03 after 2113 steps, step: 0.68398E-04 mylbfgs> Energy and RMS force= -1037.105344 0.1535747829E-03 after 2114 steps, step: 0.14946E-03 mylbfgs> Energy and RMS force= -1037.105344 0.1757521560E-03 after 2115 steps, step: 0.10218E-03 mylbfgs> Energy and RMS force= -1037.105344 0.4635446622E-03 after 2116 steps, step: 0.33618E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1599913731E-03 after 2117 steps, step: 0.84884E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1379966261E-03 after 2118 steps, step: 0.39248E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1710367348E-03 after 2119 steps, step: 0.81523E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1903900418E-03 after 2120 steps, step: 0.15166E-03 mylbfgs> Energy and RMS force= -1037.105345 0.7238669334E-03 after 2121 steps, step: 0.39685E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1758292060E-03 after 2122 steps, step: 0.52320E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1255784899E-03 after 2123 steps, step: 0.52805E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1866566100E-03 after 2124 steps, step: 0.18905E-03 mylbfgs> Energy and RMS force= -1037.105345 0.3956272575E-03 after 2125 steps, step: 0.21225E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1932051523E-03 after 2126 steps, step: 0.70515E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1445393915E-03 after 2127 steps, step: 0.11043E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1821696243E-03 after 2128 steps, step: 0.10247E-03 mylbfgs> Energy and RMS force= -1037.105345 0.2430354626E-03 after 2129 steps, step: 0.20009E-03 mylbfgs> Energy and RMS force= -1037.105345 0.5726621246E-03 after 2130 steps, step: 0.40314E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1588743102E-03 after 2131 steps, step: 0.11023E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1464107099E-03 after 2132 steps, step: 0.70179E-04 mylbfgs> Energy and RMS force= -1037.105345 0.2003071888E-03 after 2133 steps, step: 0.15084E-03 mylbfgs> Energy and RMS force= -1037.105345 0.2289882639E-03 after 2134 steps, step: 0.20927E-03 mylbfgs> Energy and RMS force= -1037.105345 0.9849852424E-03 after 2135 steps, step: 0.50081E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1566402831E-03 after 2136 steps, step: 0.16431E-03 mylbfgs> Energy and RMS force= -1037.105345 0.1232520687E-03 after 2137 steps, step: 0.51242E-04 mylbfgs> Energy and RMS force= -1037.105345 0.1670042885E-03 after 2138 steps, step: 0.14874E-03 mylbfgs> Energy and RMS force= -1037.105345 0.2225237581E-03 after 2139 steps, step: 0.14102E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2604871598E-03 after 2140 steps, step: 0.28956E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1480264772E-03 after 2141 steps, step: 0.70759E-04 mylbfgs> Energy and RMS force= -1037.105346 0.1660872705E-03 after 2142 steps, step: 0.10469E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2072716570E-03 after 2143 steps, step: 0.11034E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2903891848E-03 after 2144 steps, step: 0.24624E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1749485678E-03 after 2145 steps, step: 0.12975E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1800716211E-03 after 2146 steps, step: 0.16456E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2132609776E-03 after 2147 steps, step: 0.15571E-03 mylbfgs> Energy and RMS force= -1037.105346 0.3872290572E-03 after 2148 steps, step: 0.30294E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1854592411E-03 after 2149 steps, step: 0.11086E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1660496857E-03 after 2150 steps, step: 0.66269E-04 mylbfgs> Energy and RMS force= -1037.105346 0.2012033783E-03 after 2151 steps, step: 0.10864E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2240736946E-03 after 2152 steps, step: 0.22281E-03 mylbfgs> Energy and RMS force= -1037.105346 0.5120124258E-03 after 2153 steps, step: 0.45371E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1720446656E-03 after 2154 steps, step: 0.10909E-03 mylbfgs> Energy and RMS force= -1037.105346 0.1585222983E-03 after 2155 steps, step: 0.67049E-04 mylbfgs> Energy and RMS force= -1037.105346 0.2151206403E-03 after 2156 steps, step: 0.17717E-03 mylbfgs> Energy and RMS force= -1037.105346 0.3302572640E-03 after 2157 steps, step: 0.26181E-03 mylbfgs> Energy and RMS force= -1037.105346 0.2460786293E-03 after 2158 steps, step: 0.35597E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1786338463E-03 after 2159 steps, step: 0.17091E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2141624590E-03 after 2160 steps, step: 0.14760E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2883586897E-03 after 2161 steps, step: 0.17926E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1928851452E-03 after 2162 steps, step: 0.25814E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1918432972E-03 after 2163 steps, step: 0.24658E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2437942958E-03 after 2164 steps, step: 0.23148E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2332291914E-03 after 2165 steps, step: 0.17801E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1798502506E-03 after 2166 steps, step: 0.19166E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2190659630E-03 after 2167 steps, step: 0.18886E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1957460887E-03 after 2168 steps, step: 0.19761E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2136664727E-03 after 2169 steps, step: 0.31200E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2370664592E-03 after 2170 steps, step: 0.35638E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2031314367E-03 after 2171 steps, step: 0.20972E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2215330774E-03 after 2172 steps, step: 0.31658E-03 mylbfgs> Energy and RMS force= -1037.105347 0.2364485767E-03 after 2173 steps, step: 0.19384E-03 mylbfgs> Energy and RMS force= -1037.105347 0.1935571964E-03 after 2174 steps, step: 0.20805E-03 mylbfgs> Energy and RMS force= -1037.105347 0.3087354734E-03 after 2175 steps, step: 0.27054E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2088155534E-03 after 2176 steps, step: 0.12950E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1872046298E-03 after 2177 steps, step: 0.11266E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1956835620E-03 after 2178 steps, step: 0.21907E-03 mylbfgs> Energy and RMS force= -1037.105348 0.4430061496E-03 after 2179 steps, step: 0.36127E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1822842639E-03 after 2180 steps, step: 0.40988E-04 mylbfgs> Energy and RMS force= -1037.105348 0.1451267459E-03 after 2181 steps, step: 0.67240E-04 mylbfgs> Energy and RMS force= -1037.105348 0.1834104522E-03 after 2182 steps, step: 0.15425E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1917868164E-03 after 2183 steps, step: 0.18769E-03 mylbfgs> Energy and RMS force= -1037.105348 0.2069732755E-03 after 2184 steps, step: 0.33534E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1179627125E-02 after 2185 steps, step: 0.64737E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1431478340E-03 after 2186 steps, step: 0.27764E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1129483926E-03 after 2187 steps, step: 0.51702E-04 mylbfgs> Energy and RMS force= -1037.105348 0.1857306265E-03 after 2188 steps, step: 0.16337E-03 mylbfgs> Energy and RMS force= -1037.105348 0.3095595360E-03 after 2189 steps, step: 0.13246E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1536245581E-03 after 2190 steps, step: 0.10147E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1231831256E-03 after 2191 steps, step: 0.20823E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1466378412E-03 after 2192 steps, step: 0.14800E-03 mylbfgs> Energy and RMS force= -1037.105348 0.3719638961E-03 after 2193 steps, step: 0.32609E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1594353544E-03 after 2194 steps, step: 0.18121E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1216719895E-03 after 2195 steps, step: 0.56907E-04 mylbfgs> Energy and RMS force= -1037.105348 0.1824275449E-03 after 2196 steps, step: 0.99218E-04 mylbfgs> Energy and RMS force= -1037.105348 0.2655775078E-03 after 2197 steps, step: 0.12324E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1720921642E-03 after 2198 steps, step: 0.59455E-04 mylbfgs> Energy and RMS force= -1037.105348 0.1375056630E-03 after 2199 steps, step: 0.24229E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1716175760E-03 after 2200 steps, step: 0.10305E-03 mylbfgs> Energy and RMS force= -1037.105348 0.1464650351E-03 after 2201 steps, step: 0.23371E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2256656358E-03 after 2202 steps, step: 0.17071E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2009944589E-03 after 2203 steps, step: 0.17243E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1665611950E-03 after 2204 steps, step: 0.11269E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1516009312E-03 after 2205 steps, step: 0.62501E-04 mylbfgs> Energy and RMS force= -1037.105349 0.4122789689E-03 after 2206 steps, step: 0.20458E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1416312572E-03 after 2207 steps, step: 0.10789E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1265280877E-03 after 2208 steps, step: 0.65363E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1454358877E-03 after 2209 steps, step: 0.19755E-03 mylbfgs> Energy and RMS force= -1037.105349 0.4263671143E-03 after 2210 steps, step: 0.25224E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1512425795E-03 after 2211 steps, step: 0.43567E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1041995030E-03 after 2212 steps, step: 0.64262E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1381718137E-03 after 2213 steps, step: 0.11005E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1531003005E-03 after 2214 steps, step: 0.13804E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2319152494E-03 after 2215 steps, step: 0.32910E-03 mylbfgs> Energy and RMS force= -1037.105349 0.6172114146E-03 after 2216 steps, step: 0.51257E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1149632989E-03 after 2217 steps, step: 0.20224E-03 mylbfgs> Energy and RMS force= -1037.105349 0.9408590817E-04 after 2218 steps, step: 0.37002E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1175990040E-03 after 2219 steps, step: 0.96012E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1745283238E-03 after 2220 steps, step: 0.15572E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2245370219E-03 after 2221 steps, step: 0.31692E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1364913331E-03 after 2222 steps, step: 0.94400E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1283273672E-03 after 2223 steps, step: 0.92361E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1485138756E-03 after 2224 steps, step: 0.11900E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2941105469E-03 after 2225 steps, step: 0.29736E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1770012622E-03 after 2226 steps, step: 0.12310E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1179897826E-03 after 2227 steps, step: 0.70204E-04 mylbfgs> Energy and RMS force= -1037.105349 0.1313965744E-03 after 2228 steps, step: 0.94035E-04 mylbfgs> Energy and RMS force= -1037.105349 0.2140294913E-03 after 2229 steps, step: 0.16902E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1907932067E-03 after 2230 steps, step: 0.19385E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1351676878E-03 after 2231 steps, step: 0.10616E-03 mylbfgs> Energy and RMS force= -1037.105349 0.1508606365E-03 after 2232 steps, step: 0.11842E-03 mylbfgs> Energy and RMS force= -1037.105349 0.2082294316E-03 after 2233 steps, step: 0.11418E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1719500744E-03 after 2234 steps, step: 0.17073E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1699181431E-03 after 2235 steps, step: 0.26295E-03 mylbfgs> Energy and RMS force= -1037.105350 0.3139978075E-03 after 2236 steps, step: 0.28637E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1723390422E-03 after 2237 steps, step: 0.81031E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1500268381E-03 after 2238 steps, step: 0.53931E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1433420051E-03 after 2239 steps, step: 0.11317E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1634771656E-03 after 2240 steps, step: 0.19222E-03 mylbfgs> Energy and RMS force= -1037.105350 0.4009733521E-03 after 2241 steps, step: 0.37916E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1345424595E-03 after 2242 steps, step: 0.56805E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1175098939E-03 after 2243 steps, step: 0.29941E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1590374736E-03 after 2244 steps, step: 0.13145E-03 mylbfgs> Energy and RMS force= -1037.105350 0.4029382420E-03 after 2245 steps, step: 0.24091E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1489945742E-03 after 2246 steps, step: 0.43613E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1175668619E-03 after 2247 steps, step: 0.74630E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1372620786E-03 after 2248 steps, step: 0.12198E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1441558190E-03 after 2249 steps, step: 0.18209E-03 mylbfgs> Energy and RMS force= -1037.105350 0.4554850444E-03 after 2250 steps, step: 0.33169E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1391274640E-03 after 2251 steps, step: 0.17153E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1105600255E-03 after 2252 steps, step: 0.38605E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1372781179E-03 after 2253 steps, step: 0.11326E-03 mylbfgs> Energy and RMS force= -1037.105350 0.2757227574E-03 after 2254 steps, step: 0.23734E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1685414668E-03 after 2255 steps, step: 0.25906E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1324123916E-03 after 2256 steps, step: 0.17613E-03 mylbfgs> Energy and RMS force= -1037.105350 0.2195470950E-03 after 2257 steps, step: 0.25788E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1880057616E-03 after 2258 steps, step: 0.12361E-03 mylbfgs> Energy and RMS force= -1037.105350 0.1683000598E-03 after 2259 steps, step: 0.95922E-04 mylbfgs> Energy and RMS force= -1037.105350 0.1891860629E-03 after 2260 steps, step: 0.28527E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2955346571E-03 after 2261 steps, step: 0.27609E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1705814291E-03 after 2262 steps, step: 0.94299E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1437955610E-03 after 2263 steps, step: 0.24298E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1600433966E-03 after 2264 steps, step: 0.20358E-03 mylbfgs> Energy and RMS force= -1037.105351 0.3858200089E-03 after 2265 steps, step: 0.54850E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2136815497E-03 after 2266 steps, step: 0.40603E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1378719826E-03 after 2267 steps, step: 0.67206E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1606490738E-03 after 2268 steps, step: 0.17350E-03 mylbfgs> Energy and RMS force= -1037.105351 0.3336755718E-03 after 2269 steps, step: 0.29591E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2157859238E-03 after 2270 steps, step: 0.21414E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1599851508E-03 after 2271 steps, step: 0.38013E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2318637666E-03 after 2272 steps, step: 0.22997E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1850843237E-03 after 2273 steps, step: 0.23265E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2509394502E-03 after 2274 steps, step: 0.27251E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2421450648E-03 after 2275 steps, step: 0.24343E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1623327679E-03 after 2276 steps, step: 0.73865E-04 mylbfgs> Energy and RMS force= -1037.105351 0.1550570507E-03 after 2277 steps, step: 0.13207E-03 mylbfgs> Energy and RMS force= -1037.105351 0.2091296936E-03 after 2278 steps, step: 0.25029E-03 mylbfgs> Energy and RMS force= -1037.105351 0.3171784682E-03 after 2279 steps, step: 0.50091E-03 mylbfgs> Energy and RMS force= -1037.105351 0.1419759780E-03 after 2280 steps, step: 0.11595E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1456186835E-03 after 2281 steps, step: 0.69399E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1729088183E-03 after 2282 steps, step: 0.15838E-03 mylbfgs> Energy and RMS force= -1037.105352 0.2466807690E-03 after 2283 steps, step: 0.28574E-03 mylbfgs> Energy and RMS force= -1037.105352 0.2768957224E-03 after 2284 steps, step: 0.41001E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1221646401E-03 after 2285 steps, step: 0.33488E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1418819767E-03 after 2286 steps, step: 0.47234E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1606013344E-03 after 2287 steps, step: 0.11445E-03 mylbfgs> Energy and RMS force= -1037.105352 0.4664288187E-03 after 2288 steps, step: 0.34478E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1433495944E-03 after 2289 steps, step: 0.18034E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1098761043E-03 after 2290 steps, step: 0.98363E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1394650630E-03 after 2291 steps, step: 0.18154E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1517318853E-03 after 2292 steps, step: 0.20259E-03 mylbfgs> Energy and RMS force= -1037.105352 0.7013789498E-03 after 2293 steps, step: 0.50330E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1137241376E-03 after 2294 steps, step: 0.13221E-03 mylbfgs> Energy and RMS force= -1037.105352 0.9379492535E-04 after 2295 steps, step: 0.36806E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1177121587E-03 after 2296 steps, step: 0.13112E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1712365607E-03 after 2297 steps, step: 0.16216E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1964651709E-03 after 2298 steps, step: 0.31096E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1192828303E-03 after 2299 steps, step: 0.10407E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1196428108E-03 after 2300 steps, step: 0.57121E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1457185204E-03 after 2301 steps, step: 0.11889E-03 mylbfgs> Energy and RMS force= -1037.105352 0.3366214215E-03 after 2302 steps, step: 0.25686E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1135775686E-03 after 2303 steps, step: 0.16039E-03 mylbfgs> Energy and RMS force= -1037.105352 0.9960436766E-04 after 2304 steps, step: 0.90562E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1207654019E-03 after 2305 steps, step: 0.11696E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1369137522E-03 after 2306 steps, step: 0.16932E-03 mylbfgs> Energy and RMS force= -1037.105352 0.5252668705E-03 after 2307 steps, step: 0.39192E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1116631186E-03 after 2308 steps, step: 0.79276E-04 mylbfgs> Energy and RMS force= -1037.105352 0.9085254458E-04 after 2309 steps, step: 0.56701E-04 mylbfgs> Energy and RMS force= -1037.105352 0.1254675609E-03 after 2310 steps, step: 0.18188E-03 mylbfgs> Energy and RMS force= -1037.105352 0.1557755724E-03 after 2311 steps, step: 0.19366E-03 mylbfgs> Energy and RMS force= -1037.105352 0.3273896183E-03 after 2312 steps, step: 0.48389E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1427427743E-03 after 2313 steps, step: 0.96466E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1238898303E-03 after 2314 steps, step: 0.50162E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1556437192E-03 after 2315 steps, step: 0.12163E-03 mylbfgs> Energy and RMS force= -1037.105353 0.3374874862E-03 after 2316 steps, step: 0.36847E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1620993594E-03 after 2317 steps, step: 0.19218E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1166454468E-03 after 2318 steps, step: 0.28417E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1423484290E-03 after 2319 steps, step: 0.21648E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2878345644E-03 after 2320 steps, step: 0.33561E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1396828326E-03 after 2321 steps, step: 0.15742E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1097859875E-03 after 2322 steps, step: 0.13169E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1336912364E-03 after 2323 steps, step: 0.17761E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2360884124E-03 after 2324 steps, step: 0.21871E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1336506195E-03 after 2325 steps, step: 0.17765E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1049946147E-03 after 2326 steps, step: 0.14846E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1643496172E-03 after 2327 steps, step: 0.21136E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1722815788E-03 after 2328 steps, step: 0.18692E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1378887971E-03 after 2329 steps, step: 0.11867E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2525967372E-03 after 2330 steps, step: 0.24546E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1424844226E-03 after 2331 steps, step: 0.65628E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1278142230E-03 after 2332 steps, step: 0.49432E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1859569240E-03 after 2333 steps, step: 0.17145E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2572918462E-03 after 2334 steps, step: 0.21112E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1211595203E-03 after 2335 steps, step: 0.69081E-04 mylbfgs> Energy and RMS force= -1037.105353 0.9166604958E-04 after 2336 steps, step: 0.13117E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1318482914E-03 after 2337 steps, step: 0.16703E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1445110155E-03 after 2338 steps, step: 0.19556E-03 mylbfgs> Energy and RMS force= -1037.105353 0.6023322549E-03 after 2339 steps, step: 0.38351E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1423121985E-03 after 2340 steps, step: 0.51509E-04 mylbfgs> Energy and RMS force= -1037.105353 0.8891053465E-04 after 2341 steps, step: 0.62829E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1224940097E-03 after 2342 steps, step: 0.15309E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1296840490E-03 after 2343 steps, step: 0.15597E-03 mylbfgs> Energy and RMS force= -1037.105353 0.6817846098E-03 after 2344 steps, step: 0.58089E-03 mylbfgs> Energy and RMS force= -1037.105353 0.1280516248E-03 after 2345 steps, step: 0.17590E-03 mylbfgs> Energy and RMS force= -1037.105353 0.8611964438E-04 after 2346 steps, step: 0.45498E-04 mylbfgs> Energy and RMS force= -1037.105353 0.1106592214E-03 after 2347 steps, step: 0.13474E-03 mylbfgs> Energy and RMS force= -1037.105353 0.2821352014E-03 after 2348 steps, step: 0.15200E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1404527971E-03 after 2349 steps, step: 0.85681E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1029321382E-03 after 2350 steps, step: 0.14314E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1229150901E-03 after 2351 steps, step: 0.12109E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2483487708E-03 after 2352 steps, step: 0.24138E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1331098732E-03 after 2353 steps, step: 0.21795E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1015756659E-03 after 2354 steps, step: 0.57343E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1534611096E-03 after 2355 steps, step: 0.13080E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2651599540E-03 after 2356 steps, step: 0.16753E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1363617406E-03 after 2357 steps, step: 0.60902E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1060434223E-03 after 2358 steps, step: 0.15626E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1191869909E-03 after 2359 steps, step: 0.12264E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1993246875E-03 after 2360 steps, step: 0.26452E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2075125072E-03 after 2361 steps, step: 0.31964E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1011843185E-03 after 2362 steps, step: 0.93161E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1142280832E-03 after 2363 steps, step: 0.92006E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1492421905E-03 after 2364 steps, step: 0.12424E-03 mylbfgs> Energy and RMS force= -1037.105354 0.3589484242E-03 after 2365 steps, step: 0.33336E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1289575889E-03 after 2366 steps, step: 0.11503E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1077279012E-03 after 2367 steps, step: 0.11237E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1377564773E-03 after 2368 steps, step: 0.18674E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1625977527E-03 after 2369 steps, step: 0.22112E-03 mylbfgs> Energy and RMS force= -1037.105354 0.4718765209E-03 after 2370 steps, step: 0.48499E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1193180324E-03 after 2371 steps, step: 0.14889E-03 mylbfgs> Energy and RMS force= -1037.105354 0.9265206931E-04 after 2372 steps, step: 0.59560E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1279530710E-03 after 2373 steps, step: 0.64483E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1559848992E-03 after 2374 steps, step: 0.14042E-03 mylbfgs> Energy and RMS force= -1037.105354 0.4046807664E-03 after 2375 steps, step: 0.46181E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1276211574E-03 after 2376 steps, step: 0.70797E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1005707850E-03 after 2377 steps, step: 0.89546E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1323575802E-03 after 2378 steps, step: 0.18206E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1647555278E-03 after 2379 steps, step: 0.18680E-03 mylbfgs> Energy and RMS force= -1037.105354 0.2557156335E-03 after 2380 steps, step: 0.37899E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1038369002E-03 after 2381 steps, step: 0.73192E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1135536907E-03 after 2382 steps, step: 0.57500E-04 mylbfgs> Energy and RMS force= -1037.105354 0.1387845801E-03 after 2383 steps, step: 0.78996E-04 mylbfgs> Energy and RMS force= -1037.105354 0.2823823444E-03 after 2384 steps, step: 0.24982E-03 mylbfgs> Energy and RMS force= -1037.105354 0.1259862166E-03 after 2385 steps, step: 0.22744E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1040416453E-03 after 2386 steps, step: 0.18008E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1399138198E-03 after 2387 steps, step: 0.21095E-03 mylbfgs> Energy and RMS force= -1037.105355 0.2160074475E-03 after 2388 steps, step: 0.21247E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1257424434E-03 after 2389 steps, step: 0.13878E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1031374508E-03 after 2390 steps, step: 0.14300E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1544475656E-03 after 2391 steps, step: 0.14519E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1692880819E-03 after 2392 steps, step: 0.16040E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1355891865E-03 after 2393 steps, step: 0.21260E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1911870243E-03 after 2394 steps, step: 0.41335E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1471821670E-03 after 2395 steps, step: 0.20089E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1492278097E-03 after 2396 steps, step: 0.18544E-03 mylbfgs> Energy and RMS force= -1037.105355 0.2114805453E-03 after 2397 steps, step: 0.31516E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1814900968E-03 after 2398 steps, step: 0.24229E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1147226717E-03 after 2399 steps, step: 0.82008E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1220044677E-03 after 2400 steps, step: 0.17268E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1473165008E-03 after 2401 steps, step: 0.16373E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1867123343E-03 after 2402 steps, step: 0.34443E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1115103466E-03 after 2403 steps, step: 0.10179E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1245458025E-03 after 2404 steps, step: 0.80086E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1522602504E-03 after 2405 steps, step: 0.10555E-03 mylbfgs> Energy and RMS force= -1037.105355 0.2747151647E-03 after 2406 steps, step: 0.24133E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1174163165E-03 after 2407 steps, step: 0.57014E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1087717425E-03 after 2408 steps, step: 0.82509E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1385597413E-03 after 2409 steps, step: 0.12986E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1634310323E-03 after 2410 steps, step: 0.23850E-03 mylbfgs> Energy and RMS force= -1037.105355 0.4644521875E-03 after 2411 steps, step: 0.54812E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1105417945E-03 after 2412 steps, step: 0.13343E-03 mylbfgs> Energy and RMS force= -1037.105355 0.9220137886E-04 after 2413 steps, step: 0.19144E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1310409591E-03 after 2414 steps, step: 0.94618E-04 mylbfgs> Energy and RMS force= -1037.105355 0.1758013827E-03 after 2415 steps, step: 0.17073E-03 mylbfgs> Energy and RMS force= -1037.105355 0.2426676513E-03 after 2416 steps, step: 0.43100E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1176377299E-03 after 2417 steps, step: 0.11370E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1382213557E-03 after 2418 steps, step: 0.13588E-03 mylbfgs> Energy and RMS force= -1037.105355 0.1608993373E-03 after 2419 steps, step: 0.16175E-03 mylbfgs> Energy and RMS force= -1037.105355 0.4294791437E-03 after 2420 steps, step: 0.42360E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1372726053E-03 after 2421 steps, step: 0.92244E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1039778781E-03 after 2422 steps, step: 0.88132E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1317694017E-03 after 2423 steps, step: 0.17971E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1481116687E-03 after 2424 steps, step: 0.24907E-03 mylbfgs> Energy and RMS force= -1037.105356 0.5074846303E-03 after 2425 steps, step: 0.59834E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1125794570E-03 after 2426 steps, step: 0.11210E-03 mylbfgs> Energy and RMS force= -1037.105356 0.9243528368E-04 after 2427 steps, step: 0.63357E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1309373507E-03 after 2428 steps, step: 0.13615E-03 mylbfgs> Energy and RMS force= -1037.105356 0.2299524721E-03 after 2429 steps, step: 0.21810E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1491885181E-03 after 2430 steps, step: 0.23518E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1140456861E-03 after 2431 steps, step: 0.24786E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1686821234E-03 after 2432 steps, step: 0.28851E-03 mylbfgs> Energy and RMS force= -1037.105356 0.2533876105E-03 after 2433 steps, step: 0.35020E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1373665249E-03 after 2434 steps, step: 0.49603E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1254284425E-03 after 2435 steps, step: 0.11300E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1414640574E-03 after 2436 steps, step: 0.12826E-03 mylbfgs> Energy and RMS force= -1037.105356 0.2930913266E-03 after 2437 steps, step: 0.33816E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1268151707E-03 after 2438 steps, step: 0.23204E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1069408824E-03 after 2439 steps, step: 0.79789E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1378400352E-03 after 2440 steps, step: 0.18858E-03 mylbfgs> Energy and RMS force= -1037.105356 0.2765558926E-03 after 2441 steps, step: 0.25476E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1317476440E-03 after 2442 steps, step: 0.62835E-04 mylbfgs> Energy and RMS force= -1037.105356 0.9738307783E-04 after 2443 steps, step: 0.99567E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1214763570E-03 after 2444 steps, step: 0.11022E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1421806965E-03 after 2445 steps, step: 0.21150E-03 mylbfgs> Energy and RMS force= -1037.105356 0.5272513582E-03 after 2446 steps, step: 0.43966E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1212880380E-03 after 2447 steps, step: 0.67063E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8561733796E-04 after 2448 steps, step: 0.16088E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1152884304E-03 after 2449 steps, step: 0.10769E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1340913987E-03 after 2450 steps, step: 0.16867E-03 mylbfgs> Energy and RMS force= -1037.105356 0.5105746029E-03 after 2451 steps, step: 0.50142E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1107969500E-03 after 2452 steps, step: 0.59553E-04 mylbfgs> Energy and RMS force= -1037.105356 0.8175475536E-04 after 2453 steps, step: 0.39135E-04 mylbfgs> Energy and RMS force= -1037.105356 0.1092615750E-03 after 2454 steps, step: 0.14770E-03 mylbfgs> Energy and RMS force= -1037.105356 0.1278095942E-03 after 2455 steps, step: 0.16111E-03 mylbfgs> Energy and RMS force= -1037.105356 0.4436568469E-03 after 2456 steps, step: 0.43358E-03 mylbfgs> Energy and RMS force= -1037.105357 0.9429433783E-04 after 2457 steps, step: 0.12032E-03 mylbfgs> Energy and RMS force= -1037.105357 0.7726967962E-04 after 2458 steps, step: 0.53805E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1087270616E-03 after 2459 steps, step: 0.13444E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1507363562E-03 after 2460 steps, step: 0.16438E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1857467432E-03 after 2461 steps, step: 0.35121E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1018597123E-03 after 2462 steps, step: 0.11153E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1196049578E-03 after 2463 steps, step: 0.15841E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1476694554E-03 after 2464 steps, step: 0.14962E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1892175837E-03 after 2465 steps, step: 0.30159E-03 mylbfgs> Energy and RMS force= -1037.105357 0.9520962389E-04 after 2466 steps, step: 0.97765E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1030265986E-03 after 2467 steps, step: 0.97988E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1166168716E-03 after 2468 steps, step: 0.99846E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2648762504E-03 after 2469 steps, step: 0.25171E-03 mylbfgs> Energy and RMS force= -1037.105357 0.8970769549E-04 after 2470 steps, step: 0.55073E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7366166004E-04 after 2471 steps, step: 0.60124E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9635435258E-04 after 2472 steps, step: 0.92652E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1298376400E-03 after 2473 steps, step: 0.11685E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1230545682E-03 after 2474 steps, step: 0.20705E-03 mylbfgs> Energy and RMS force= -1037.105357 0.7486996375E-04 after 2475 steps, step: 0.55249E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9349519700E-04 after 2476 steps, step: 0.75690E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1166332394E-03 after 2477 steps, step: 0.84109E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9771870267E-04 after 2478 steps, step: 0.16259E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1095921410E-03 after 2479 steps, step: 0.12410E-03 mylbfgs> Energy and RMS force= -1037.105357 0.8567136926E-04 after 2480 steps, step: 0.91334E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8345612027E-04 after 2481 steps, step: 0.51139E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1374050589E-03 after 2482 steps, step: 0.10317E-03 mylbfgs> Energy and RMS force= -1037.105357 0.8136134857E-04 after 2483 steps, step: 0.10450E-03 mylbfgs> Energy and RMS force= -1037.105357 0.8100895590E-04 after 2484 steps, step: 0.77223E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1105486020E-03 after 2485 steps, step: 0.13902E-03 mylbfgs> Energy and RMS force= -1037.105357 0.1668030583E-03 after 2486 steps, step: 0.15461E-03 mylbfgs> Energy and RMS force= -1037.105357 0.8018096205E-04 after 2487 steps, step: 0.16732E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7114913380E-04 after 2488 steps, step: 0.43856E-04 mylbfgs> Energy and RMS force= -1037.105357 0.8586052310E-04 after 2489 steps, step: 0.46777E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1036204950E-03 after 2490 steps, step: 0.11436E-03 mylbfgs> Energy and RMS force= -1037.105357 0.3131363325E-03 after 2491 steps, step: 0.21563E-03 mylbfgs> Energy and RMS force= -1037.105357 0.6236530369E-04 after 2492 steps, step: 0.73756E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5186017353E-04 after 2493 steps, step: 0.16995E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7146878280E-04 after 2494 steps, step: 0.67728E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9352102953E-04 after 2495 steps, step: 0.95816E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1142474517E-03 after 2496 steps, step: 0.19464E-03 mylbfgs> Energy and RMS force= -1037.105357 0.5149933667E-04 after 2497 steps, step: 0.23680E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5754844882E-04 after 2498 steps, step: 0.30401E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6804257671E-04 after 2499 steps, step: 0.62350E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1680340130E-03 after 2500 steps, step: 0.16595E-03 mylbfgs> Energy and RMS force= -1037.105357 0.5385958777E-04 after 2501 steps, step: 0.25428E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4543393499E-04 after 2502 steps, step: 0.24145E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5857949073E-04 after 2503 steps, step: 0.46784E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6542098347E-04 after 2504 steps, step: 0.66084E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2572605630E-03 after 2505 steps, step: 0.15601E-03 mylbfgs> Energy and RMS force= -1037.105357 0.4824227661E-04 after 2506 steps, step: 0.37824E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3712921525E-04 after 2507 steps, step: 0.11037E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4969714026E-04 after 2508 steps, step: 0.40088E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6952171854E-04 after 2509 steps, step: 0.49303E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6616877323E-04 after 2510 steps, step: 0.95706E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4805677906E-04 after 2511 steps, step: 0.33387E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5858572877E-04 after 2512 steps, step: 0.41953E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7355702859E-04 after 2513 steps, step: 0.41164E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5178454091E-04 after 2514 steps, step: 0.54722E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6321247362E-04 after 2515 steps, step: 0.71143E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5729749494E-04 after 2516 steps, step: 0.51120E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5388771462E-04 after 2517 steps, step: 0.34634E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1013578529E-03 after 2518 steps, step: 0.10482E-03 mylbfgs> Energy and RMS force= -1037.105357 0.5040662719E-04 after 2519 steps, step: 0.33846E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4791979022E-04 after 2520 steps, step: 0.11832E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6007623497E-04 after 2521 steps, step: 0.52735E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1491394406E-03 after 2522 steps, step: 0.10850E-03 mylbfgs> Energy and RMS force= -1037.105357 0.5256358988E-04 after 2523 steps, step: 0.84869E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3711301767E-04 after 2524 steps, step: 0.23069E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5035565592E-04 after 2525 steps, step: 0.47873E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5637185947E-04 after 2526 steps, step: 0.54183E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1777192675E-03 after 2527 steps, step: 0.12335E-03 mylbfgs> Energy and RMS force= -1037.105357 0.4550301683E-04 after 2528 steps, step: 0.35954E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3388039481E-04 after 2529 steps, step: 0.27682E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4376867176E-04 after 2530 steps, step: 0.53622E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7077768857E-04 after 2531 steps, step: 0.61149E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4555157204E-04 after 2532 steps, step: 0.83404E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3772975470E-04 after 2533 steps, step: 0.35494E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6433576408E-04 after 2534 steps, step: 0.56877E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5652083274E-04 after 2535 steps, step: 0.33294E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4795547030E-04 after 2536 steps, step: 0.29530E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6354784503E-04 after 2537 steps, step: 0.90847E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7399279015E-04 after 2538 steps, step: 0.42653E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4581199808E-04 after 2539 steps, step: 0.89780E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3621051518E-04 after 2540 steps, step: 0.37460E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4118151033E-04 after 2541 steps, step: 0.27947E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1128935148E-03 after 2542 steps, step: 0.86069E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3969081764E-04 after 2543 steps, step: 0.37662E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3329077604E-04 after 2544 steps, step: 0.11287E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4190171397E-04 after 2545 steps, step: 0.34971E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7928556774E-04 after 2546 steps, step: 0.67906E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4084961665E-04 after 2547 steps, step: 0.40537E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2980708327E-04 after 2548 steps, step: 0.32559E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4009223134E-04 after 2549 steps, step: 0.26643E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5261920427E-04 after 2550 steps, step: 0.32336E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3706419013E-04 after 2551 steps, step: 0.24386E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4077274000E-04 after 2552 steps, step: 0.42012E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5408302759E-04 after 2553 steps, step: 0.27865E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3909984983E-04 after 2554 steps, step: 0.10653E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3493765803E-04 after 2555 steps, step: 0.40891E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4988628608E-04 after 2556 steps, step: 0.28246E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3708927494E-04 after 2557 steps, step: 0.26946E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4420930178E-04 after 2558 steps, step: 0.43622E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4723919465E-04 after 2559 steps, step: 0.22926E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3234971045E-04 after 2560 steps, step: 0.45398E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3016767584E-04 after 2561 steps, step: 0.14927E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3843233440E-04 after 2562 steps, step: 0.23686E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3922346891E-04 after 2563 steps, step: 0.53552E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4907126202E-04 after 2564 steps, step: 0.42229E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3281330023E-04 after 2565 steps, step: 0.22497E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3050588497E-04 after 2566 steps, step: 0.23219E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4035590228E-04 after 2567 steps, step: 0.22322E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3370866280E-04 after 2568 steps, step: 0.39919E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3532173534E-04 after 2569 steps, step: 0.37360E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3313784094E-04 after 2570 steps, step: 0.43280E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3295481407E-04 after 2571 steps, step: 0.36568E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3708428619E-04 after 2572 steps, step: 0.62134E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3931284756E-04 after 2573 steps, step: 0.44259E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3283455232E-04 after 2574 steps, step: 0.29109E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3821409516E-04 after 2575 steps, step: 0.40633E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3740645511E-04 after 2576 steps, step: 0.35878E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2980192731E-04 after 2577 steps, step: 0.30124E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3291524496E-04 after 2578 steps, step: 0.61138E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5237850248E-04 after 2579 steps, step: 0.51768E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3111160104E-04 after 2580 steps, step: 0.96298E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2725474301E-04 after 2581 steps, step: 0.20420E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3057517670E-04 after 2582 steps, step: 0.15876E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7749228022E-04 after 2583 steps, step: 0.43587E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2567546163E-04 after 2584 steps, step: 0.13891E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2120147370E-04 after 2585 steps, step: 0.12435E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2386761803E-04 after 2586 steps, step: 0.30455E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4779008457E-04 after 2587 steps, step: 0.40987E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2503601273E-04 after 2588 steps, step: 0.30840E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2042222598E-04 after 2589 steps, step: 0.20987E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2734765596E-04 after 2590 steps, step: 0.21147E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4807350472E-04 after 2591 steps, step: 0.35272E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2448999840E-04 after 2592 steps, step: 0.10073E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2100222550E-04 after 2593 steps, step: 0.11992E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2444338993E-04 after 2594 steps, step: 0.14830E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5502136004E-04 after 2595 steps, step: 0.33323E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2165013466E-04 after 2596 steps, step: 0.12517E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1809869848E-04 after 2597 steps, step: 0.72073E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2292015438E-04 after 2598 steps, step: 0.14665E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3212261096E-04 after 2599 steps, step: 0.26835E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3613492315E-04 after 2600 steps, step: 0.52380E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1841138402E-04 after 2601 steps, step: 0.10901E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2102718829E-04 after 2602 steps, step: 0.14832E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2524136969E-04 after 2603 steps, step: 0.20891E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5523515758E-04 after 2604 steps, step: 0.50895E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1914769435E-04 after 2605 steps, step: 0.10139E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1626480330E-04 after 2606 steps, step: 0.96196E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2092068130E-04 after 2607 steps, step: 0.16628E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3240512611E-04 after 2608 steps, step: 0.25244E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2214892791E-04 after 2609 steps, step: 0.26376E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1700611574E-04 after 2610 steps, step: 0.11341E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2432335190E-04 after 2611 steps, step: 0.17100E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2252146735E-04 after 2612 steps, step: 0.11227E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1949301356E-04 after 2613 steps, step: 0.19061E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2921872538E-04 after 2614 steps, step: 0.30803E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1939749997E-04 after 2615 steps, step: 0.20386E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1803605376E-04 after 2616 steps, step: 0.11596E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2688305029E-04 after 2617 steps, step: 0.32106E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2628318820E-04 after 2618 steps, step: 0.19351E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1735294008E-04 after 2619 steps, step: 0.20321E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1657434007E-04 after 2620 steps, step: 0.11425E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1817230137E-04 after 2621 steps, step: 0.10997E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4170617248E-04 after 2622 steps, step: 0.31103E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1474972553E-04 after 2623 steps, step: 0.64551E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1365501789E-04 after 2624 steps, step: 0.48023E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1775762695E-04 after 2625 steps, step: 0.16368E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3559010508E-04 after 2626 steps, step: 0.29498E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1803655662E-04 after 2627 steps, step: 0.16709E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1388005673E-04 after 2628 steps, step: 0.14840E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1732071319E-04 after 2629 steps, step: 0.13214E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3219317203E-04 after 2630 steps, step: 0.19911E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1677647974E-04 after 2631 steps, step: 0.12091E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1375143974E-04 after 2632 steps, step: 0.86607E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1763571726E-04 after 2633 steps, step: 0.13350E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3173774031E-04 after 2634 steps, step: 0.18086E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1605484515E-04 after 2635 steps, step: 0.73100E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1321494482E-04 after 2636 steps, step: 0.10086E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1614068661E-04 after 2637 steps, step: 0.11511E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3150862607E-04 after 2638 steps, step: 0.26218E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1494421419E-04 after 2639 steps, step: 0.12973E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1226709758E-04 after 2640 steps, step: 0.69029E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1536855601E-04 after 2641 steps, step: 0.88886E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2682604781E-04 after 2642 steps, step: 0.13450E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1569770909E-04 after 2643 steps, step: 0.10868E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1260593498E-04 after 2644 steps, step: 0.10758E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1795814802E-04 after 2645 steps, step: 0.13855E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2077767228E-04 after 2646 steps, step: 0.18747E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1483034416E-04 after 2647 steps, step: 0.12766E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1828556402E-04 after 2648 steps, step: 0.22194E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1949797684E-04 after 2649 steps, step: 0.11046E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1354292765E-04 after 2650 steps, step: 0.38856E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1146759261E-04 after 2651 steps, step: 0.18514E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1364247079E-04 after 2652 steps, step: 0.10384E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1303067370E-04 after 2653 steps, step: 0.20794E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1692556338E-04 after 2654 steps, step: 0.12730E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1083727800E-04 after 2655 steps, step: 0.88949E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9453327800E-05 after 2656 steps, step: 0.13406E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1289072734E-04 after 2657 steps, step: 0.11987E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1112595475E-04 after 2658 steps, step: 0.15008E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1051499895E-04 after 2659 steps, step: 0.89528E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1252785803E-04 after 2660 steps, step: 0.12654E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1080826416E-04 after 2661 steps, step: 0.79500E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1062733219E-04 after 2662 steps, step: 0.10525E-04 mylbfgs> Energy and RMS force= -1037.105357 0.2010357499E-04 after 2663 steps, step: 0.12704E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9654417906E-05 after 2664 steps, step: 0.38548E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9285441412E-05 after 2665 steps, step: 0.45137E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1086626310E-04 after 2666 steps, step: 0.80614E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1384628611E-04 after 2667 steps, step: 0.10646E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1617449857E-04 after 2668 steps, step: 0.17755E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7658790827E-05 after 2669 steps, step: 0.48988E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9194413613E-05 after 2670 steps, step: 0.69150E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1078673757E-04 after 2671 steps, step: 0.99790E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2322371224E-04 after 2672 steps, step: 0.23246E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9219331014E-05 after 2673 steps, step: 0.13476E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7101948225E-05 after 2674 steps, step: 0.42308E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1015847041E-04 after 2675 steps, step: 0.71369E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1741856282E-04 after 2676 steps, step: 0.84337E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1055542460E-04 after 2677 steps, step: 0.37803E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8405361761E-05 after 2678 steps, step: 0.81145E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1021741887E-04 after 2679 steps, step: 0.57405E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1828052883E-04 after 2680 steps, step: 0.16477E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1004708123E-04 after 2681 steps, step: 0.71647E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8858333891E-05 after 2682 steps, step: 0.37950E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1107812849E-04 after 2683 steps, step: 0.71908E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1723238250E-04 after 2684 steps, step: 0.10655E-04 mylbfgs> Energy and RMS force= -1037.105357 0.9360133573E-05 after 2685 steps, step: 0.38351E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7783473746E-05 after 2686 steps, step: 0.66184E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9058641129E-05 after 2687 steps, step: 0.50503E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1730008627E-04 after 2688 steps, step: 0.14199E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1014441035E-04 after 2689 steps, step: 0.10097E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7023079287E-05 after 2690 steps, step: 0.23124E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9018395173E-05 after 2691 steps, step: 0.60070E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1178874161E-04 after 2692 steps, step: 0.69812E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8642081958E-05 after 2693 steps, step: 0.58098E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8780113111E-05 after 2694 steps, step: 0.11905E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1011284193E-04 after 2695 steps, step: 0.66630E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7713683557E-05 after 2696 steps, step: 0.22366E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7340330183E-05 after 2697 steps, step: 0.10693E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1051046492E-04 after 2698 steps, step: 0.65016E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8577181061E-05 after 2699 steps, step: 0.52527E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1107514512E-04 after 2700 steps, step: 0.15783E-04 mylbfgs> Energy and RMS force= -1037.105357 0.1127285615E-04 after 2701 steps, step: 0.67746E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7035621228E-05 after 2702 steps, step: 0.23271E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5867161144E-05 after 2703 steps, step: 0.59757E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6874118349E-05 after 2704 steps, step: 0.53108E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1776582699E-04 after 2705 steps, step: 0.12948E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6757087852E-05 after 2706 steps, step: 0.61254E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5594356205E-05 after 2707 steps, step: 0.33252E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7338696299E-05 after 2708 steps, step: 0.71359E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1254350610E-04 after 2709 steps, step: 0.11855E-04 mylbfgs> Energy and RMS force= -1037.105357 0.7691623432E-05 after 2710 steps, step: 0.16008E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5928148717E-05 after 2711 steps, step: 0.65827E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1041347809E-04 after 2712 steps, step: 0.99507E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1089671110E-04 after 2713 steps, step: 0.74020E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7093907598E-05 after 2714 steps, step: 0.27555E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6534300878E-05 after 2715 steps, step: 0.89974E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7834891826E-05 after 2716 steps, step: 0.47331E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6890182740E-05 after 2717 steps, step: 0.85448E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2063459854E-04 after 2718 steps, step: 0.11600E-04 mylbfgs> Energy and RMS force= -1037.105357 0.6417048320E-05 after 2719 steps, step: 0.12261E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4749516952E-05 after 2720 steps, step: 0.11055E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6381903411E-05 after 2721 steps, step: 0.34324E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7932468105E-05 after 2722 steps, step: 0.57575E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1471513370E-04 after 2723 steps, step: 0.12984E-04 mylbfgs> Energy and RMS force= -1037.105357 0.5444090114E-05 after 2724 steps, step: 0.25880E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5535531128E-05 after 2725 steps, step: 0.23540E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6746473164E-05 after 2726 steps, step: 0.48670E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1718354103E-04 after 2727 steps, step: 0.92181E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6431009645E-05 after 2728 steps, step: 0.31283E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4763454469E-05 after 2729 steps, step: 0.27760E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6016480567E-05 after 2730 steps, step: 0.44814E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6758966449E-05 after 2731 steps, step: 0.61917E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2560305226E-04 after 2732 steps, step: 0.15015E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4720620148E-05 after 2733 steps, step: 0.46770E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3735951496E-05 after 2734 steps, step: 0.84134E-06 mylbfgs> Energy and RMS force= -1037.105357 0.4805482687E-05 after 2735 steps, step: 0.29718E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7123772948E-05 after 2736 steps, step: 0.48119E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6870720452E-05 after 2737 steps, step: 0.10139E-04 mylbfgs> Energy and RMS force= -1037.105357 0.4389339079E-05 after 2738 steps, step: 0.38045E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5101316317E-05 after 2739 steps, step: 0.54439E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6472637337E-05 after 2740 steps, step: 0.56128E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4996893012E-05 after 2741 steps, step: 0.84399E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7476019246E-05 after 2742 steps, step: 0.98559E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4493499496E-05 after 2743 steps, step: 0.30915E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4351969901E-05 after 2744 steps, step: 0.15119E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5725516287E-05 after 2745 steps, step: 0.37841E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9090843801E-05 after 2746 steps, step: 0.65029E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4624957088E-05 after 2747 steps, step: 0.12761E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4350003325E-05 after 2748 steps, step: 0.27345E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5209748297E-05 after 2749 steps, step: 0.33977E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9962120381E-05 after 2750 steps, step: 0.69086E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5138825846E-05 after 2751 steps, step: 0.64297E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4081327376E-05 after 2752 steps, step: 0.22806E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5953923930E-05 after 2753 steps, step: 0.54712E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9696359873E-05 after 2754 steps, step: 0.75103E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5989717393E-05 after 2755 steps, step: 0.32371E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4655820984E-05 after 2756 steps, step: 0.72330E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5495875683E-05 after 2757 steps, step: 0.36819E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9581326432E-05 after 2758 steps, step: 0.97178E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5123161085E-05 after 2759 steps, step: 0.31715E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4727744953E-05 after 2760 steps, step: 0.30189E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5660466984E-05 after 2761 steps, step: 0.60132E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1102784884E-04 after 2762 steps, step: 0.88591E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4810135718E-05 after 2763 steps, step: 0.19687E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3817726475E-05 after 2764 steps, step: 0.32698E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4523527185E-05 after 2765 steps, step: 0.37614E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5392976354E-05 after 2766 steps, step: 0.68817E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1594606787E-04 after 2767 steps, step: 0.13714E-04 mylbfgs> Energy and RMS force= -1037.105357 0.3690617361E-05 after 2768 steps, step: 0.40610E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3179035740E-05 after 2769 steps, step: 0.12971E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4301478096E-05 after 2770 steps, step: 0.36260E-05 mylbfgs> Energy and RMS force= -1037.105357 0.6876881324E-05 after 2771 steps, step: 0.63744E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5542793776E-05 after 2772 steps, step: 0.99345E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3580328243E-05 after 2773 steps, step: 0.35482E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4605148742E-05 after 2774 steps, step: 0.47775E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5461827363E-05 after 2775 steps, step: 0.28922E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4467121221E-05 after 2776 steps, step: 0.30374E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9294444559E-05 after 2777 steps, step: 0.69640E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3896729605E-05 after 2778 steps, step: 0.19605E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3253781335E-05 after 2779 steps, step: 0.10485E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4012617260E-05 after 2780 steps, step: 0.49756E-05 mylbfgs> Energy and RMS force= -1037.105357 0.8938512776E-05 after 2781 steps, step: 0.50072E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3733479263E-05 after 2782 steps, step: 0.10329E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2631237667E-05 after 2783 steps, step: 0.16388E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3642679324E-05 after 2784 steps, step: 0.29889E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4131351769E-05 after 2785 steps, step: 0.40269E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1283259536E-04 after 2786 steps, step: 0.98753E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3609351808E-05 after 2787 steps, step: 0.18325E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2515800315E-05 after 2788 steps, step: 0.82003E-06 mylbfgs> Energy and RMS force= -1037.105357 0.3277525675E-05 after 2789 steps, step: 0.23788E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3907821240E-05 after 2790 steps, step: 0.32062E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1030875197E-04 after 2791 steps, step: 0.79903E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2439733991E-05 after 2792 steps, step: 0.18797E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2206686886E-05 after 2793 steps, step: 0.85559E-06 mylbfgs> Energy and RMS force= -1037.105357 0.3004191903E-05 after 2794 steps, step: 0.34431E-05 mylbfgs> Energy and RMS force= -1037.105357 0.7266843524E-05 after 2795 steps, step: 0.66549E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3055306609E-05 after 2796 steps, step: 0.19914E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2360955519E-05 after 2797 steps, step: 0.25406E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2994685550E-05 after 2798 steps, step: 0.32692E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3594104947E-05 after 2799 steps, step: 0.49766E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1230673063E-04 after 2800 steps, step: 0.94443E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3114193244E-05 after 2801 steps, step: 0.12170E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2243061856E-05 after 2802 steps, step: 0.13196E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2939309462E-05 after 2803 steps, step: 0.25835E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3552343448E-05 after 2804 steps, step: 0.36621E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9799275808E-05 after 2805 steps, step: 0.94650E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2442628042E-05 after 2806 steps, step: 0.97574E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2051846989E-05 after 2807 steps, step: 0.49066E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2742500907E-05 after 2808 steps, step: 0.27603E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4611940825E-05 after 2809 steps, step: 0.52113E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3142946189E-05 after 2810 steps, step: 0.61401E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2485559786E-05 after 2811 steps, step: 0.36374E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3975780418E-05 after 2812 steps, step: 0.40630E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3392836307E-05 after 2813 steps, step: 0.24495E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2876615869E-05 after 2814 steps, step: 0.34555E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3659877846E-05 after 2815 steps, step: 0.64197E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3242742840E-05 after 2816 steps, step: 0.43258E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2492980974E-05 after 2817 steps, step: 0.99621E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2396951548E-05 after 2818 steps, step: 0.39129E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3490279511E-05 after 2819 steps, step: 0.33308E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2622156564E-05 after 2820 steps, step: 0.19779E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2308189050E-05 after 2821 steps, step: 0.51942E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2917168843E-05 after 2822 steps, step: 0.16891E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2329597953E-05 after 2823 steps, step: 0.14292E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3159503627E-05 after 2824 steps, step: 0.38925E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2974874724E-05 after 2825 steps, step: 0.29877E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2082332429E-05 after 2826 steps, step: 0.85338E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2003936988E-05 after 2827 steps, step: 0.23667E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2665353469E-05 after 2828 steps, step: 0.21066E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2455861387E-05 after 2829 steps, step: 0.36682E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4607687833E-05 after 2830 steps, step: 0.36221E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2178656917E-05 after 2831 steps, step: 0.96979E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2017455025E-05 after 2832 steps, step: 0.12685E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2410928798E-05 after 2833 steps, step: 0.18499E-05 mylbfgs> Energy and RMS force= -1037.105357 0.5098389549E-05 after 2834 steps, step: 0.39250E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2327454598E-05 after 2835 steps, step: 0.23970E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1757135575E-05 after 2836 steps, step: 0.13501E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2199146987E-05 after 2837 steps, step: 0.17911E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3978256574E-05 after 2838 steps, step: 0.29130E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2222278088E-05 after 2839 steps, step: 0.13770E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1798267374E-05 after 2840 steps, step: 0.21009E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2081759802E-05 after 2841 steps, step: 0.14030E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4847162764E-05 after 2842 steps, step: 0.29105E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1953389895E-05 after 2843 steps, step: 0.10397E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1680064595E-05 after 2844 steps, step: 0.14960E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1965138744E-05 after 2845 steps, step: 0.25743E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3522150515E-05 after 2846 steps, step: 0.36164E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1818975651E-05 after 2847 steps, step: 0.31002E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1456155521E-05 after 2848 steps, step: 0.12714E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2211835821E-05 after 2849 steps, step: 0.17918E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2473680381E-05 after 2850 steps, step: 0.22343E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1907834223E-05 after 2851 steps, step: 0.19974E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2734368865E-05 after 2852 steps, step: 0.50076E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2332058134E-05 after 2853 steps, step: 0.20441E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1876237019E-05 after 2854 steps, step: 0.48681E-06 mylbfgs> Energy and RMS force= -1037.105357 0.2233380621E-05 after 2855 steps, step: 0.27949E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2952589027E-05 after 2856 steps, step: 0.18560E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1865815522E-05 after 2857 steps, step: 0.52583E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1469938851E-05 after 2858 steps, step: 0.23153E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1724239387E-05 after 2859 steps, step: 0.17257E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3915574363E-05 after 2860 steps, step: 0.50477E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1759396230E-05 after 2861 steps, step: 0.35015E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1286099483E-05 after 2862 steps, step: 0.50139E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1712597830E-05 after 2863 steps, step: 0.13509E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3062691336E-05 after 2864 steps, step: 0.23723E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1841091169E-05 after 2865 steps, step: 0.13620E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1410133770E-05 after 2866 steps, step: 0.28297E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1629234825E-05 after 2867 steps, step: 0.13531E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3745303544E-05 after 2868 steps, step: 0.34426E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1554688877E-05 after 2869 steps, step: 0.11371E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1293843642E-05 after 2870 steps, step: 0.12746E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1584038543E-05 after 2871 steps, step: 0.23536E-05 mylbfgs> Energy and RMS force= -1037.105357 0.3220182256E-05 after 2872 steps, step: 0.27737E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1659400857E-05 after 2873 steps, step: 0.10631E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1231976534E-05 after 2874 steps, step: 0.14703E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1394132335E-05 after 2875 steps, step: 0.12063E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2393945805E-05 after 2876 steps, step: 0.25478E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1723258717E-05 after 2877 steps, step: 0.26788E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1148023624E-05 after 2878 steps, step: 0.63692E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1476643937E-05 after 2879 steps, step: 0.12515E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2107074319E-05 after 2880 steps, step: 0.89326E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1588196280E-05 after 2881 steps, step: 0.73749E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1763015450E-05 after 2882 steps, step: 0.23599E-05 mylbfgs> Energy and RMS force= -1037.105357 0.2230922561E-05 after 2883 steps, step: 0.13888E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1358705301E-05 after 2884 steps, step: 0.42331E-06 mylbfgs> Energy and RMS force= -1037.105357 0.1131847520E-05 after 2885 steps, step: 0.17049E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1270966805E-05 after 2886 steps, step: 0.15676E-05 mylbfgs> Energy and RMS force= -1037.105357 0.1622731255E-05 after 2887 steps, step: 0.35853E-05 mylbfgs> Energy and RMS force= -1037.105357 0.4516795289E-05 after 2888 steps, step: 0.52553E-05 mylbfgs> Energy and RMS force= -1037.105357 0.9349946614E-06 after 2889 steps, step: 0.22428E-05 mylbfgs> Diagonal inverse Hessian elements are now 0.0008110331 mylbfgs> Final energy is -1037.1053574495932 Plus side of path: 2890 steps. Energy= -1037.105357 time= 161.11 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1033.26047292896 -1032.98399245295 -1029.40038695261 0.276480476014513 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.33769470828 -1032.98399245411 -0.772217793139589E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.31736895946 -1033.33769470831 -0.772217793482923E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.33769470829 -1033.28636519503 -0.772217793255550E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.33956502998 -1033.33769470831 -0.790921010177499E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.33363352147 -1033.33956502997 -0.790921010027432E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.33956502997 -1033.34081383433 -0.803409053614814E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081383432 -1033.34044406702 -0.803409053596624E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34058985414 -1033.34081383433 -0.803409053621635E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081383432 -1033.34078337315 -0.803409053571613E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34076722681 -1033.34081383433 -0.803409053630730E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081383432 -1033.34081786548 -0.803449365137112E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081786548 -1033.34081072662 -0.803449365134838E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081858687 -1033.34081786548 -0.803456579010344E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081763234 -1033.34081858686 -0.803456578996702E-01 golden> energy at ts, C and D and diff= -1033.26047292896 -1033.34081858687 -1033.34081864259 -0.803457136264569E-01 path> golden section - pushoff, energy, delta, step: -1033.34081864259 -0.803457136264569E-01 -0.431482861104919 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1033.340819 0.2751127920 after 0 steps energy increase: -1033.34081857706 to -1028.27187576404 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1033.380365 0.2450256930 after 1 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1033.402649 0.9929163531E-01 after 2 steps, step: 0.40233E-02 mylbfgs> Energy and RMS force= -1033.410781 0.4418743136E-01 after 3 steps, step: 0.45391E-02 mylbfgs> Energy and RMS force= -1033.412969 0.3696087639E-01 after 4 steps, step: 0.20883E-02 mylbfgs> Energy and RMS force= -1033.415149 0.7907682136E-01 after 5 steps, step: 0.53258E-02 mylbfgs> Energy and RMS force= -1033.417461 0.3949200587E-01 after 6 steps, step: 0.27350E-02 mylbfgs> Energy and RMS force= -1033.418715 0.3775680591E-01 after 7 steps, step: 0.16068E-02 mylbfgs> Energy and RMS force= -1033.422245 0.4042958314E-01 after 8 steps, step: 0.65994E-02 mylbfgs> Energy and RMS force= -1033.423322 0.1268307860 after 9 steps, step: 0.11202E-01 mylbfgs> Energy and RMS force= -1033.427468 0.5407041883E-01 after 10 steps, step: 0.31732E-02 mylbfgs> Energy and RMS force= -1033.430510 0.4440632009E-01 after 11 steps, step: 0.49830E-02 mylbfgs> Energy and RMS force= -1033.436464 0.8234501589E-01 after 12 steps, step: 0.13964E-01 mylbfgs> Energy and RMS force= -1033.448900 0.1388520673 after 13 steps, step: 0.31408E-01 mylbfgs> Energy and RMS force= -1033.483436 0.2740903612 after 14 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.523969 0.3306409940 after 15 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.568041 0.3852805320 after 16 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.615130 0.4341718222 after 17 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.664843 0.4787207261 after 18 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.718717 0.5217406980 after 19 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.781324 0.5458433533 after 20 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.870045 0.5496245441 after 21 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.007794 0.5092992285 after 22 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.181153 0.4697639164 after 23 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.356749 0.4339955974 after 24 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.508231 0.3969434055 after 25 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.590846 0.4031865137 after 26 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.701172 0.3007167368 after 27 steps, step: 0.71789E-01 mylbfgs> Energy and RMS force= -1034.759544 0.3339826721 after 28 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.846977 0.2509631161 after 29 steps, step: 0.50069E-01 mylbfgs> Energy and RMS force= -1034.899730 0.2086521197 after 30 steps, step: 0.50775E-01 mylbfgs> Energy and RMS force= -1034.942855 0.1957637101 after 31 steps, step: 0.54540E-01 mylbfgs> Energy and RMS force= -1034.987728 0.1416101374 after 32 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.010968 0.2740886161 after 33 steps, step: 0.57274E-01 mylbfgs> Energy and RMS force= -1035.031050 0.1370160438 after 34 steps, step: 0.11198E-01 mylbfgs> Energy and RMS force= -1035.040876 0.1007075603 after 35 steps, step: 0.14363E-01 mylbfgs> Energy and RMS force= -1035.063156 0.1296996596 after 36 steps, step: 0.21352E-01 mylbfgs> Energy and RMS force= -1035.094000 0.1862400471 after 37 steps, step: 0.28982E-01 mylbfgs> Energy and RMS force= -1035.117200 0.2355998310 after 38 steps, step: 0.34791E-01 mylbfgs> Energy and RMS force= -1035.139439 0.1229630372 after 39 steps, step: 0.17054E-01 mylbfgs> Energy and RMS force= -1035.157144 0.1225958965 after 40 steps, step: 0.25226E-01 mylbfgs> Energy and RMS force= -1035.171873 0.1500067805 after 41 steps, step: 0.22970E-01 mylbfgs> Energy and RMS force= -1035.204960 0.2418103870 after 42 steps, step: 0.63286E-01 mylbfgs> Energy and RMS force= -1035.239916 0.1680108664 after 43 steps, step: 0.33818E-01 mylbfgs> Energy and RMS force= -1035.271471 0.1626230288 after 44 steps, step: 0.27701E-01 mylbfgs> Energy and RMS force= -1035.314410 0.1891390256 after 45 steps, step: 0.44996E-01 mylbfgs> Energy and RMS force= -1035.325096 0.4152077931 after 46 steps, step: 0.61771E-01 mylbfgs> Energy and RMS force= -1035.367784 0.1482154418 after 47 steps, step: 0.58470E-02 mylbfgs> Energy and RMS force= -1035.389139 0.1291331967 after 48 steps, step: 0.46927E-01 mylbfgs> Energy and RMS force= -1035.413608 0.1647764398 after 49 steps, step: 0.40165E-01 mylbfgs> Energy and RMS force= -1035.438708 0.1881823309 after 50 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.470744 0.2369450660 after 51 steps, step: 0.82636E-01 mylbfgs> Energy and RMS force= -1035.502294 0.1234245821 after 52 steps, step: 0.36216E-01 mylbfgs> Energy and RMS force= -1035.519643 0.1114839987 after 53 steps, step: 0.33784E-01 mylbfgs> Energy and RMS force= -1035.544728 0.1411260956 after 54 steps, step: 0.48618E-01 mylbfgs> Energy and RMS force= -1035.558589 0.2457854031 after 55 steps, step: 0.39605E-01 mylbfgs> Energy and RMS force= -1035.581093 0.1264849871 after 56 steps, step: 0.44657E-01 mylbfgs> Energy and RMS force= -1035.596854 0.1171055723 after 57 steps, step: 0.20107E-01 mylbfgs> Energy and RMS force= -1035.609574 0.1211110920 after 58 steps, step: 0.67705E-01 mylbfgs> Energy and RMS force= -1035.624443 0.1708982330 after 59 steps, step: 0.67269E-01 mylbfgs> Energy and RMS force= -1035.641180 0.8255555325E-01 after 60 steps, step: 0.25178E-01 mylbfgs> Energy and RMS force= -1035.649403 0.7405795877E-01 after 61 steps, step: 0.29477E-01 mylbfgs> Energy and RMS force= -1035.656275 0.9331855887E-01 after 62 steps, step: 0.36725E-01 mylbfgs> Energy and RMS force= -1035.663906 0.7530421435E-01 after 63 steps, step: 0.29473E-01 mylbfgs> Energy and RMS force= -1035.670785 0.6837685023E-01 after 64 steps, step: 0.20819E-01 mylbfgs> Energy and RMS force= -1035.680714 0.8367337881E-01 after 65 steps, step: 0.23907E-01 mylbfgs> Energy and RMS force= -1035.689092 0.1193747924 after 66 steps, step: 0.26202E-01 mylbfgs> Energy and RMS force= -1035.697739 0.7559108569E-01 after 67 steps, step: 0.14586E-01 mylbfgs> Energy and RMS force= -1035.706154 0.7647530581E-01 after 68 steps, step: 0.28420E-01 mylbfgs> Energy and RMS force= -1035.713859 0.9608631576E-01 after 69 steps, step: 0.18749E-01 mylbfgs> Energy and RMS force= -1035.725274 0.1093692707 after 70 steps, step: 0.39885E-01 mylbfgs> Energy and RMS force= -1035.739003 0.9055176898E-01 after 71 steps, step: 0.34475E-01 mylbfgs> Energy and RMS force= -1035.750323 0.9293753799E-01 after 72 steps, step: 0.24936E-01 mylbfgs> Energy and RMS force= -1035.762195 0.1019984316 after 73 steps, step: 0.22473E-01 mylbfgs> Energy and RMS force= -1035.776084 0.1092588784 after 74 steps, step: 0.28685E-01 mylbfgs> Energy and RMS force= -1035.791821 0.1352944128 after 75 steps, step: 0.52592E-01 mylbfgs> Energy and RMS force= -1035.805451 0.1021984821 after 76 steps, step: 0.22217E-01 mylbfgs> Energy and RMS force= -1035.820679 0.1073339873 after 77 steps, step: 0.43387E-01 mylbfgs> Energy and RMS force= -1035.827339 0.1708384272 after 78 steps, step: 0.38368E-01 mylbfgs> Energy and RMS force= -1035.839382 0.8584766226E-01 after 79 steps, step: 0.34806E-01 mylbfgs> Energy and RMS force= -1035.845746 0.7410780103E-01 after 80 steps, step: 0.91666E-02 mylbfgs> Energy and RMS force= -1035.852578 0.8025981617E-01 after 81 steps, step: 0.28304E-01 mylbfgs> Energy and RMS force= -1035.862033 0.1292548232 after 82 steps, step: 0.46825E-01 mylbfgs> Energy and RMS force= -1035.871487 0.8808732362E-01 after 83 steps, step: 0.38547E-01 mylbfgs> Energy and RMS force= -1035.877499 0.6598281648E-01 after 84 steps, step: 0.18614E-01 mylbfgs> Energy and RMS force= -1035.884853 0.7334374600E-01 after 85 steps, step: 0.20293E-01 mylbfgs> Energy and RMS force= -1035.893429 0.1221863036 after 86 steps, step: 0.32317E-01 mylbfgs> Energy and RMS force= -1035.902308 0.7294491638E-01 after 87 steps, step: 0.39876E-01 mylbfgs> Energy and RMS force= -1035.907546 0.5379183582E-01 after 88 steps, step: 0.12391E-01 mylbfgs> Energy and RMS force= -1035.911790 0.6323322556E-01 after 89 steps, step: 0.27484E-01 mylbfgs> Energy and RMS force= -1035.916103 0.6824453118E-01 after 90 steps, step: 0.18607E-01 mylbfgs> Energy and RMS force= -1035.920466 0.6106713330E-01 after 91 steps, step: 0.37228E-01 mylbfgs> Energy and RMS force= -1035.923447 0.4308471575E-01 after 92 steps, step: 0.20791E-01 mylbfgs> Energy and RMS force= -1035.925606 0.4169486224E-01 after 93 steps, step: 0.10018E-01 mylbfgs> Energy and RMS force= -1035.928160 0.6334772510E-01 after 94 steps, step: 0.38686E-01 mylbfgs> Energy and RMS force= -1035.931131 0.5925021382E-01 after 95 steps, step: 0.10947E-01 mylbfgs> Energy and RMS force= -1035.933708 0.4289930145E-01 after 96 steps, step: 0.10572E-01 mylbfgs> Energy and RMS force= -1035.936182 0.3779244631E-01 after 97 steps, step: 0.11633E-01 mylbfgs> Energy and RMS force= -1035.938470 0.4919970808E-01 after 98 steps, step: 0.18918E-01 mylbfgs> Energy and RMS force= -1035.941708 0.4899941413E-01 after 99 steps, step: 0.14273E-01 mylbfgs> Energy and RMS force= -1035.945244 0.6007504468E-01 after 100 steps, step: 0.19427E-01 mylbfgs> Energy and RMS force= -1035.948011 0.5443004812E-01 after 101 steps, step: 0.13098E-01 mylbfgs> Energy and RMS force= -1035.949994 0.3729209043E-01 after 102 steps, step: 0.41925E-02 mylbfgs> Energy and RMS force= -1035.952731 0.3873189188E-01 after 103 steps, step: 0.12277E-01 mylbfgs> Energy and RMS force= -1035.954939 0.5817564827E-01 after 104 steps, step: 0.13559E-01 mylbfgs> Energy and RMS force= -1035.957372 0.4387331617E-01 after 105 steps, step: 0.14279E-01 mylbfgs> Energy and RMS force= -1035.959283 0.3689424360E-01 after 106 steps, step: 0.11290E-01 mylbfgs> Energy and RMS force= -1035.960918 0.3753118188E-01 after 107 steps, step: 0.90164E-02 mylbfgs> Energy and RMS force= -1035.962771 0.4037999725E-01 after 108 steps, step: 0.11948E-01 mylbfgs> Energy and RMS force= -1035.965406 0.4555252310E-01 after 109 steps, step: 0.19183E-01 mylbfgs> Energy and RMS force= -1035.967242 0.5249850558E-01 after 110 steps, step: 0.14660E-01 mylbfgs> Energy and RMS force= -1035.968743 0.3242736179E-01 after 111 steps, step: 0.48270E-02 mylbfgs> Energy and RMS force= -1035.969942 0.2871483839E-01 after 112 steps, step: 0.50503E-02 mylbfgs> Energy and RMS force= -1035.971276 0.4111388622E-01 after 113 steps, step: 0.73958E-02 mylbfgs> Energy and RMS force= -1035.973082 0.3741400963E-01 after 114 steps, step: 0.12855E-01 mylbfgs> Energy and RMS force= -1035.974890 0.3632112239E-01 after 115 steps, step: 0.12347E-01 mylbfgs> Energy and RMS force= -1035.976792 0.3706165311E-01 after 116 steps, step: 0.18086E-01 mylbfgs> Energy and RMS force= -1035.977982 0.4193183798E-01 after 117 steps, step: 0.68753E-02 mylbfgs> Energy and RMS force= -1035.979057 0.2903886904E-01 after 118 steps, step: 0.38012E-02 mylbfgs> Energy and RMS force= -1035.980302 0.3070042831E-01 after 119 steps, step: 0.57216E-02 mylbfgs> Energy and RMS force= -1035.982189 0.4527639692E-01 after 120 steps, step: 0.11572E-01 mylbfgs> Energy and RMS force= -1035.984322 0.5967593156E-01 after 121 steps, step: 0.24155E-01 mylbfgs> Energy and RMS force= -1035.986114 0.3470490723E-01 after 122 steps, step: 0.11894E-01 mylbfgs> Energy and RMS force= -1035.987130 0.2458176087E-01 after 123 steps, step: 0.60321E-02 mylbfgs> Energy and RMS force= -1035.987927 0.3033253545E-01 after 124 steps, step: 0.10187E-01 mylbfgs> Energy and RMS force= -1035.988977 0.3521580586E-01 after 125 steps, step: 0.11420E-01 mylbfgs> Energy and RMS force= -1035.990221 0.3007134250E-01 after 126 steps, step: 0.86825E-02 mylbfgs> Energy and RMS force= -1035.991873 0.3584830891E-01 after 127 steps, step: 0.19552E-01 mylbfgs> Energy and RMS force= -1035.993173 0.5110706759E-01 after 128 steps, step: 0.12983E-01 mylbfgs> Energy and RMS force= -1035.994569 0.3368724744E-01 after 129 steps, step: 0.40343E-02 mylbfgs> Energy and RMS force= -1035.996466 0.3179625721E-01 after 130 steps, step: 0.18337E-01 mylbfgs> Energy and RMS force= -1035.997832 0.4689311239E-01 after 131 steps, step: 0.11535E-01 mylbfgs> Energy and RMS force= -1035.999900 0.3848151576E-01 after 132 steps, step: 0.22129E-01 mylbfgs> Energy and RMS force= -1036.001693 0.5395110149E-01 after 133 steps, step: 0.35223E-01 mylbfgs> Energy and RMS force= -1036.003166 0.3492365043E-01 after 134 steps, step: 0.76538E-02 mylbfgs> Energy and RMS force= -1036.004056 0.3068187050E-01 after 135 steps, step: 0.35137E-02 mylbfgs> Energy and RMS force= -1036.006166 0.3956496209E-01 after 136 steps, step: 0.88077E-02 mylbfgs> Energy and RMS force= -1036.006879 0.8847604071E-01 after 137 steps, step: 0.21851E-01 mylbfgs> Energy and RMS force= -1036.008934 0.3696100754E-01 after 138 steps, step: 0.60221E-02 mylbfgs> Energy and RMS force= -1036.010257 0.2793684213E-01 after 139 steps, step: 0.14282E-01 mylbfgs> Energy and RMS force= -1036.011470 0.3460038118E-01 after 140 steps, step: 0.16867E-01 mylbfgs> Energy and RMS force= -1036.013701 0.4035168658E-01 after 141 steps, step: 0.21876E-01 energy increase: -1036.01370054346 to -1036.01264401659 decreasing step to 0.52711184E-02 mylbfgs> Energy and RMS force= -1036.014294 0.3730551814E-01 after 142 steps, step: 0.52711E-02 mylbfgs> Energy and RMS force= -1036.017398 0.3210992432E-01 after 143 steps, step: 0.33345E-01 mylbfgs> Energy and RMS force= -1036.019732 0.4667206286E-01 after 144 steps, step: 0.24883E-01 mylbfgs> Energy and RMS force= -1036.021919 0.5463314517E-01 after 145 steps, step: 0.32897E-01 mylbfgs> Energy and RMS force= -1036.023383 0.3103743658E-01 after 146 steps, step: 0.12295E-01 mylbfgs> Energy and RMS force= -1036.024153 0.2712927149E-01 after 147 steps, step: 0.55822E-02 mylbfgs> Energy and RMS force= -1036.025920 0.3607266181E-01 after 148 steps, step: 0.80283E-02 mylbfgs> Energy and RMS force= -1036.025909 0.8453112744E-01 after 149 steps, step: 0.25422E-01 mylbfgs> Energy and RMS force= -1036.027805 0.2351796425E-01 after 150 steps, step: 0.66924E-02 mylbfgs> Energy and RMS force= -1036.028268 0.1913981220E-01 after 151 steps, step: 0.88470E-02 mylbfgs> Energy and RMS force= -1036.029200 0.2507215073E-01 after 152 steps, step: 0.18322E-01 mylbfgs> Energy and RMS force= -1036.029923 0.6308547102E-01 after 153 steps, step: 0.20743E-01 mylbfgs> Energy and RMS force= -1036.031212 0.2719804471E-01 after 154 steps, step: 0.68170E-02 mylbfgs> Energy and RMS force= -1036.031985 0.1947110252E-01 after 155 steps, step: 0.58315E-02 mylbfgs> Energy and RMS force= -1036.032576 0.1974229861E-01 after 156 steps, step: 0.45827E-02 mylbfgs> Energy and RMS force= -1036.033429 0.3666835823E-01 after 157 steps, step: 0.79820E-02 mylbfgs> Energy and RMS force= -1036.034340 0.2603649816E-01 after 158 steps, step: 0.11391E-01 mylbfgs> Energy and RMS force= -1036.034966 0.1918686550E-01 after 159 steps, step: 0.78470E-02 mylbfgs> Energy and RMS force= -1036.035746 0.2622562126E-01 after 160 steps, step: 0.16980E-01 mylbfgs> Energy and RMS force= -1036.036366 0.3364258435E-01 after 161 steps, step: 0.98378E-02 mylbfgs> Energy and RMS force= -1036.037056 0.2555210361E-01 after 162 steps, step: 0.41202E-02 mylbfgs> Energy and RMS force= -1036.038103 0.3682617720E-01 after 163 steps, step: 0.13912E-01 mylbfgs> Energy and RMS force= -1036.038482 0.3547922538E-01 after 164 steps, step: 0.38912E-02 mylbfgs> Energy and RMS force= -1036.038803 0.1861535734E-01 after 165 steps, step: 0.19445E-02 mylbfgs> Energy and RMS force= -1036.039214 0.1450590997E-01 after 166 steps, step: 0.49404E-02 mylbfgs> Energy and RMS force= -1036.039755 0.2284525403E-01 after 167 steps, step: 0.97890E-02 mylbfgs> Energy and RMS force= -1036.040511 0.2559354940E-01 after 168 steps, step: 0.12856E-01 mylbfgs> Energy and RMS force= -1036.040970 0.8339698093E-01 after 169 steps, step: 0.27859E-01 mylbfgs> Energy and RMS force= -1036.042662 0.2729028875E-01 after 170 steps, step: 0.97390E-02 mylbfgs> Energy and RMS force= -1036.043392 0.1712077636E-01 after 171 steps, step: 0.41076E-02 mylbfgs> Energy and RMS force= -1036.044217 0.2355677405E-01 after 172 steps, step: 0.90780E-02 mylbfgs> Energy and RMS force= -1036.045273 0.3087197348E-01 after 173 steps, step: 0.15441E-01 mylbfgs> Energy and RMS force= -1036.045841 0.5029998496E-01 after 174 steps, step: 0.32121E-01 mylbfgs> Energy and RMS force= -1036.046833 0.1683384499E-01 after 175 steps, step: 0.51889E-02 mylbfgs> Energy and RMS force= -1036.047151 0.1718335212E-01 after 176 steps, step: 0.29678E-02 mylbfgs> Energy and RMS force= -1036.047741 0.2547003482E-01 after 177 steps, step: 0.83686E-02 mylbfgs> Energy and RMS force= -1036.048215 0.4472855456E-01 after 178 steps, step: 0.17536E-01 mylbfgs> Energy and RMS force= -1036.048865 0.1763930343E-01 after 179 steps, step: 0.59304E-02 mylbfgs> Energy and RMS force= -1036.049208 0.1539660813E-01 after 180 steps, step: 0.67141E-02 mylbfgs> Energy and RMS force= -1036.049542 0.1794094322E-01 after 181 steps, step: 0.62140E-02 mylbfgs> Energy and RMS force= -1036.050345 0.2423163398E-01 after 182 steps, step: 0.13274E-01 energy increase: -1036.05034474165 to -1036.05023387465 decreasing step to 0.21486460E-02 mylbfgs> Energy and RMS force= -1036.050517 0.2229918892E-01 after 183 steps, step: 0.21486E-02 mylbfgs> Energy and RMS force= -1036.051471 0.1862196458E-01 after 184 steps, step: 0.15235E-01 mylbfgs> Energy and RMS force= -1036.051707 0.4954772937E-01 after 185 steps, step: 0.99253E-02 mylbfgs> Energy and RMS force= -1036.052384 0.1964885786E-01 after 186 steps, step: 0.19463E-02 mylbfgs> Energy and RMS force= -1036.052759 0.1248534364E-01 after 187 steps, step: 0.37011E-02 mylbfgs> Energy and RMS force= -1036.053040 0.1450512018E-01 after 188 steps, step: 0.36289E-02 mylbfgs> Energy and RMS force= -1036.053593 0.2208003489E-01 after 189 steps, step: 0.86617E-02 mylbfgs> Energy and RMS force= -1036.054034 0.3677607052E-01 after 190 steps, step: 0.17706E-01 mylbfgs> Energy and RMS force= -1036.054658 0.1704200032E-01 after 191 steps, step: 0.52925E-02 mylbfgs> Energy and RMS force= -1036.055064 0.1858181432E-01 after 192 steps, step: 0.49229E-02 mylbfgs> Energy and RMS force= -1036.055641 0.2343574838E-01 after 193 steps, step: 0.89527E-02 mylbfgs> Energy and RMS force= -1036.055992 0.5604222067E-01 after 194 steps, step: 0.20506E-01 mylbfgs> Energy and RMS force= -1036.056989 0.1867784664E-01 after 195 steps, step: 0.63617E-02 mylbfgs> Energy and RMS force= -1036.057399 0.1565799597E-01 after 196 steps, step: 0.55123E-02 mylbfgs> Energy and RMS force= -1036.057851 0.1902390795E-01 after 197 steps, step: 0.10548E-01 energy increase: -1036.05785065054 to -1036.05764885435 decreasing step to 0.16765825E-02 mylbfgs> Energy and RMS force= -1036.057959 0.1720183284E-01 after 198 steps, step: 0.16766E-02 mylbfgs> Energy and RMS force= -1036.058487 0.1562769103E-01 after 199 steps, step: 0.12066E-01 mylbfgs> Energy and RMS force= -1036.058896 0.1200725154E-01 after 200 steps, step: 0.76764E-02 mylbfgs> Energy and RMS force= -1036.059088 0.3458069342E-01 after 201 steps, step: 0.10532E-01 mylbfgs> Energy and RMS force= -1036.059468 0.1250619058E-01 after 202 steps, step: 0.16812E-02 mylbfgs> Energy and RMS force= -1036.059597 0.1083786652E-01 after 203 steps, step: 0.98699E-03 mylbfgs> Energy and RMS force= -1036.059924 0.1575869451E-01 after 204 steps, step: 0.33078E-02 mylbfgs> Energy and RMS force= -1036.059927 0.3761626887E-01 after 205 steps, step: 0.77926E-02 mylbfgs> Energy and RMS force= -1036.060243 0.1200144699E-01 after 206 steps, step: 0.22909E-02 mylbfgs> Energy and RMS force= -1036.060350 0.8524822281E-02 after 207 steps, step: 0.24761E-02 mylbfgs> Energy and RMS force= -1036.060511 0.1071476202E-01 after 208 steps, step: 0.64172E-02 mylbfgs> Energy and RMS force= -1036.060709 0.1138743233E-01 after 209 steps, step: 0.39571E-02 mylbfgs> Energy and RMS force= -1036.060765 0.3513082176E-01 after 210 steps, step: 0.12341E-01 mylbfgs> Energy and RMS force= -1036.061136 0.1054856513E-01 after 211 steps, step: 0.28310E-02 mylbfgs> Energy and RMS force= -1036.061270 0.9480455513E-02 after 212 steps, step: 0.28420E-02 mylbfgs> Energy and RMS force= -1036.061516 0.1396689204E-01 after 213 steps, step: 0.32881E-02 mylbfgs> Energy and RMS force= -1036.061661 0.3440178729E-01 after 214 steps, step: 0.69000E-02 mylbfgs> Energy and RMS force= -1036.061990 0.1571167949E-01 after 215 steps, step: 0.41511E-02 mylbfgs> Energy and RMS force= -1036.062285 0.1252482197E-01 after 216 steps, step: 0.93440E-02 mylbfgs> Energy and RMS force= -1036.062567 0.1659357178E-01 after 217 steps, step: 0.10198E-01 mylbfgs> Energy and RMS force= -1036.062992 0.1609677048E-01 after 218 steps, step: 0.11898E-01 energy increase: -1036.06299155264 to -1036.06275549685 decreasing step to 0.18520874E-02 mylbfgs> Energy and RMS force= -1036.063086 0.1618017990E-01 after 219 steps, step: 0.18521E-02 mylbfgs> Energy and RMS force= -1036.063637 0.1454116329E-01 after 220 steps, step: 0.14783E-01 mylbfgs> Energy and RMS force= -1036.064035 0.1840213953E-01 after 221 steps, step: 0.94868E-02 mylbfgs> Energy and RMS force= -1036.064523 0.1913913828E-01 after 222 steps, step: 0.12788E-01 mylbfgs> Energy and RMS force= -1036.064814 0.1501092488E-01 after 223 steps, step: 0.41164E-02 mylbfgs> Energy and RMS force= -1036.065054 0.1242842459E-01 after 224 steps, step: 0.31014E-02 mylbfgs> Energy and RMS force= -1036.065389 0.1721631941E-01 after 225 steps, step: 0.65848E-02 mylbfgs> Energy and RMS force= -1036.065649 0.1939745471E-01 after 226 steps, step: 0.10683E-01 mylbfgs> Energy and RMS force= -1036.065853 0.1202055411E-01 after 227 steps, step: 0.63081E-02 mylbfgs> Energy and RMS force= -1036.066034 0.1127523153E-01 after 228 steps, step: 0.69537E-02 mylbfgs> Energy and RMS force= -1036.066175 0.1432189944E-01 after 229 steps, step: 0.37799E-02 mylbfgs> Energy and RMS force= -1036.066388 0.1335599664E-01 after 230 steps, step: 0.40607E-02 mylbfgs> Energy and RMS force= -1036.066569 0.3067755610E-01 after 231 steps, step: 0.85268E-02 mylbfgs> Energy and RMS force= -1036.066883 0.1177486198E-01 after 232 steps, step: 0.35741E-02 mylbfgs> Energy and RMS force= -1036.067062 0.1111492802E-01 after 233 steps, step: 0.30697E-02 mylbfgs> Energy and RMS force= -1036.067315 0.1381767659E-01 after 234 steps, step: 0.67615E-02 mylbfgs> Energy and RMS force= -1036.067596 0.2272338409E-01 after 235 steps, step: 0.94834E-02 mylbfgs> Energy and RMS force= -1036.067880 0.1389204631E-01 after 236 steps, step: 0.11080E-01 mylbfgs> Energy and RMS force= -1036.068048 0.1029580586E-01 after 237 steps, step: 0.19914E-02 mylbfgs> Energy and RMS force= -1036.068253 0.1330986644E-01 after 238 steps, step: 0.33003E-02 mylbfgs> Energy and RMS force= -1036.068487 0.1843704250E-01 after 239 steps, step: 0.58936E-02 mylbfgs> Energy and RMS force= -1036.068832 0.1516905978E-01 after 240 steps, step: 0.10587E-01 mylbfgs> Energy and RMS force= -1036.069081 0.1924226183E-01 after 241 steps, step: 0.10812E-01 mylbfgs> Energy and RMS force= -1036.069303 0.1259559458E-01 after 242 steps, step: 0.45739E-02 mylbfgs> Energy and RMS force= -1036.069545 0.1301028313E-01 after 243 steps, step: 0.46902E-02 mylbfgs> Energy and RMS force= -1036.069822 0.1941126636E-01 after 244 steps, step: 0.76458E-02 mylbfgs> Energy and RMS force= -1036.070133 0.1683423952E-01 after 245 steps, step: 0.10470E-01 mylbfgs> Energy and RMS force= -1036.070371 0.1404709521E-01 after 246 steps, step: 0.54813E-02 mylbfgs> Energy and RMS force= -1036.070583 0.1303608561E-01 after 247 steps, step: 0.56712E-02 mylbfgs> Energy and RMS force= -1036.070750 0.1252245285E-01 after 248 steps, step: 0.38365E-02 mylbfgs> Energy and RMS force= -1036.070986 0.1161948192E-01 after 249 steps, step: 0.62741E-02 mylbfgs> Energy and RMS force= -1036.071153 0.2036409292E-01 after 250 steps, step: 0.77734E-02 mylbfgs> Energy and RMS force= -1036.071342 0.1221376758E-01 after 251 steps, step: 0.32774E-02 mylbfgs> Energy and RMS force= -1036.071552 0.1142840310E-01 after 252 steps, step: 0.40295E-02 mylbfgs> Energy and RMS force= -1036.071776 0.1388128675E-01 after 253 steps, step: 0.59816E-02 mylbfgs> Energy and RMS force= -1036.072054 0.2560811899E-01 after 254 steps, step: 0.12941E-01 mylbfgs> Energy and RMS force= -1036.072363 0.1355162855E-01 after 255 steps, step: 0.83993E-02 mylbfgs> Energy and RMS force= -1036.072539 0.9731214420E-02 after 256 steps, step: 0.31744E-02 mylbfgs> Energy and RMS force= -1036.072712 0.1245474091E-01 after 257 steps, step: 0.44200E-02 mylbfgs> Energy and RMS force= -1036.072853 0.1430916853E-01 after 258 steps, step: 0.45402E-02 mylbfgs> Energy and RMS force= -1036.073003 0.1112399319E-01 after 259 steps, step: 0.37038E-02 mylbfgs> Energy and RMS force= -1036.073222 0.1493536716E-01 after 260 steps, step: 0.84749E-02 mylbfgs> Energy and RMS force= -1036.073334 0.1502398157E-01 after 261 steps, step: 0.44121E-02 mylbfgs> Energy and RMS force= -1036.073430 0.9994159866E-02 after 262 steps, step: 0.17877E-02 mylbfgs> Energy and RMS force= -1036.073635 0.9382881488E-02 after 263 steps, step: 0.47420E-02 mylbfgs> Energy and RMS force= -1036.073765 0.1097712117E-01 after 264 steps, step: 0.52581E-02 mylbfgs> Energy and RMS force= -1036.073861 0.3195564604E-01 after 265 steps, step: 0.14731E-01 mylbfgs> Energy and RMS force= -1036.074168 0.9813851516E-02 after 266 steps, step: 0.41428E-02 mylbfgs> Energy and RMS force= -1036.074266 0.7950426108E-02 after 267 steps, step: 0.12159E-02 mylbfgs> Energy and RMS force= -1036.074429 0.1055347356E-01 after 268 steps, step: 0.37490E-02 mylbfgs> Energy and RMS force= -1036.074639 0.1643655106E-01 after 269 steps, step: 0.69998E-02 mylbfgs> Energy and RMS force= -1036.074894 0.1352392118E-01 after 270 steps, step: 0.11401E-01 mylbfgs> Energy and RMS force= -1036.075103 0.1118391171E-01 after 271 steps, step: 0.52427E-02 mylbfgs> Energy and RMS force= -1036.075338 0.1312181119E-01 after 272 steps, step: 0.76358E-02 mylbfgs> Energy and RMS force= -1036.075537 0.1481091494E-01 after 273 steps, step: 0.69168E-02 mylbfgs> Energy and RMS force= -1036.075803 0.1185713883E-01 after 274 steps, step: 0.75817E-02 mylbfgs> Energy and RMS force= -1036.075980 0.2162352897E-01 after 275 steps, step: 0.11621E-01 mylbfgs> Energy and RMS force= -1036.076188 0.1132787524E-01 after 276 steps, step: 0.33014E-02 mylbfgs> Energy and RMS force= -1036.076348 0.1106047414E-01 after 277 steps, step: 0.22586E-02 mylbfgs> Energy and RMS force= -1036.076620 0.1433806902E-01 after 278 steps, step: 0.83506E-02 mylbfgs> Energy and RMS force= -1036.076759 0.3002762253E-01 after 279 steps, step: 0.14081E-01 mylbfgs> Energy and RMS force= -1036.077046 0.1271475151E-01 after 280 steps, step: 0.41079E-02 mylbfgs> Energy and RMS force= -1036.077220 0.9749312020E-02 after 281 steps, step: 0.51455E-02 mylbfgs> Energy and RMS force= -1036.077418 0.1323857968E-01 after 282 steps, step: 0.73159E-02 mylbfgs> Energy and RMS force= -1036.077732 0.1557776695E-01 after 283 steps, step: 0.11724E-01 energy increase: -1036.07773183505 to -1036.07734240545 decreasing step to 0.24497064E-02 mylbfgs> Energy and RMS force= -1036.077808 0.1489168918E-01 after 284 steps, step: 0.24497E-02 mylbfgs> Energy and RMS force= -1036.078167 0.1125540550E-01 after 285 steps, step: 0.15364E-01 mylbfgs> Energy and RMS force= -1036.078454 0.1184057436E-01 after 286 steps, step: 0.97642E-02 mylbfgs> Energy and RMS force= -1036.078640 0.2599873012E-01 after 287 steps, step: 0.19128E-01 mylbfgs> Energy and RMS force= -1036.078908 0.1050348515E-01 after 288 steps, step: 0.36503E-02 mylbfgs> Energy and RMS force= -1036.079012 0.9914220858E-02 after 289 steps, step: 0.18627E-02 mylbfgs> Energy and RMS force= -1036.079329 0.1557036545E-01 after 290 steps, step: 0.44140E-02 mylbfgs> Energy and RMS force= -1036.079583 0.2802959463E-01 after 291 steps, step: 0.17146E-01 mylbfgs> Energy and RMS force= -1036.079895 0.1378860237E-01 after 292 steps, step: 0.79699E-02 mylbfgs> Energy and RMS force= -1036.080146 0.1035211632E-01 after 293 steps, step: 0.14728E-01 mylbfgs> Energy and RMS force= -1036.080320 0.1156178405E-01 after 294 steps, step: 0.91091E-02 mylbfgs> Energy and RMS force= -1036.080423 0.3298673708E-01 after 295 steps, step: 0.16806E-01 mylbfgs> Energy and RMS force= -1036.080741 0.1019531577E-01 after 296 steps, step: 0.20341E-02 mylbfgs> Energy and RMS force= -1036.080842 0.8246176853E-02 after 297 steps, step: 0.35449E-02 mylbfgs> Energy and RMS force= -1036.081006 0.1031368256E-01 after 298 steps, step: 0.22222E-02 mylbfgs> Energy and RMS force= -1036.081219 0.1462771080E-01 after 299 steps, step: 0.68626E-02 mylbfgs> Energy and RMS force= -1036.081385 0.1776332697E-01 after 300 steps, step: 0.14425E-01 mylbfgs> Energy and RMS force= -1036.081552 0.8227183347E-02 after 301 steps, step: 0.59229E-02 mylbfgs> Energy and RMS force= -1036.081652 0.8681391357E-02 after 302 steps, step: 0.53217E-02 mylbfgs> Energy and RMS force= -1036.081769 0.9906580215E-02 after 303 steps, step: 0.51007E-02 mylbfgs> Energy and RMS force= -1036.081817 0.2473320089E-01 after 304 steps, step: 0.90276E-02 mylbfgs> Energy and RMS force= -1036.081999 0.7300645918E-02 after 305 steps, step: 0.33501E-02 mylbfgs> Energy and RMS force= -1036.082052 0.5838865246E-02 after 306 steps, step: 0.15039E-02 mylbfgs> Energy and RMS force= -1036.082134 0.7730818857E-02 after 307 steps, step: 0.16171E-02 mylbfgs> Energy and RMS force= -1036.082240 0.1108360724E-01 after 308 steps, step: 0.52559E-02 mylbfgs> Energy and RMS force= -1036.082332 0.1103126896E-01 after 309 steps, step: 0.98117E-02 mylbfgs> Energy and RMS force= -1036.082414 0.6106239541E-02 after 310 steps, step: 0.27069E-02 mylbfgs> Energy and RMS force= -1036.082495 0.7935541544E-02 after 311 steps, step: 0.41548E-02 mylbfgs> Energy and RMS force= -1036.082584 0.9870634328E-02 after 312 steps, step: 0.35333E-02 mylbfgs> Energy and RMS force= -1036.082651 0.2445295578E-01 after 313 steps, step: 0.87777E-02 mylbfgs> Energy and RMS force= -1036.082838 0.8437721558E-02 after 314 steps, step: 0.32129E-02 mylbfgs> Energy and RMS force= -1036.082905 0.6774767521E-02 after 315 steps, step: 0.15856E-02 mylbfgs> Energy and RMS force= -1036.083001 0.9070637531E-02 after 316 steps, step: 0.25404E-02 mylbfgs> Energy and RMS force= -1036.083152 0.1193537494E-01 after 317 steps, step: 0.52380E-02 mylbfgs> Energy and RMS force= -1036.083315 0.2233843161E-01 after 318 steps, step: 0.12657E-01 mylbfgs> Energy and RMS force= -1036.083541 0.1044804254E-01 after 319 steps, step: 0.86100E-02 mylbfgs> Energy and RMS force= -1036.083655 0.8007495570E-02 after 320 steps, step: 0.38420E-02 mylbfgs> Energy and RMS force= -1036.083756 0.9040145039E-02 after 321 steps, step: 0.51432E-02 mylbfgs> Energy and RMS force= -1036.083836 0.1399122301E-01 after 322 steps, step: 0.64540E-02 mylbfgs> Energy and RMS force= -1036.083928 0.8086007090E-02 after 323 steps, step: 0.19911E-02 mylbfgs> Energy and RMS force= -1036.084016 0.6096564153E-02 after 324 steps, step: 0.37672E-02 mylbfgs> Energy and RMS force= -1036.084070 0.6620647731E-02 after 325 steps, step: 0.19355E-02 mylbfgs> Energy and RMS force= -1036.084164 0.1175636589E-01 after 326 steps, step: 0.64114E-02 mylbfgs> Energy and RMS force= -1036.084259 0.8416499799E-02 after 327 steps, step: 0.63958E-02 mylbfgs> Energy and RMS force= -1036.084330 0.6702770261E-02 after 328 steps, step: 0.19732E-02 mylbfgs> Energy and RMS force= -1036.084454 0.9672848803E-02 after 329 steps, step: 0.54240E-02 mylbfgs> Energy and RMS force= -1036.084522 0.1487871449E-01 after 330 steps, step: 0.47062E-02 mylbfgs> Energy and RMS force= -1036.084614 0.9092421278E-02 after 331 steps, step: 0.22290E-02 mylbfgs> Energy and RMS force= -1036.084756 0.7802011011E-02 after 332 steps, step: 0.61983E-02 mylbfgs> Energy and RMS force= -1036.084836 0.8401117778E-02 after 333 steps, step: 0.37336E-02 mylbfgs> Energy and RMS force= -1036.085008 0.1409079206E-01 after 334 steps, step: 0.12433E-01 mylbfgs> Energy and RMS force= -1036.085071 0.1454679377E-01 after 335 steps, step: 0.10894E-01 mylbfgs> Energy and RMS force= -1036.085169 0.5477076851E-02 after 336 steps, step: 0.37733E-02 mylbfgs> Energy and RMS force= -1036.085213 0.5291898045E-02 after 337 steps, step: 0.11817E-02 mylbfgs> Energy and RMS force= -1036.085302 0.7632386486E-02 after 338 steps, step: 0.27239E-02 mylbfgs> Energy and RMS force= -1036.085379 0.1489843042E-01 after 339 steps, step: 0.77856E-02 mylbfgs> Energy and RMS force= -1036.085487 0.7341954685E-02 after 340 steps, step: 0.46095E-02 mylbfgs> Energy and RMS force= -1036.085563 0.5975491974E-02 after 341 steps, step: 0.47340E-02 mylbfgs> Energy and RMS force= -1036.085648 0.7871777670E-02 after 342 steps, step: 0.55570E-02 mylbfgs> Energy and RMS force= -1036.085748 0.1221401041E-01 after 343 steps, step: 0.79003E-02 mylbfgs> Energy and RMS force= -1036.085870 0.8594899199E-02 after 344 steps, step: 0.68246E-02 mylbfgs> Energy and RMS force= -1036.085979 0.6688377031E-02 after 345 steps, step: 0.31702E-02 mylbfgs> Energy and RMS force= -1036.086078 0.1224753950E-01 after 346 steps, step: 0.51076E-02 mylbfgs> Energy and RMS force= -1036.086159 0.8385743585E-02 after 347 steps, step: 0.20603E-02 mylbfgs> Energy and RMS force= -1036.086217 0.6510206507E-02 after 348 steps, step: 0.22580E-02 mylbfgs> Energy and RMS force= -1036.086300 0.6879651387E-02 after 349 steps, step: 0.61447E-02 mylbfgs> Energy and RMS force= -1036.086352 0.9420881760E-02 after 350 steps, step: 0.44165E-02 mylbfgs> Energy and RMS force= -1036.086414 0.7938802949E-02 after 351 steps, step: 0.27689E-02 mylbfgs> Energy and RMS force= -1036.086549 0.9617310200E-02 after 352 steps, step: 0.83505E-02 mylbfgs> Energy and RMS force= -1036.086572 0.1278323692E-01 after 353 steps, step: 0.34513E-02 mylbfgs> Energy and RMS force= -1036.086623 0.5091639320E-02 after 354 steps, step: 0.15996E-02 mylbfgs> Energy and RMS force= -1036.086650 0.3829139990E-02 after 355 steps, step: 0.56958E-03 mylbfgs> Energy and RMS force= -1036.086701 0.5787763492E-02 after 356 steps, step: 0.27255E-02 mylbfgs> Energy and RMS force= -1036.086758 0.6693052914E-02 after 357 steps, step: 0.41037E-02 mylbfgs> Energy and RMS force= -1036.086825 0.1776483051E-01 after 358 steps, step: 0.10403E-01 mylbfgs> Energy and RMS force= -1036.086956 0.7089358849E-02 after 359 steps, step: 0.52757E-02 mylbfgs> Energy and RMS force= -1036.087041 0.5640836544E-02 after 360 steps, step: 0.31054E-02 mylbfgs> Energy and RMS force= -1036.087133 0.7349646467E-02 after 361 steps, step: 0.44159E-02 mylbfgs> Energy and RMS force= -1036.087224 0.1202727356E-01 after 362 steps, step: 0.62398E-02 mylbfgs> Energy and RMS force= -1036.087320 0.5877131048E-02 after 363 steps, step: 0.64103E-02 mylbfgs> Energy and RMS force= -1036.087369 0.4547445356E-02 after 364 steps, step: 0.81150E-03 mylbfgs> Energy and RMS force= -1036.087432 0.7257513259E-02 after 365 steps, step: 0.20558E-02 mylbfgs> Energy and RMS force= -1036.087488 0.9333584463E-02 after 366 steps, step: 0.35142E-02 mylbfgs> Energy and RMS force= -1036.087550 0.6614185019E-02 after 367 steps, step: 0.29067E-02 mylbfgs> Energy and RMS force= -1036.087637 0.7107512890E-02 after 368 steps, step: 0.78045E-02 mylbfgs> Energy and RMS force= -1036.087671 0.8329765024E-02 after 369 steps, step: 0.30606E-02 mylbfgs> Energy and RMS force= -1036.087704 0.5989259902E-02 after 370 steps, step: 0.34238E-03 mylbfgs> Energy and RMS force= -1036.087803 0.5315644856E-02 after 371 steps, step: 0.42465E-02 mylbfgs> Energy and RMS force= -1036.087850 0.6483294892E-02 after 372 steps, step: 0.30676E-02 mylbfgs> Energy and RMS force= -1036.087963 0.8719994755E-02 after 373 steps, step: 0.12334E-01 mylbfgs> Energy and RMS force= -1036.088066 0.9867901347E-02 after 374 steps, step: 0.88490E-02 mylbfgs> Energy and RMS force= -1036.088159 0.8253468265E-02 after 375 steps, step: 0.34719E-02 mylbfgs> Energy and RMS force= -1036.088279 0.1149335467E-01 after 376 steps, step: 0.72738E-02 mylbfgs> Energy and RMS force= -1036.088371 0.8900251582E-02 after 377 steps, step: 0.50320E-02 mylbfgs> Energy and RMS force= -1036.088445 0.7540868252E-02 after 378 steps, step: 0.23979E-02 mylbfgs> Energy and RMS force= -1036.088582 0.9723109322E-02 after 379 steps, step: 0.84578E-02 mylbfgs> Energy and RMS force= -1036.088609 0.1529691616E-01 after 380 steps, step: 0.85075E-02 mylbfgs> Energy and RMS force= -1036.088686 0.6338860735E-02 after 381 steps, step: 0.17981E-02 mylbfgs> Energy and RMS force= -1036.088736 0.4611120989E-02 after 382 steps, step: 0.15614E-02 mylbfgs> Energy and RMS force= -1036.088798 0.6546456978E-02 after 383 steps, step: 0.40569E-02 mylbfgs> Energy and RMS force= -1036.088889 0.7240033638E-02 after 384 steps, step: 0.60795E-02 mylbfgs> Energy and RMS force= -1036.088902 0.2519238590E-01 after 385 steps, step: 0.15897E-01 mylbfgs> Energy and RMS force= -1036.089092 0.6356190374E-02 after 386 steps, step: 0.18961E-02 mylbfgs> Energy and RMS force= -1036.089140 0.4105430713E-02 after 387 steps, step: 0.13225E-02 mylbfgs> Energy and RMS force= -1036.089205 0.5239214676E-02 after 388 steps, step: 0.43900E-02 mylbfgs> Energy and RMS force= -1036.089273 0.6753270498E-02 after 389 steps, step: 0.63694E-02 mylbfgs> Energy and RMS force= -1036.089306 0.1152704064E-01 after 390 steps, step: 0.11384E-01 mylbfgs> Energy and RMS force= -1036.089370 0.4278993749E-02 after 391 steps, step: 0.22160E-02 mylbfgs> Energy and RMS force= -1036.089399 0.4658706688E-02 after 392 steps, step: 0.76067E-03 mylbfgs> Energy and RMS force= -1036.089461 0.6638791554E-02 after 393 steps, step: 0.23630E-02 mylbfgs> Energy and RMS force= -1036.089516 0.1335294055E-01 after 394 steps, step: 0.60250E-02 mylbfgs> Energy and RMS force= -1036.089595 0.6009035111E-02 after 395 steps, step: 0.43723E-02 mylbfgs> Energy and RMS force= -1036.089636 0.4245517617E-02 after 396 steps, step: 0.29856E-02 mylbfgs> Energy and RMS force= -1036.089676 0.5323540582E-02 after 397 steps, step: 0.38970E-02 mylbfgs> Energy and RMS force= -1036.089724 0.7677932278E-02 after 398 steps, step: 0.44209E-02 mylbfgs> Energy and RMS force= -1036.089781 0.6175598356E-02 after 399 steps, step: 0.41789E-02 mylbfgs> Energy and RMS force= -1036.089831 0.5805390984E-02 after 400 steps, step: 0.35485E-02 mylbfgs> Energy and RMS force= -1036.089872 0.5647636233E-02 after 401 steps, step: 0.20151E-02 mylbfgs> Energy and RMS force= -1036.089904 0.5144001933E-02 after 402 steps, step: 0.98495E-03 mylbfgs> Energy and RMS force= -1036.089972 0.6273974354E-02 after 403 steps, step: 0.56413E-02 mylbfgs> Energy and RMS force= -1036.090008 0.1003180059E-01 after 404 steps, step: 0.63436E-02 mylbfgs> Energy and RMS force= -1036.090053 0.5519385752E-02 after 405 steps, step: 0.26601E-02 mylbfgs> Energy and RMS force= -1036.090105 0.4843803795E-02 after 406 steps, step: 0.46217E-02 mylbfgs> Energy and RMS force= -1036.090146 0.5654689786E-02 after 407 steps, step: 0.35299E-02 mylbfgs> Energy and RMS force= -1036.090227 0.9960793647E-02 after 408 steps, step: 0.74742E-02 mylbfgs> Energy and RMS force= -1036.090296 0.7398083076E-02 after 409 steps, step: 0.78205E-02 mylbfgs> Energy and RMS force= -1036.090342 0.4008649530E-02 after 410 steps, step: 0.20230E-02 mylbfgs> Energy and RMS force= -1036.090380 0.4503212581E-02 after 411 steps, step: 0.47693E-02 mylbfgs> Energy and RMS force= -1036.090414 0.6025183465E-02 after 412 steps, step: 0.28037E-02 mylbfgs> Energy and RMS force= -1036.090467 0.4645298906E-02 after 413 steps, step: 0.46930E-02 mylbfgs> Energy and RMS force= -1036.090509 0.5830971493E-02 after 414 steps, step: 0.60938E-02 mylbfgs> Energy and RMS force= -1036.090552 0.5077565864E-02 after 415 steps, step: 0.34828E-02 mylbfgs> Energy and RMS force= -1036.090593 0.5198129213E-02 after 416 steps, step: 0.31960E-02 mylbfgs> Energy and RMS force= -1036.090638 0.5973764391E-02 after 417 steps, step: 0.23340E-02 mylbfgs> Energy and RMS force= -1036.090684 0.4870102543E-02 after 418 steps, step: 0.41986E-02 mylbfgs> Energy and RMS force= -1036.090733 0.5307767509E-02 after 419 steps, step: 0.51274E-02 mylbfgs> Energy and RMS force= -1036.090780 0.8865665967E-02 after 420 steps, step: 0.76014E-02 mylbfgs> Energy and RMS force= -1036.090831 0.4915602532E-02 after 421 steps, step: 0.53188E-02 mylbfgs> Energy and RMS force= -1036.090870 0.4396933645E-02 after 422 steps, step: 0.27798E-02 mylbfgs> Energy and RMS force= -1036.090912 0.5468226967E-02 after 423 steps, step: 0.38834E-02 mylbfgs> Energy and RMS force= -1036.090949 0.9075956446E-02 after 424 steps, step: 0.49328E-02 mylbfgs> Energy and RMS force= -1036.090996 0.4867759717E-02 after 425 steps, step: 0.11059E-02 mylbfgs> Energy and RMS force= -1036.091044 0.4470490326E-02 after 426 steps, step: 0.27606E-02 mylbfgs> Energy and RMS force= -1036.091076 0.4731293155E-02 after 427 steps, step: 0.36271E-02 mylbfgs> Energy and RMS force= -1036.091089 0.1379990469E-01 after 428 steps, step: 0.89404E-02 mylbfgs> Energy and RMS force= -1036.091154 0.4601919006E-02 after 429 steps, step: 0.17201E-02 mylbfgs> Energy and RMS force= -1036.091183 0.3904972394E-02 after 430 steps, step: 0.12147E-02 mylbfgs> Energy and RMS force= -1036.091230 0.5603756728E-02 after 431 steps, step: 0.33628E-02 mylbfgs> Energy and RMS force= -1036.091295 0.6499315765E-02 after 432 steps, step: 0.50583E-02 mylbfgs> Energy and RMS force= -1036.091245 0.2228688359E-01 after 433 steps, step: 0.13485E-01 mylbfgs> Energy and RMS force= -1036.091405 0.4774971204E-02 after 434 steps, step: 0.27408E-02 mylbfgs> Energy and RMS force= -1036.091430 0.3894317013E-02 after 435 steps, step: 0.70851E-03 mylbfgs> Energy and RMS force= -1036.091485 0.5356017817E-02 after 436 steps, step: 0.40750E-02 mylbfgs> Energy and RMS force= -1036.091545 0.7678635235E-02 after 437 steps, step: 0.62962E-02 mylbfgs> Energy and RMS force= -1036.091612 0.7682328227E-02 after 438 steps, step: 0.11900E-01 mylbfgs> Energy and RMS force= -1036.091670 0.4857289023E-02 after 439 steps, step: 0.30417E-02 mylbfgs> Energy and RMS force= -1036.091730 0.6064469671E-02 after 440 steps, step: 0.35076E-02 mylbfgs> Energy and RMS force= -1036.091779 0.7645124605E-02 after 441 steps, step: 0.34330E-02 mylbfgs> Energy and RMS force= -1036.091863 0.6417622522E-02 after 442 steps, step: 0.65817E-02 mylbfgs> Energy and RMS force= -1036.091945 0.8863706457E-02 after 443 steps, step: 0.80638E-02 mylbfgs> Energy and RMS force= -1036.092032 0.6943123604E-02 after 444 steps, step: 0.75108E-02 mylbfgs> Energy and RMS force= -1036.092099 0.6386306600E-02 after 445 steps, step: 0.52157E-02 mylbfgs> Energy and RMS force= -1036.092158 0.9939226920E-02 after 446 steps, step: 0.99586E-02 mylbfgs> Energy and RMS force= -1036.092218 0.5196508601E-02 after 447 steps, step: 0.36820E-02 mylbfgs> Energy and RMS force= -1036.092255 0.5214784747E-02 after 448 steps, step: 0.26738E-02 mylbfgs> Energy and RMS force= -1036.092314 0.6168422954E-02 after 449 steps, step: 0.60942E-02 mylbfgs> Energy and RMS force= -1036.092316 0.1509978314E-01 after 450 steps, step: 0.86228E-02 mylbfgs> Energy and RMS force= -1036.092389 0.4807159296E-02 after 451 steps, step: 0.99639E-03 mylbfgs> Energy and RMS force= -1036.092413 0.3450438189E-02 after 452 steps, step: 0.65356E-03 mylbfgs> Energy and RMS force= -1036.092448 0.4840287426E-02 after 453 steps, step: 0.23767E-02 mylbfgs> Energy and RMS force= -1036.092494 0.5444973074E-02 after 454 steps, step: 0.36431E-02 mylbfgs> Energy and RMS force= -1036.092469 0.1865133227E-01 after 455 steps, step: 0.10587E-01 mylbfgs> Energy and RMS force= -1036.092579 0.4238744227E-02 after 456 steps, step: 0.15463E-02 mylbfgs> Energy and RMS force= -1036.092599 0.3394724258E-02 after 457 steps, step: 0.57426E-03 mylbfgs> Energy and RMS force= -1036.092641 0.4793413386E-02 after 458 steps, step: 0.34622E-02 mylbfgs> Energy and RMS force= -1036.092689 0.6087948969E-02 after 459 steps, step: 0.42190E-02 mylbfgs> Energy and RMS force= -1036.092726 0.1084721469E-01 after 460 steps, step: 0.11416E-01 mylbfgs> Energy and RMS force= -1036.092788 0.4137517870E-02 after 461 steps, step: 0.88030E-03 mylbfgs> Energy and RMS force= -1036.092817 0.4321000548E-02 after 462 steps, step: 0.11924E-02 mylbfgs> Energy and RMS force= -1036.092853 0.5080007691E-02 after 463 steps, step: 0.26450E-02 mylbfgs> Energy and RMS force= -1036.092854 0.1429337567E-01 after 464 steps, step: 0.55774E-02 mylbfgs> Energy and RMS force= -1036.092918 0.4228921192E-02 after 465 steps, step: 0.16429E-02 mylbfgs> Energy and RMS force= -1036.092937 0.3023893839E-02 after 466 steps, step: 0.20945E-02 mylbfgs> Energy and RMS force= -1036.092963 0.4249038330E-02 after 467 steps, step: 0.36774E-02 mylbfgs> Energy and RMS force= -1036.092999 0.4910535555E-02 after 468 steps, step: 0.45370E-02 mylbfgs> Energy and RMS force= -1036.092994 0.1692816478E-01 after 469 steps, step: 0.11300E-01 mylbfgs> Energy and RMS force= -1036.093088 0.4845721924E-02 after 470 steps, step: 0.82878E-03 mylbfgs> Energy and RMS force= -1036.093119 0.4114843145E-02 after 471 steps, step: 0.78687E-03 mylbfgs> Energy and RMS force= -1036.093180 0.6375358821E-02 after 472 steps, step: 0.34357E-02 mylbfgs> Energy and RMS force= -1036.093257 0.7128615259E-02 after 473 steps, step: 0.69376E-02 energy increase: -1036.09325738040 to -1036.09310688343 decreasing step to 0.18244934E-02 mylbfgs> Energy and RMS force= -1036.093279 0.7192447670E-02 after 474 steps, step: 0.18245E-02 mylbfgs> Energy and RMS force= -1036.093385 0.5675912339E-02 after 475 steps, step: 0.13689E-01 mylbfgs> Energy and RMS force= -1036.093476 0.5726447462E-02 after 476 steps, step: 0.85369E-02 mylbfgs> Energy and RMS force= -1036.093531 0.1258000115E-01 after 477 steps, step: 0.15610E-01 mylbfgs> Energy and RMS force= -1036.093603 0.4712381745E-02 after 478 steps, step: 0.26715E-02 mylbfgs> Energy and RMS force= -1036.093625 0.4142406036E-02 after 479 steps, step: 0.17700E-02 mylbfgs> Energy and RMS force= -1036.093687 0.5738960683E-02 after 480 steps, step: 0.32451E-02 mylbfgs> Energy and RMS force= -1036.093712 0.1349184796E-01 after 481 steps, step: 0.11897E-01 mylbfgs> Energy and RMS force= -1036.093775 0.5151510095E-02 after 482 steps, step: 0.23859E-02 mylbfgs> Energy and RMS force= -1036.093807 0.3902716939E-02 after 483 steps, step: 0.51308E-02 mylbfgs> Energy and RMS force= -1036.093848 0.5008817506E-02 after 484 steps, step: 0.72812E-02 mylbfgs> Energy and RMS force= -1036.093920 0.6805161072E-02 after 485 steps, step: 0.82116E-02 mylbfgs> Energy and RMS force= -1036.093944 0.1350022988E-01 after 486 steps, step: 0.15557E-01 mylbfgs> Energy and RMS force= -1036.094022 0.4371459785E-02 after 487 steps, step: 0.50646E-02 mylbfgs> Energy and RMS force= -1036.094050 0.4032015311E-02 after 488 steps, step: 0.35384E-02 mylbfgs> Energy and RMS force= -1036.094093 0.5289327027E-02 after 489 steps, step: 0.10324E-02 mylbfgs> Energy and RMS force= -1036.094135 0.1034255493E-01 after 490 steps, step: 0.48065E-02 mylbfgs> Energy and RMS force= -1036.094189 0.4787365429E-02 after 491 steps, step: 0.69077E-02 mylbfgs> Energy and RMS force= -1036.094221 0.3563181538E-02 after 492 steps, step: 0.73099E-02 mylbfgs> Energy and RMS force= -1036.094249 0.4293682803E-02 after 493 steps, step: 0.58843E-02 mylbfgs> Energy and RMS force= -1036.094277 0.7391046671E-02 after 494 steps, step: 0.64874E-02 mylbfgs> Energy and RMS force= -1036.094310 0.4231553296E-02 after 495 steps, step: 0.98758E-03 mylbfgs> Energy and RMS force= -1036.094343 0.3636777464E-02 after 496 steps, step: 0.27177E-02 mylbfgs> Energy and RMS force= -1036.094369 0.4718602555E-02 after 497 steps, step: 0.11803E-02 mylbfgs> Energy and RMS force= -1036.094404 0.6146556763E-02 after 498 steps, step: 0.32536E-02 mylbfgs> Energy and RMS force= -1036.094440 0.4231868616E-02 after 499 steps, step: 0.51732E-02 mylbfgs> Energy and RMS force= -1036.094473 0.3862036475E-02 after 500 steps, step: 0.86799E-02 mylbfgs> Energy and RMS force= -1036.094496 0.5091748397E-02 after 501 steps, step: 0.56054E-02 mylbfgs> Energy and RMS force= -1036.094521 0.3889435910E-02 after 502 steps, step: 0.29917E-02 mylbfgs> Energy and RMS force= -1036.094559 0.4457790089E-02 after 503 steps, step: 0.31897E-02 mylbfgs> Energy and RMS force= -1036.094594 0.6416249864E-02 after 504 steps, step: 0.22664E-02 mylbfgs> Energy and RMS force= -1036.094634 0.5009550156E-02 after 505 steps, step: 0.20709E-02 mylbfgs> Energy and RMS force= -1036.094681 0.5162389292E-02 after 506 steps, step: 0.54063E-02 mylbfgs> Energy and RMS force= -1036.094708 0.5538635369E-02 after 507 steps, step: 0.46396E-02 mylbfgs> Energy and RMS force= -1036.094729 0.3783538151E-02 after 508 steps, step: 0.21730E-02 mylbfgs> Energy and RMS force= -1036.094761 0.3826160976E-02 after 509 steps, step: 0.51834E-02 mylbfgs> Energy and RMS force= -1036.094789 0.5216214964E-02 after 510 steps, step: 0.32067E-02 mylbfgs> Energy and RMS force= -1036.094830 0.5308021392E-02 after 511 steps, step: 0.49022E-02 mylbfgs> Energy and RMS force= -1036.094867 0.5263473680E-02 after 512 steps, step: 0.35701E-02 mylbfgs> Energy and RMS force= -1036.094904 0.4541600146E-02 after 513 steps, step: 0.22872E-02 mylbfgs> Energy and RMS force= -1036.094948 0.5633582628E-02 after 514 steps, step: 0.35870E-02 mylbfgs> Energy and RMS force= -1036.094992 0.7128336983E-02 after 515 steps, step: 0.70172E-02 mylbfgs> Energy and RMS force= -1036.095040 0.5082497318E-02 after 516 steps, step: 0.67014E-02 mylbfgs> Energy and RMS force= -1036.095097 0.5293524786E-02 after 517 steps, step: 0.84491E-02 mylbfgs> Energy and RMS force= -1036.095148 0.7206418713E-02 after 518 steps, step: 0.74956E-02 mylbfgs> Energy and RMS force= -1036.095213 0.6348714294E-02 after 519 steps, step: 0.71006E-02 mylbfgs> Energy and RMS force= -1036.095274 0.6359835609E-02 after 520 steps, step: 0.49028E-02 mylbfgs> Energy and RMS force= -1036.095325 0.5919939649E-02 after 521 steps, step: 0.33944E-02 mylbfgs> Energy and RMS force= -1036.095365 0.5222305737E-02 after 522 steps, step: 0.26906E-02 mylbfgs> Energy and RMS force= -1036.095422 0.5363143288E-02 after 523 steps, step: 0.67773E-02 mylbfgs> Energy and RMS force= -1036.095450 0.9060798389E-02 after 524 steps, step: 0.82012E-02 mylbfgs> Energy and RMS force= -1036.095488 0.4595287321E-02 after 525 steps, step: 0.40177E-02 mylbfgs> Energy and RMS force= -1036.095522 0.4106171675E-02 after 526 steps, step: 0.39367E-02 mylbfgs> Energy and RMS force= -1036.095556 0.5060570025E-02 after 527 steps, step: 0.43638E-02 mylbfgs> Energy and RMS force= -1036.095611 0.8185816161E-02 after 528 steps, step: 0.74757E-02 mylbfgs> Energy and RMS force= -1036.095659 0.6155313975E-02 after 529 steps, step: 0.76088E-02 mylbfgs> Energy and RMS force= -1036.095693 0.3678708917E-02 after 530 steps, step: 0.94061E-03 mylbfgs> Energy and RMS force= -1036.095733 0.4552953567E-02 after 531 steps, step: 0.20064E-02 mylbfgs> Energy and RMS force= -1036.095762 0.6001949993E-02 after 532 steps, step: 0.46035E-02 mylbfgs> Energy and RMS force= -1036.095807 0.4620241971E-02 after 533 steps, step: 0.84915E-02 mylbfgs> Energy and RMS force= -1036.095847 0.5625684289E-02 after 534 steps, step: 0.58964E-02 mylbfgs> Energy and RMS force= -1036.095888 0.5072233836E-02 after 535 steps, step: 0.72073E-02 mylbfgs> Energy and RMS force= -1036.095927 0.5126377033E-02 after 536 steps, step: 0.41249E-02 mylbfgs> Energy and RMS force= -1036.095975 0.7106189675E-02 after 537 steps, step: 0.49681E-02 mylbfgs> Energy and RMS force= -1036.096011 0.5833621064E-02 after 538 steps, step: 0.33116E-02 mylbfgs> Energy and RMS force= -1036.096036 0.4032780005E-02 after 539 steps, step: 0.37442E-02 mylbfgs> Energy and RMS force= -1036.096069 0.3922679814E-02 after 540 steps, step: 0.23589E-02 mylbfgs> Energy and RMS force= -1036.096104 0.5404814524E-02 after 541 steps, step: 0.49733E-02 mylbfgs> Energy and RMS force= -1036.096149 0.5283493003E-02 after 542 steps, step: 0.10957E-01 mylbfgs> Energy and RMS force= -1036.096189 0.4771691177E-02 after 543 steps, step: 0.46396E-02 mylbfgs> Energy and RMS force= -1036.096225 0.4513333256E-02 after 544 steps, step: 0.39616E-02 mylbfgs> Energy and RMS force= -1036.096252 0.4911748429E-02 after 545 steps, step: 0.46734E-02 mylbfgs> Energy and RMS force= -1036.096280 0.4015624177E-02 after 546 steps, step: 0.24107E-02 mylbfgs> Energy and RMS force= -1036.096316 0.4400563448E-02 after 547 steps, step: 0.39125E-02 mylbfgs> Energy and RMS force= -1036.096350 0.5858076773E-02 after 548 steps, step: 0.54404E-02 mylbfgs> Energy and RMS force= -1036.096385 0.4522852260E-02 after 549 steps, step: 0.61045E-02 mylbfgs> Energy and RMS force= -1036.096416 0.4128163342E-02 after 550 steps, step: 0.41141E-02 mylbfgs> Energy and RMS force= -1036.096448 0.5011409818E-02 after 551 steps, step: 0.30829E-02 mylbfgs> Energy and RMS force= -1036.096492 0.6037362662E-02 after 552 steps, step: 0.45170E-02 mylbfgs> Energy and RMS force= -1036.096549 0.7474153646E-02 after 553 steps, step: 0.80932E-02 mylbfgs> Energy and RMS force= -1036.096601 0.5842254852E-02 after 554 steps, step: 0.50278E-02 mylbfgs> Energy and RMS force= -1036.096643 0.5038766393E-02 after 555 steps, step: 0.36949E-02 mylbfgs> Energy and RMS force= -1036.096697 0.5904559729E-02 after 556 steps, step: 0.56520E-02 mylbfgs> Energy and RMS force= -1036.096743 0.1044318021E-01 after 557 steps, step: 0.90485E-02 mylbfgs> Energy and RMS force= -1036.096798 0.4908447582E-02 after 558 steps, step: 0.50055E-02 mylbfgs> Energy and RMS force= -1036.096832 0.3842372954E-02 after 559 steps, step: 0.38935E-02 mylbfgs> Energy and RMS force= -1036.096858 0.4452645800E-02 after 560 steps, step: 0.36585E-02 mylbfgs> Energy and RMS force= -1036.096895 0.8827830133E-02 after 561 steps, step: 0.89113E-02 mylbfgs> Energy and RMS force= -1036.096938 0.4435379568E-02 after 562 steps, step: 0.42192E-02 mylbfgs> Energy and RMS force= -1036.096965 0.3572018557E-02 after 563 steps, step: 0.26183E-02 mylbfgs> Energy and RMS force= -1036.096994 0.4145709262E-02 after 564 steps, step: 0.33600E-02 mylbfgs> Energy and RMS force= -1036.097011 0.8084547063E-02 after 565 steps, step: 0.57195E-02 mylbfgs> Energy and RMS force= -1036.097039 0.3692570899E-02 after 566 steps, step: 0.14012E-02 mylbfgs> Energy and RMS force= -1036.097059 0.2959923399E-02 after 567 steps, step: 0.19989E-02 mylbfgs> Energy and RMS force= -1036.097075 0.3409154834E-02 after 568 steps, step: 0.24664E-02 mylbfgs> Energy and RMS force= -1036.097108 0.4451106141E-02 after 569 steps, step: 0.45257E-02 mylbfgs> Energy and RMS force= -1036.097112 0.1017320168E-01 after 570 steps, step: 0.89433E-02 mylbfgs> Energy and RMS force= -1036.097154 0.2949959713E-02 after 571 steps, step: 0.21734E-02 mylbfgs> Energy and RMS force= -1036.097166 0.2707580904E-02 after 572 steps, step: 0.74932E-03 mylbfgs> Energy and RMS force= -1036.097188 0.3535029892E-02 after 573 steps, step: 0.12738E-02 mylbfgs> Energy and RMS force= -1036.097216 0.6539063910E-02 after 574 steps, step: 0.35130E-02 mylbfgs> Energy and RMS force= -1036.097248 0.3980837905E-02 after 575 steps, step: 0.54683E-02 mylbfgs> Energy and RMS force= -1036.097269 0.2800176985E-02 after 576 steps, step: 0.33624E-02 mylbfgs> Energy and RMS force= -1036.097290 0.4229982150E-02 after 577 steps, step: 0.44835E-02 mylbfgs> Energy and RMS force= -1036.097309 0.4301182773E-02 after 578 steps, step: 0.34992E-02 mylbfgs> Energy and RMS force= -1036.097331 0.4021395824E-02 after 579 steps, step: 0.16641E-02 mylbfgs> Energy and RMS force= -1036.097367 0.8461363262E-02 after 580 steps, step: 0.60391E-02 mylbfgs> Energy and RMS force= -1036.097400 0.4854639900E-02 after 581 steps, step: 0.33910E-02 mylbfgs> Energy and RMS force= -1036.097418 0.3860526417E-02 after 582 steps, step: 0.66002E-03 mylbfgs> Energy and RMS force= -1036.097474 0.4375109418E-02 after 583 steps, step: 0.58826E-02 mylbfgs> Energy and RMS force= -1036.097484 0.9859455838E-02 after 584 steps, step: 0.83735E-02 mylbfgs> Energy and RMS force= -1036.097516 0.4309336590E-02 after 585 steps, step: 0.10844E-02 mylbfgs> Energy and RMS force= -1036.097537 0.2922620490E-02 after 586 steps, step: 0.35801E-02 mylbfgs> Energy and RMS force= -1036.097558 0.3624021480E-02 after 587 steps, step: 0.44033E-02 mylbfgs> Energy and RMS force= -1036.097585 0.3646907600E-02 after 588 steps, step: 0.45244E-02 mylbfgs> Energy and RMS force= -1036.097586 0.1323764460E-01 after 589 steps, step: 0.86936E-02 mylbfgs> Energy and RMS force= -1036.097641 0.3841498649E-02 after 590 steps, step: 0.11372E-02 mylbfgs> Energy and RMS force= -1036.097661 0.2857955267E-02 after 591 steps, step: 0.60894E-03 mylbfgs> Energy and RMS force= -1036.097695 0.4124159076E-02 after 592 steps, step: 0.24800E-02 mylbfgs> Energy and RMS force= -1036.097737 0.4528885315E-02 after 593 steps, step: 0.63142E-02 mylbfgs> Energy and RMS force= -1036.097638 0.2232601756E-01 after 594 steps, step: 0.14887E-01 mylbfgs> Energy and RMS force= -1036.097802 0.3263071341E-02 after 595 steps, step: 0.19118E-02 mylbfgs> Energy and RMS force= -1036.097813 0.2450360727E-02 after 596 steps, step: 0.11071E-02 mylbfgs> Energy and RMS force= -1036.097839 0.3069577971E-02 after 597 steps, step: 0.38851E-02 mylbfgs> Energy and RMS force= -1036.097852 0.6979517696E-02 after 598 steps, step: 0.42340E-02 mylbfgs> Energy and RMS force= -1036.097875 0.3546515426E-02 after 599 steps, step: 0.13421E-02 mylbfgs> Energy and RMS force= -1036.097898 0.2798568916E-02 after 600 steps, step: 0.19196E-02 mylbfgs> Energy and RMS force= -1036.097917 0.3442013389E-02 after 601 steps, step: 0.20033E-02 mylbfgs> Energy and RMS force= -1036.097944 0.6756656061E-02 after 602 steps, step: 0.50122E-02 mylbfgs> Energy and RMS force= -1036.097971 0.3579393522E-02 after 603 steps, step: 0.57306E-02 mylbfgs> Energy and RMS force= -1036.097987 0.2621362923E-02 after 604 steps, step: 0.19954E-02 mylbfgs> Energy and RMS force= -1036.098011 0.3893598984E-02 after 605 steps, step: 0.48736E-02 mylbfgs> Energy and RMS force= -1036.098027 0.6184744038E-02 after 606 steps, step: 0.43593E-02 mylbfgs> Energy and RMS force= -1036.098047 0.3994827409E-02 after 607 steps, step: 0.16834E-02 mylbfgs> Energy and RMS force= -1036.098075 0.2729819429E-02 after 608 steps, step: 0.39624E-02 mylbfgs> Energy and RMS force= -1036.098086 0.3266284592E-02 after 609 steps, step: 0.15703E-02 mylbfgs> Energy and RMS force= -1036.098109 0.2988750542E-02 after 610 steps, step: 0.35457E-02 mylbfgs> Energy and RMS force= -1036.098123 0.7130546473E-02 after 611 steps, step: 0.44809E-02 mylbfgs> Energy and RMS force= -1036.098146 0.2955419122E-02 after 612 steps, step: 0.20692E-02 mylbfgs> Energy and RMS force= -1036.098159 0.2336218858E-02 after 613 steps, step: 0.20521E-02 mylbfgs> Energy and RMS force= -1036.098173 0.2860337564E-02 after 614 steps, step: 0.25505E-02 mylbfgs> Energy and RMS force= -1036.098194 0.5195890551E-02 after 615 steps, step: 0.47372E-02 mylbfgs> Energy and RMS force= -1036.098218 0.3097802923E-02 after 616 steps, step: 0.43210E-02 mylbfgs> Energy and RMS force= -1036.098235 0.2462541360E-02 after 617 steps, step: 0.18840E-02 mylbfgs> Energy and RMS force= -1036.098256 0.4482339037E-02 after 618 steps, step: 0.30965E-02 mylbfgs> Energy and RMS force= -1036.098271 0.4200653261E-02 after 619 steps, step: 0.18847E-02 mylbfgs> Energy and RMS force= -1036.098284 0.3046688400E-02 after 620 steps, step: 0.12287E-02 mylbfgs> Energy and RMS force= -1036.098312 0.3436517795E-02 after 621 steps, step: 0.42741E-02 mylbfgs> Energy and RMS force= -1036.098329 0.4485570581E-02 after 622 steps, step: 0.33743E-02 mylbfgs> Energy and RMS force= -1036.098357 0.4208072381E-02 after 623 steps, step: 0.55022E-02 mylbfgs> Energy and RMS force= -1036.098362 0.1157326257E-01 after 624 steps, step: 0.93611E-02 mylbfgs> Energy and RMS force= -1036.098409 0.3339078205E-02 after 625 steps, step: 0.11617E-02 mylbfgs> Energy and RMS force= -1036.098422 0.2653990607E-02 after 626 steps, step: 0.46165E-03 mylbfgs> Energy and RMS force= -1036.098448 0.3726276427E-02 after 627 steps, step: 0.26099E-02 mylbfgs> Energy and RMS force= -1036.098478 0.4603134849E-02 after 628 steps, step: 0.54988E-02 mylbfgs> Energy and RMS force= -1036.098493 0.7496244439E-02 after 629 steps, step: 0.10663E-01 mylbfgs> Energy and RMS force= -1036.098522 0.2699161742E-02 after 630 steps, step: 0.96056E-03 mylbfgs> Energy and RMS force= -1036.098535 0.2857346691E-02 after 631 steps, step: 0.63299E-03 mylbfgs> Energy and RMS force= -1036.098555 0.3715471865E-02 after 632 steps, step: 0.21125E-02 mylbfgs> Energy and RMS force= -1036.098581 0.6921111424E-02 after 633 steps, step: 0.47031E-02 mylbfgs> Energy and RMS force= -1036.098611 0.3530718024E-02 after 634 steps, step: 0.55063E-02 mylbfgs> Energy and RMS force= -1036.098631 0.2603423097E-02 after 635 steps, step: 0.29112E-02 mylbfgs> Energy and RMS force= -1036.098651 0.3574339496E-02 after 636 steps, step: 0.41568E-02 mylbfgs> Energy and RMS force= -1036.098664 0.5068879533E-02 after 637 steps, step: 0.41238E-02 mylbfgs> Energy and RMS force= -1036.098679 0.3002730462E-02 after 638 steps, step: 0.98033E-03 mylbfgs> Energy and RMS force= -1036.098699 0.2651526229E-02 after 639 steps, step: 0.21689E-02 mylbfgs> Energy and RMS force= -1036.098711 0.3148574569E-02 after 640 steps, step: 0.15307E-02 mylbfgs> Energy and RMS force= -1036.098730 0.6199500818E-02 after 641 steps, step: 0.52666E-02 mylbfgs> Energy and RMS force= -1036.098751 0.3055593622E-02 after 642 steps, step: 0.36353E-02 mylbfgs> Energy and RMS force= -1036.098762 0.2444933467E-02 after 643 steps, step: 0.84945E-03 mylbfgs> Energy and RMS force= -1036.098777 0.2919730017E-02 after 644 steps, step: 0.36107E-02 mylbfgs> Energy and RMS force= -1036.098791 0.4808143076E-02 after 645 steps, step: 0.50989E-02 mylbfgs> Energy and RMS force= -1036.098809 0.3212058469E-02 after 646 steps, step: 0.24522E-02 mylbfgs> Energy and RMS force= -1036.098829 0.2686065176E-02 after 647 steps, step: 0.46035E-02 mylbfgs> Energy and RMS force= -1036.098842 0.3832492335E-02 after 648 steps, step: 0.30483E-02 mylbfgs> Energy and RMS force= -1036.098857 0.3065607636E-02 after 649 steps, step: 0.18327E-02 mylbfgs> Energy and RMS force= -1036.098874 0.2743476618E-02 after 650 steps, step: 0.25991E-02 mylbfgs> Energy and RMS force= -1036.098886 0.3605410208E-02 after 651 steps, step: 0.33886E-02 mylbfgs> Energy and RMS force= -1036.098897 0.2745756937E-02 after 652 steps, step: 0.73568E-03 mylbfgs> Energy and RMS force= -1036.098915 0.2613254793E-02 after 653 steps, step: 0.32219E-02 mylbfgs> Energy and RMS force= -1036.098928 0.3526212153E-02 after 654 steps, step: 0.43173E-02 mylbfgs> Energy and RMS force= -1036.098941 0.2711991810E-02 after 655 steps, step: 0.36573E-02 mylbfgs> Energy and RMS force= -1036.098951 0.2257416063E-02 after 656 steps, step: 0.17280E-02 mylbfgs> Energy and RMS force= -1036.098964 0.2613579186E-02 after 657 steps, step: 0.23077E-02 mylbfgs> Energy and RMS force= -1036.098976 0.4057033157E-02 after 658 steps, step: 0.18385E-02 mylbfgs> Energy and RMS force= -1036.098989 0.2441970766E-02 after 659 steps, step: 0.16724E-02 mylbfgs> Energy and RMS force= -1036.099000 0.2171880557E-02 after 660 steps, step: 0.19315E-02 mylbfgs> Energy and RMS force= -1036.099009 0.2792914593E-02 after 661 steps, step: 0.12617E-02 mylbfgs> Energy and RMS force= -1036.099022 0.2831596301E-02 after 662 steps, step: 0.18183E-02 mylbfgs> Energy and RMS force= -1036.099038 0.3288199666E-02 after 663 steps, step: 0.44186E-02 mylbfgs> Energy and RMS force= -1036.099053 0.3418727435E-02 after 664 steps, step: 0.42575E-02 mylbfgs> Energy and RMS force= -1036.099066 0.2621798425E-02 after 665 steps, step: 0.12318E-02 mylbfgs> Energy and RMS force= -1036.099079 0.2414140875E-02 after 666 steps, step: 0.21509E-02 mylbfgs> Energy and RMS force= -1036.099090 0.4099308683E-02 after 667 steps, step: 0.32472E-02 mylbfgs> Energy and RMS force= -1036.099102 0.2348937023E-02 after 668 steps, step: 0.15929E-02 mylbfgs> Energy and RMS force= -1036.099113 0.2227709796E-02 after 669 steps, step: 0.20383E-02 mylbfgs> Energy and RMS force= -1036.099124 0.2562040733E-02 after 670 steps, step: 0.20804E-02 mylbfgs> Energy and RMS force= -1036.099128 0.5890570420E-02 after 671 steps, step: 0.35716E-02 mylbfgs> Energy and RMS force= -1036.099143 0.2025139137E-02 after 672 steps, step: 0.15541E-02 mylbfgs> Energy and RMS force= -1036.099148 0.1715745171E-02 after 673 steps, step: 0.80860E-03 mylbfgs> Energy and RMS force= -1036.099156 0.2191173411E-02 after 674 steps, step: 0.17736E-02 mylbfgs> Energy and RMS force= -1036.099169 0.2688713456E-02 after 675 steps, step: 0.27306E-02 mylbfgs> Energy and RMS force= -1036.099169 0.7054139249E-02 after 676 steps, step: 0.53867E-02 mylbfgs> Energy and RMS force= -1036.099190 0.1933876458E-02 after 677 steps, step: 0.73331E-03 mylbfgs> Energy and RMS force= -1036.099196 0.1678167278E-02 after 678 steps, step: 0.11079E-02 mylbfgs> Energy and RMS force= -1036.099205 0.2225501020E-02 after 679 steps, step: 0.18775E-02 mylbfgs> Energy and RMS force= -1036.099217 0.3645563334E-02 after 680 steps, step: 0.22770E-02 mylbfgs> Energy and RMS force= -1036.099232 0.2747595015E-02 after 681 steps, step: 0.31620E-02 mylbfgs> Energy and RMS force= -1036.099245 0.2144361308E-02 after 682 steps, step: 0.26524E-02 mylbfgs> Energy and RMS force= -1036.099261 0.3770739369E-02 after 683 steps, step: 0.60960E-02 mylbfgs> Energy and RMS force= -1036.099271 0.3470013224E-02 after 684 steps, step: 0.22988E-02 mylbfgs> Energy and RMS force= -1036.099280 0.2495403337E-02 after 685 steps, step: 0.11491E-02 mylbfgs> Energy and RMS force= -1036.099296 0.2462355002E-02 after 686 steps, step: 0.34686E-02 mylbfgs> Energy and RMS force= -1036.099303 0.3238118933E-02 after 687 steps, step: 0.17359E-02 mylbfgs> Energy and RMS force= -1036.099312 0.2904273141E-02 after 688 steps, step: 0.17381E-02 mylbfgs> Energy and RMS force= -1036.099335 0.4698803919E-02 after 689 steps, step: 0.70072E-02 mylbfgs> Energy and RMS force= -1036.099344 0.4449100031E-02 after 690 steps, step: 0.30857E-02 mylbfgs> Energy and RMS force= -1036.099354 0.2080871197E-02 after 691 steps, step: 0.20465E-02 mylbfgs> Energy and RMS force= -1036.099362 0.1603933381E-02 after 692 steps, step: 0.19754E-02 mylbfgs> Energy and RMS force= -1036.099371 0.2092757873E-02 after 693 steps, step: 0.26491E-02 mylbfgs> Energy and RMS force= -1036.099381 0.3669618836E-02 after 694 steps, step: 0.42120E-02 mylbfgs> Energy and RMS force= -1036.099393 0.2086723349E-02 after 695 steps, step: 0.31959E-02 mylbfgs> Energy and RMS force= -1036.099403 0.1812325176E-02 after 696 steps, step: 0.21986E-02 mylbfgs> Energy and RMS force= -1036.099415 0.3573409321E-02 after 697 steps, step: 0.31581E-02 mylbfgs> Energy and RMS force= -1036.099425 0.3039909774E-02 after 698 steps, step: 0.21691E-02 mylbfgs> Energy and RMS force= -1036.099433 0.2190277982E-02 after 699 steps, step: 0.79523E-03 mylbfgs> Energy and RMS force= -1036.099448 0.2581819351E-02 after 700 steps, step: 0.47155E-02 mylbfgs> Energy and RMS force= -1036.099457 0.3470206532E-02 after 701 steps, step: 0.19718E-02 mylbfgs> Energy and RMS force= -1036.099468 0.2908396621E-02 after 702 steps, step: 0.30730E-02 mylbfgs> Energy and RMS force= -1036.099479 0.5844424571E-02 after 703 steps, step: 0.88721E-02 mylbfgs> Energy and RMS force= -1036.099495 0.2325633166E-02 after 704 steps, step: 0.28966E-02 mylbfgs> Energy and RMS force= -1036.099501 0.2112351965E-02 after 705 steps, step: 0.43251E-03 mylbfgs> Energy and RMS force= -1036.099520 0.2716677204E-02 after 706 steps, step: 0.15127E-02 mylbfgs> Energy and RMS force= -1036.099512 0.8324066539E-02 after 707 steps, step: 0.43234E-02 mylbfgs> Energy and RMS force= -1036.099535 0.2117106796E-02 after 708 steps, step: 0.23092E-02 mylbfgs> Energy and RMS force= -1036.099539 0.1446750360E-02 after 709 steps, step: 0.11670E-02 mylbfgs> Energy and RMS force= -1036.099546 0.1762197321E-02 after 710 steps, step: 0.37413E-02 mylbfgs> Energy and RMS force= -1036.099554 0.2094582907E-02 after 711 steps, step: 0.19785E-02 mylbfgs> Energy and RMS force= -1036.099558 0.6443036042E-02 after 712 steps, step: 0.65390E-02 mylbfgs> Energy and RMS force= -1036.099576 0.2048804500E-02 after 713 steps, step: 0.51750E-03 mylbfgs> Energy and RMS force= -1036.099582 0.1718000882E-02 after 714 steps, step: 0.20275E-02 mylbfgs> Energy and RMS force= -1036.099592 0.2063663504E-02 after 715 steps, step: 0.10928E-02 mylbfgs> Energy and RMS force= -1036.099603 0.2740873546E-02 after 716 steps, step: 0.25188E-02 mylbfgs> Energy and RMS force= -1036.099611 0.3072293320E-02 after 717 steps, step: 0.52779E-02 mylbfgs> Energy and RMS force= -1036.099619 0.1666189688E-02 after 718 steps, step: 0.29279E-02 mylbfgs> Energy and RMS force= -1036.099625 0.1804905823E-02 after 719 steps, step: 0.11156E-02 mylbfgs> Energy and RMS force= -1036.099632 0.2195527199E-02 after 720 steps, step: 0.15862E-02 mylbfgs> Energy and RMS force= -1036.099637 0.4952025897E-02 after 721 steps, step: 0.36843E-02 mylbfgs> Energy and RMS force= -1036.099648 0.1793724833E-02 after 722 steps, step: 0.27055E-02 mylbfgs> Energy and RMS force= -1036.099654 0.1712551167E-02 after 723 steps, step: 0.57956E-03 mylbfgs> Energy and RMS force= -1036.099662 0.2279148759E-02 after 724 steps, step: 0.13917E-02 mylbfgs> Energy and RMS force= -1036.099674 0.3400991832E-02 after 725 steps, step: 0.31942E-02 mylbfgs> Energy and RMS force= -1036.099683 0.2780264776E-02 after 726 steps, step: 0.49453E-02 mylbfgs> Energy and RMS force= -1036.099689 0.1427909935E-02 after 727 steps, step: 0.78179E-03 mylbfgs> Energy and RMS force= -1036.099694 0.1639039688E-02 after 728 steps, step: 0.19051E-02 mylbfgs> Energy and RMS force= -1036.099699 0.1991557724E-02 after 729 steps, step: 0.13124E-02 mylbfgs> Energy and RMS force= -1036.099707 0.3019308129E-02 after 730 steps, step: 0.26304E-02 mylbfgs> Energy and RMS force= -1036.099715 0.2102879580E-02 after 731 steps, step: 0.18341E-02 mylbfgs> Energy and RMS force= -1036.099721 0.1860667095E-02 after 732 steps, step: 0.13504E-02 mylbfgs> Energy and RMS force= -1036.099729 0.2221025603E-02 after 733 steps, step: 0.20664E-02 mylbfgs> Energy and RMS force= -1036.099735 0.4045064173E-02 after 734 steps, step: 0.27348E-02 mylbfgs> Energy and RMS force= -1036.099743 0.2040700935E-02 after 735 steps, step: 0.11395E-02 mylbfgs> Energy and RMS force= -1036.099750 0.1691307703E-02 after 736 steps, step: 0.23121E-02 mylbfgs> Energy and RMS force= -1036.099755 0.2032665077E-02 after 737 steps, step: 0.16708E-02 mylbfgs> Energy and RMS force= -1036.099766 0.2609879595E-02 after 738 steps, step: 0.25907E-02 mylbfgs> Energy and RMS force= -1036.099766 0.5000501415E-02 after 739 steps, step: 0.35826E-02 mylbfgs> Energy and RMS force= -1036.099778 0.1467912955E-02 after 740 steps, step: 0.14058E-02 mylbfgs> Energy and RMS force= -1036.099781 0.1402062191E-02 after 741 steps, step: 0.77692E-03 mylbfgs> Energy and RMS force= -1036.099788 0.2048981992E-02 after 742 steps, step: 0.13363E-02 mylbfgs> Energy and RMS force= -1036.099796 0.2786417841E-02 after 743 steps, step: 0.21191E-02 mylbfgs> Energy and RMS force= -1036.099804 0.3273219104E-02 after 744 steps, step: 0.46780E-02 mylbfgs> Energy and RMS force= -1036.099812 0.1627507532E-02 after 745 steps, step: 0.21101E-02 mylbfgs> Energy and RMS force= -1036.099819 0.2164958031E-02 after 746 steps, step: 0.37272E-02 mylbfgs> Energy and RMS force= -1036.099827 0.2723113361E-02 after 747 steps, step: 0.30562E-02 mylbfgs> Energy and RMS force= -1036.099840 0.5195127796E-02 after 748 steps, step: 0.66962E-02 mylbfgs> Energy and RMS force= -1036.099857 0.2682925470E-02 after 749 steps, step: 0.40371E-02 mylbfgs> Energy and RMS force= -1036.099868 0.2032832506E-02 after 750 steps, step: 0.24231E-02 mylbfgs> Energy and RMS force= -1036.099881 0.2906875591E-02 after 751 steps, step: 0.37372E-02 mylbfgs> Energy and RMS force= -1036.099890 0.4066756017E-02 after 752 steps, step: 0.29090E-02 mylbfgs> Energy and RMS force= -1036.099902 0.2835842345E-02 after 753 steps, step: 0.26133E-02 mylbfgs> Energy and RMS force= -1036.099919 0.2223514627E-02 after 754 steps, step: 0.81209E-02 mylbfgs> Energy and RMS force= -1036.099926 0.3195266227E-02 after 755 steps, step: 0.49582E-02 mylbfgs> Energy and RMS force= -1036.099935 0.2609938331E-02 after 756 steps, step: 0.34602E-02 mylbfgs> Energy and RMS force= -1036.099949 0.2576071732E-02 after 757 steps, step: 0.49316E-02 mylbfgs> Energy and RMS force= -1036.099955 0.3880453383E-02 after 758 steps, step: 0.22744E-02 mylbfgs> Energy and RMS force= -1036.099962 0.2196180814E-02 after 759 steps, step: 0.24253E-02 mylbfgs> Energy and RMS force= -1036.099970 0.1947153889E-02 after 760 steps, step: 0.36615E-02 mylbfgs> Energy and RMS force= -1036.099979 0.2232305910E-02 after 761 steps, step: 0.26792E-02 mylbfgs> Energy and RMS force= -1036.099991 0.2346859255E-02 after 762 steps, step: 0.39590E-02 mylbfgs> Energy and RMS force= -1036.099982 0.8233518882E-02 after 763 steps, step: 0.84626E-02 mylbfgs> Energy and RMS force= -1036.100006 0.1684648837E-02 after 764 steps, step: 0.20427E-02 mylbfgs> Energy and RMS force= -1036.100009 0.1422184676E-02 after 765 steps, step: 0.17531E-02 mylbfgs> Energy and RMS force= -1036.100019 0.1979518276E-02 after 766 steps, step: 0.40467E-02 mylbfgs> Energy and RMS force= -1036.100029 0.2899396462E-02 after 767 steps, step: 0.34869E-02 mylbfgs> Energy and RMS force= -1036.100042 0.3296435826E-02 after 768 steps, step: 0.52875E-02 mylbfgs> Energy and RMS force= -1036.100053 0.2082112651E-02 after 769 steps, step: 0.38479E-02 mylbfgs> Energy and RMS force= -1036.100063 0.2145626813E-02 after 770 steps, step: 0.43305E-02 mylbfgs> Energy and RMS force= -1036.100072 0.2395576234E-02 after 771 steps, step: 0.25960E-02 mylbfgs> Energy and RMS force= -1036.100082 0.4715821396E-02 after 772 steps, step: 0.53707E-02 mylbfgs> Energy and RMS force= -1036.100095 0.2030127900E-02 after 773 steps, step: 0.46651E-02 mylbfgs> Energy and RMS force= -1036.100102 0.1859517871E-02 after 774 steps, step: 0.41402E-02 mylbfgs> Energy and RMS force= -1036.100110 0.2245708943E-02 after 775 steps, step: 0.56778E-02 mylbfgs> Energy and RMS force= -1036.100116 0.5262341461E-02 after 776 steps, step: 0.72629E-02 mylbfgs> Energy and RMS force= -1036.100129 0.2224016493E-02 after 777 steps, step: 0.19469E-02 mylbfgs> Energy and RMS force= -1036.100137 0.1828560296E-02 after 778 steps, step: 0.37615E-02 mylbfgs> Energy and RMS force= -1036.100145 0.2163898224E-02 after 779 steps, step: 0.44806E-02 mylbfgs> Energy and RMS force= -1036.100158 0.2374560065E-02 after 780 steps, step: 0.38993E-02 mylbfgs> Energy and RMS force= -1036.100148 0.8212247110E-02 after 781 steps, step: 0.67496E-02 mylbfgs> Energy and RMS force= -1036.100173 0.1669248884E-02 after 782 steps, step: 0.33082E-02 mylbfgs> Energy and RMS force= -1036.100177 0.1459842906E-02 after 783 steps, step: 0.22213E-02 mylbfgs> Energy and RMS force= -1036.100187 0.2042298411E-02 after 784 steps, step: 0.49201E-02 mylbfgs> Energy and RMS force= -1036.100195 0.3731506181E-02 after 785 steps, step: 0.50480E-02 mylbfgs> Energy and RMS force= -1036.100205 0.2131639768E-02 after 786 steps, step: 0.34818E-02 mylbfgs> Energy and RMS force= -1036.100215 0.1828109485E-02 after 787 steps, step: 0.37211E-02 mylbfgs> Energy and RMS force= -1036.100225 0.2808639726E-02 after 788 steps, step: 0.40271E-02 mylbfgs> Energy and RMS force= -1036.100235 0.3307988363E-02 after 789 steps, step: 0.36975E-02 mylbfgs> Energy and RMS force= -1036.100245 0.2107138426E-02 after 790 steps, step: 0.11252E-02 mylbfgs> Energy and RMS force= -1036.100256 0.2059085437E-02 after 791 steps, step: 0.45557E-02 mylbfgs> Energy and RMS force= -1036.100264 0.2712423295E-02 after 792 steps, step: 0.31231E-02 mylbfgs> Energy and RMS force= -1036.100274 0.2503888203E-02 after 793 steps, step: 0.42951E-02 mylbfgs> Energy and RMS force= -1036.100284 0.3123538222E-02 after 794 steps, step: 0.50037E-02 mylbfgs> Energy and RMS force= -1036.100292 0.1974466003E-02 after 795 steps, step: 0.25464E-02 mylbfgs> Energy and RMS force= -1036.100299 0.2068351920E-02 after 796 steps, step: 0.26506E-02 mylbfgs> Energy and RMS force= -1036.100309 0.2506038893E-02 after 797 steps, step: 0.22598E-02 mylbfgs> Energy and RMS force= -1036.100315 0.4596098746E-02 after 798 steps, step: 0.41082E-02 mylbfgs> Energy and RMS force= -1036.100325 0.1887853404E-02 after 799 steps, step: 0.10729E-02 mylbfgs> Energy and RMS force= -1036.100330 0.1695577425E-02 after 800 steps, step: 0.24479E-02 mylbfgs> Energy and RMS force= -1036.100337 0.2147301189E-02 after 801 steps, step: 0.31672E-02 mylbfgs> Energy and RMS force= -1036.100349 0.2569907296E-02 after 802 steps, step: 0.41480E-02 mylbfgs> Energy and RMS force= -1036.100352 0.5487404329E-02 after 803 steps, step: 0.87189E-02 mylbfgs> Energy and RMS force= -1036.100366 0.1725932949E-02 after 804 steps, step: 0.23015E-02 mylbfgs> Energy and RMS force= -1036.100371 0.1687502847E-02 after 805 steps, step: 0.15662E-02 mylbfgs> Energy and RMS force= -1036.100380 0.2320292202E-02 after 806 steps, step: 0.17879E-02 mylbfgs> Energy and RMS force= -1036.100389 0.4471953120E-02 after 807 steps, step: 0.28508E-02 mylbfgs> Energy and RMS force= -1036.100401 0.2421115452E-02 after 808 steps, step: 0.33917E-02 mylbfgs> Energy and RMS force= -1036.100413 0.2048778701E-02 after 809 steps, step: 0.50257E-02 mylbfgs> Energy and RMS force= -1036.100424 0.2651428830E-02 after 810 steps, step: 0.48579E-02 mylbfgs> Energy and RMS force= -1036.100438 0.4352034552E-02 after 811 steps, step: 0.71145E-02 mylbfgs> Energy and RMS force= -1036.100454 0.2679346456E-02 after 812 steps, step: 0.47722E-02 mylbfgs> Energy and RMS force= -1036.100467 0.2181526677E-02 after 813 steps, step: 0.20535E-02 mylbfgs> Energy and RMS force= -1036.100484 0.3270496303E-02 after 814 steps, step: 0.35357E-02 mylbfgs> Energy and RMS force= -1036.100495 0.4136956151E-02 after 815 steps, step: 0.33579E-02 mylbfgs> Energy and RMS force= -1036.100506 0.2653317076E-02 after 816 steps, step: 0.27909E-02 mylbfgs> Energy and RMS force= -1036.100522 0.2409373932E-02 after 817 steps, step: 0.63235E-02 mylbfgs> Energy and RMS force= -1036.100531 0.2948110995E-02 after 818 steps, step: 0.32864E-02 mylbfgs> Energy and RMS force= -1036.100550 0.3163866124E-02 after 819 steps, step: 0.77315E-02 mylbfgs> Energy and RMS force= -1036.100555 0.7045624260E-02 after 820 steps, step: 0.69097E-02 mylbfgs> Energy and RMS force= -1036.100574 0.2497268416E-02 after 821 steps, step: 0.21417E-02 mylbfgs> Energy and RMS force= -1036.100582 0.1893139502E-02 after 822 steps, step: 0.10263E-02 mylbfgs> Energy and RMS force= -1036.100592 0.2661399393E-02 after 823 steps, step: 0.20884E-02 mylbfgs> Energy and RMS force= -1036.100609 0.3108371118E-02 after 824 steps, step: 0.46293E-02 mylbfgs> Energy and RMS force= -1036.100608 0.9566626733E-02 after 825 steps, step: 0.10372E-01 mylbfgs> Energy and RMS force= -1036.100642 0.2723287204E-02 after 826 steps, step: 0.30150E-02 mylbfgs> Energy and RMS force= -1036.100652 0.1944832935E-02 after 827 steps, step: 0.35004E-02 mylbfgs> Energy and RMS force= -1036.100667 0.2786507084E-02 after 828 steps, step: 0.55640E-02 mylbfgs> Energy and RMS force= -1036.100685 0.2954019576E-02 after 829 steps, step: 0.66641E-02 mylbfgs> Energy and RMS force= -1036.100674 0.1155419826E-01 after 830 steps, step: 0.12798E-01 mylbfgs> Energy and RMS force= -1036.100720 0.2555375259E-02 after 831 steps, step: 0.14453E-02 mylbfgs> Energy and RMS force= -1036.100728 0.1786188131E-02 after 832 steps, step: 0.54177E-03 mylbfgs> Energy and RMS force= -1036.100743 0.2520169740E-02 after 833 steps, step: 0.24696E-02 mylbfgs> Energy and RMS force= -1036.100760 0.3442610797E-02 after 834 steps, step: 0.62959E-02 mylbfgs> Energy and RMS force= -1036.100782 0.4376139598E-02 after 835 steps, step: 0.12562E-01 mylbfgs> Energy and RMS force= -1036.100803 0.3109848611E-02 after 836 steps, step: 0.48775E-02 mylbfgs> Energy and RMS force= -1036.100818 0.2972802679E-02 after 837 steps, step: 0.42619E-02 mylbfgs> Energy and RMS force= -1036.100838 0.3318417736E-02 after 838 steps, step: 0.36202E-02 mylbfgs> Energy and RMS force= -1036.100849 0.6498990363E-02 after 839 steps, step: 0.79135E-02 mylbfgs> Energy and RMS force= -1036.100871 0.2638025342E-02 after 840 steps, step: 0.33717E-02 mylbfgs> Energy and RMS force= -1036.100884 0.2487878878E-02 after 841 steps, step: 0.17088E-02 mylbfgs> Energy and RMS force= -1036.100899 0.3149374898E-02 after 842 steps, step: 0.48989E-02 mylbfgs> Energy and RMS force= -1036.100929 0.4002600503E-02 after 843 steps, step: 0.88707E-02 mylbfgs> Energy and RMS force= -1036.100921 0.1040067294E-01 after 844 steps, step: 0.19560E-01 mylbfgs> Energy and RMS force= -1036.100968 0.2544846535E-02 after 845 steps, step: 0.37389E-02 mylbfgs> Energy and RMS force= -1036.100977 0.2224622421E-02 after 846 steps, step: 0.12191E-02 mylbfgs> Energy and RMS force= -1036.100998 0.3142928928E-02 after 847 steps, step: 0.48265E-02 mylbfgs> Energy and RMS force= -1036.101022 0.4369881648E-02 after 848 steps, step: 0.62093E-02 mylbfgs> Energy and RMS force= -1036.101043 0.5268258876E-02 after 849 steps, step: 0.13832E-01 mylbfgs> Energy and RMS force= -1036.101065 0.2562921815E-02 after 850 steps, step: 0.55111E-02 mylbfgs> Energy and RMS force= -1036.101082 0.3034127869E-02 after 851 steps, step: 0.26907E-02 mylbfgs> Energy and RMS force= -1036.101100 0.3558483073E-02 after 852 steps, step: 0.54563E-02 mylbfgs> Energy and RMS force= -1036.101120 0.8260189875E-02 after 853 steps, step: 0.13727E-01 mylbfgs> Energy and RMS force= -1036.101154 0.3082249184E-02 after 854 steps, step: 0.45615E-02 mylbfgs> Energy and RMS force= -1036.101169 0.2436239019E-02 after 855 steps, step: 0.40694E-02 mylbfgs> Energy and RMS force= -1036.101188 0.3172877121E-02 after 856 steps, step: 0.53363E-02 mylbfgs> Energy and RMS force= -1036.101210 0.4252649010E-02 after 857 steps, step: 0.86477E-02 mylbfgs> Energy and RMS force= -1036.101234 0.4009040900E-02 after 858 steps, step: 0.14828E-01 mylbfgs> Energy and RMS force= -1036.101252 0.2426382903E-02 after 859 steps, step: 0.30466E-02 mylbfgs> Energy and RMS force= -1036.101267 0.2760805676E-02 after 860 steps, step: 0.20689E-02 mylbfgs> Energy and RMS force= -1036.101280 0.3141035120E-02 after 861 steps, step: 0.29241E-02 mylbfgs> Energy and RMS force= -1036.101296 0.3696742004E-02 after 862 steps, step: 0.59449E-02 mylbfgs> Energy and RMS force= -1036.101309 0.2430039235E-02 after 863 steps, step: 0.53965E-02 mylbfgs> Energy and RMS force= -1036.101318 0.2556915854E-02 after 864 steps, step: 0.49225E-02 mylbfgs> Energy and RMS force= -1036.101334 0.3114908933E-02 after 865 steps, step: 0.61889E-02 mylbfgs> Energy and RMS force= -1036.101340 0.7533332297E-02 after 866 steps, step: 0.10867E-01 mylbfgs> Energy and RMS force= -1036.101364 0.2610026092E-02 after 867 steps, step: 0.18225E-02 mylbfgs> Energy and RMS force= -1036.101374 0.1913739331E-02 after 868 steps, step: 0.27745E-02 mylbfgs> Energy and RMS force= -1036.101384 0.2437211010E-02 after 869 steps, step: 0.27298E-02 mylbfgs> Energy and RMS force= -1036.101399 0.2673405628E-02 after 870 steps, step: 0.37462E-02 mylbfgs> Energy and RMS force= -1036.101389 0.9290046145E-02 after 871 steps, step: 0.10793E-01 mylbfgs> Energy and RMS force= -1036.101423 0.2074131478E-02 after 872 steps, step: 0.12286E-02 mylbfgs> Energy and RMS force= -1036.101428 0.1774770955E-02 after 873 steps, step: 0.17535E-02 mylbfgs> Energy and RMS force= -1036.101443 0.2643855305E-02 after 874 steps, step: 0.63875E-02 mylbfgs> Energy and RMS force= -1036.101461 0.3605836123E-02 after 875 steps, step: 0.62831E-02 mylbfgs> Energy and RMS force= -1036.101475 0.5635327430E-02 after 876 steps, step: 0.13466E-01 mylbfgs> Energy and RMS force= -1036.101496 0.2149694146E-02 after 877 steps, step: 0.39115E-02 mylbfgs> Energy and RMS force= -1036.101505 0.2120494846E-02 after 878 steps, step: 0.44943E-02 mylbfgs> Energy and RMS force= -1036.101514 0.2465350262E-02 after 879 steps, step: 0.29577E-02 mylbfgs> Energy and RMS force= -1036.101525 0.5995379989E-02 after 880 steps, step: 0.57113E-02 mylbfgs> Energy and RMS force= -1036.101543 0.2505967033E-02 after 881 steps, step: 0.34008E-02 mylbfgs> Energy and RMS force= -1036.101554 0.2138275291E-02 after 882 steps, step: 0.58746E-02 mylbfgs> Energy and RMS force= -1036.101567 0.2701182370E-02 after 883 steps, step: 0.72085E-02 mylbfgs> Energy and RMS force= -1036.101587 0.3286246917E-02 after 884 steps, step: 0.86693E-02 mylbfgs> Energy and RMS force= -1036.101590 0.8602103182E-02 after 885 steps, step: 0.19622E-01 mylbfgs> Energy and RMS force= -1036.101626 0.2392663184E-02 after 886 steps, step: 0.59587E-02 mylbfgs> Energy and RMS force= -1036.101635 0.2230286671E-02 after 887 steps, step: 0.33167E-02 mylbfgs> Energy and RMS force= -1036.101652 0.2834004328E-02 after 888 steps, step: 0.39163E-02 mylbfgs> Energy and RMS force= -1036.101667 0.6096277542E-02 after 889 steps, step: 0.68517E-02 mylbfgs> Energy and RMS force= -1036.101689 0.2726411053E-02 after 890 steps, step: 0.70796E-02 mylbfgs> Energy and RMS force= -1036.101704 0.2208579346E-02 after 891 steps, step: 0.70983E-02 mylbfgs> Energy and RMS force= -1036.101718 0.2830953798E-02 after 892 steps, step: 0.95751E-02 mylbfgs> Energy and RMS force= -1036.101735 0.5372749521E-02 after 893 steps, step: 0.10660E-01 mylbfgs> Energy and RMS force= -1036.101757 0.3051384171E-02 after 894 steps, step: 0.54635E-02 mylbfgs> Energy and RMS force= -1036.101778 0.2529860091E-02 after 895 steps, step: 0.36140E-02 mylbfgs> Energy and RMS force= -1036.101799 0.3308561154E-02 after 896 steps, step: 0.45871E-02 mylbfgs> Energy and RMS force= -1036.101813 0.6709316405E-02 after 897 steps, step: 0.76542E-02 mylbfgs> Energy and RMS force= -1036.101838 0.3085835138E-02 after 898 steps, step: 0.37394E-02 mylbfgs> Energy and RMS force= -1036.101854 0.2428285559E-02 after 899 steps, step: 0.40277E-02 mylbfgs> Energy and RMS force= -1036.101868 0.2868801941E-02 after 900 steps, step: 0.80359E-02 mylbfgs> Energy and RMS force= -1036.101890 0.3847977386E-02 after 901 steps, step: 0.77833E-02 mylbfgs> Energy and RMS force= -1036.101908 0.5217174281E-02 after 902 steps, step: 0.15154E-01 mylbfgs> Energy and RMS force= -1036.101929 0.2390825166E-02 after 903 steps, step: 0.20060E-02 mylbfgs> Energy and RMS force= -1036.101943 0.2693218261E-02 after 904 steps, step: 0.41704E-02 mylbfgs> Energy and RMS force= -1036.101959 0.3120602966E-02 after 905 steps, step: 0.37033E-02 mylbfgs> Energy and RMS force= -1036.101968 0.8409565895E-02 after 906 steps, step: 0.99869E-02 mylbfgs> Energy and RMS force= -1036.101998 0.2641953223E-02 after 907 steps, step: 0.25139E-02 mylbfgs> Energy and RMS force= -1036.102009 0.2148267449E-02 after 908 steps, step: 0.56993E-02 mylbfgs> Energy and RMS force= -1036.102024 0.2825753993E-02 after 909 steps, step: 0.55718E-02 mylbfgs> Energy and RMS force= -1036.102046 0.3625778373E-02 after 910 steps, step: 0.93604E-02 mylbfgs> Energy and RMS force= -1036.102057 0.6860852436E-02 after 911 steps, step: 0.15709E-01 mylbfgs> Energy and RMS force= -1036.102084 0.2381564403E-02 after 912 steps, step: 0.66362E-02 mylbfgs> Energy and RMS force= -1036.102094 0.2385081746E-02 after 913 steps, step: 0.73527E-03 mylbfgs> Energy and RMS force= -1036.102110 0.3050897203E-02 after 914 steps, step: 0.13860E-02 mylbfgs> Energy and RMS force= -1036.102135 0.5294781482E-02 after 915 steps, step: 0.96703E-02 mylbfgs> Energy and RMS force= -1036.102162 0.3725992037E-02 after 916 steps, step: 0.15046E-01 mylbfgs> Energy and RMS force= -1036.102181 0.2442862016E-02 after 917 steps, step: 0.36258E-02 mylbfgs> Energy and RMS force= -1036.102202 0.3255041991E-02 after 918 steps, step: 0.73219E-02 mylbfgs> Energy and RMS force= -1036.102215 0.4237962654E-02 after 919 steps, step: 0.30926E-02 mylbfgs> Energy and RMS force= -1036.102230 0.3046790365E-02 after 920 steps, step: 0.25758E-02 mylbfgs> Energy and RMS force= -1036.102254 0.2956571181E-02 after 921 steps, step: 0.69429E-02 mylbfgs> Energy and RMS force= -1036.102264 0.3735024759E-02 after 922 steps, step: 0.18893E-02 mylbfgs> Energy and RMS force= -1036.102275 0.3025929996E-02 after 923 steps, step: 0.19075E-02 mylbfgs> Energy and RMS force= -1036.102305 0.3252450279E-02 after 924 steps, step: 0.12685E-01 mylbfgs> Energy and RMS force= -1036.102311 0.5805772192E-02 after 925 steps, step: 0.60005E-02 mylbfgs> Energy and RMS force= -1036.102324 0.2860373518E-02 after 926 steps, step: 0.47580E-02 mylbfgs> Energy and RMS force= -1036.102337 0.2064500674E-02 after 927 steps, step: 0.22236E-02 mylbfgs> Energy and RMS force= -1036.102352 0.2789808994E-02 after 928 steps, step: 0.31695E-02 mylbfgs> Energy and RMS force= -1036.102371 0.2994134215E-02 after 929 steps, step: 0.73391E-02 mylbfgs> Energy and RMS force= -1036.102365 0.1093375086E-01 after 930 steps, step: 0.79730E-02 mylbfgs> Energy and RMS force= -1036.102414 0.2801068814E-02 after 931 steps, step: 0.10936E-01 mylbfgs> Energy and RMS force= -1036.102426 0.1859507090E-02 after 932 steps, step: 0.31035E-02 mylbfgs> Energy and RMS force= -1036.102444 0.2539698916E-02 after 933 steps, step: 0.29844E-02 mylbfgs> Energy and RMS force= -1036.102458 0.4728701545E-02 after 934 steps, step: 0.65517E-02 mylbfgs> Energy and RMS force= -1036.102475 0.2441375299E-02 after 935 steps, step: 0.23316E-02 mylbfgs> Energy and RMS force= -1036.102489 0.1879896484E-02 after 936 steps, step: 0.25035E-02 mylbfgs> Energy and RMS force= -1036.102501 0.2745110151E-02 after 937 steps, step: 0.28336E-02 mylbfgs> Energy and RMS force= -1036.102512 0.3607278023E-02 after 938 steps, step: 0.44329E-02 mylbfgs> Energy and RMS force= -1036.102525 0.2145578080E-02 after 939 steps, step: 0.16718E-02 mylbfgs> Energy and RMS force= -1036.102538 0.2230408182E-02 after 940 steps, step: 0.53918E-02 mylbfgs> Energy and RMS force= -1036.102549 0.3001592812E-02 after 941 steps, step: 0.22968E-02 mylbfgs> Energy and RMS force= -1036.102566 0.2904910620E-02 after 942 steps, step: 0.42078E-02 mylbfgs> Energy and RMS force= -1036.102585 0.3801033774E-02 after 943 steps, step: 0.75446E-02 mylbfgs> Energy and RMS force= -1036.102607 0.2849602907E-02 after 944 steps, step: 0.46806E-02 mylbfgs> Energy and RMS force= -1036.102626 0.3014646442E-02 after 945 steps, step: 0.28729E-02 mylbfgs> Energy and RMS force= -1036.102643 0.4289092275E-02 after 946 steps, step: 0.70496E-02 mylbfgs> Energy and RMS force= -1036.102661 0.2548704111E-02 after 947 steps, step: 0.53314E-02 mylbfgs> Energy and RMS force= -1036.102676 0.2454318770E-02 after 948 steps, step: 0.19420E-02 mylbfgs> Energy and RMS force= -1036.102690 0.3106871076E-02 after 949 steps, step: 0.54278E-02 mylbfgs> Energy and RMS force= -1036.102703 0.3613636064E-02 after 950 steps, step: 0.92603E-02 mylbfgs> Energy and RMS force= -1036.102715 0.2098227020E-02 after 951 steps, step: 0.30715E-02 mylbfgs> Energy and RMS force= -1036.102725 0.2154761741E-02 after 952 steps, step: 0.14462E-02 mylbfgs> Energy and RMS force= -1036.102735 0.2650238677E-02 after 953 steps, step: 0.25488E-02 mylbfgs> Energy and RMS force= -1036.102750 0.4040258882E-02 after 954 steps, step: 0.38473E-02 mylbfgs> Energy and RMS force= -1036.102764 0.2421412669E-02 after 955 steps, step: 0.51805E-02 mylbfgs> Energy and RMS force= -1036.102772 0.2045363749E-02 after 956 steps, step: 0.30779E-02 mylbfgs> Energy and RMS force= -1036.102783 0.2416446099E-02 after 957 steps, step: 0.16841E-02 mylbfgs> Energy and RMS force= -1036.102796 0.4157485608E-02 after 958 steps, step: 0.42161E-02 mylbfgs> Energy and RMS force= -1036.102811 0.2610631788E-02 after 959 steps, step: 0.34558E-02 mylbfgs> Energy and RMS force= -1036.102826 0.2209572914E-02 after 960 steps, step: 0.22928E-02 mylbfgs> Energy and RMS force= -1036.102839 0.2805413612E-02 after 961 steps, step: 0.41664E-02 mylbfgs> Energy and RMS force= -1036.102856 0.3763692273E-02 after 962 steps, step: 0.83535E-02 mylbfgs> Energy and RMS force= -1036.102874 0.2808977192E-02 after 963 steps, step: 0.22563E-02 mylbfgs> Energy and RMS force= -1036.102891 0.2552867373E-02 after 964 steps, step: 0.34711E-02 mylbfgs> Energy and RMS force= -1036.102905 0.3226934980E-02 after 965 steps, step: 0.47454E-02 mylbfgs> Energy and RMS force= -1036.102917 0.2464540077E-02 after 966 steps, step: 0.32079E-02 mylbfgs> Energy and RMS force= -1036.102925 0.1980939458E-02 after 967 steps, step: 0.17456E-02 mylbfgs> Energy and RMS force= -1036.102936 0.2369456650E-02 after 968 steps, step: 0.37957E-02 mylbfgs> Energy and RMS force= -1036.102947 0.3233102373E-02 after 969 steps, step: 0.24597E-02 mylbfgs> Energy and RMS force= -1036.102960 0.2478785195E-02 after 970 steps, step: 0.27983E-02 mylbfgs> Energy and RMS force= -1036.102975 0.2733142709E-02 after 971 steps, step: 0.53642E-02 mylbfgs> Energy and RMS force= -1036.102987 0.3020331113E-02 after 972 steps, step: 0.24840E-02 mylbfgs> Energy and RMS force= -1036.102999 0.2541554686E-02 after 973 steps, step: 0.20713E-02 mylbfgs> Energy and RMS force= -1036.103015 0.2938889608E-02 after 974 steps, step: 0.47312E-02 mylbfgs> Energy and RMS force= -1036.103025 0.3040394520E-02 after 975 steps, step: 0.40941E-02 mylbfgs> Energy and RMS force= -1036.103034 0.2411414662E-02 after 976 steps, step: 0.91778E-03 mylbfgs> Energy and RMS force= -1036.103053 0.2489316743E-02 after 977 steps, step: 0.68729E-02 mylbfgs> Energy and RMS force= -1036.103060 0.4517799999E-02 after 978 steps, step: 0.64287E-02 mylbfgs> Energy and RMS force= -1036.103071 0.2599667928E-02 after 979 steps, step: 0.21428E-02 mylbfgs> Energy and RMS force= -1036.103086 0.2212857502E-02 after 980 steps, step: 0.25752E-02 mylbfgs> Energy and RMS force= -1036.103097 0.2614964676E-02 after 981 steps, step: 0.24669E-02 mylbfgs> Energy and RMS force= -1036.103117 0.3623700966E-02 after 982 steps, step: 0.61159E-02 mylbfgs> Energy and RMS force= -1036.103122 0.5561387796E-02 after 983 steps, step: 0.10607E-01 mylbfgs> Energy and RMS force= -1036.103140 0.1885485224E-02 after 984 steps, step: 0.29619E-02 mylbfgs> Energy and RMS force= -1036.103147 0.1923030108E-02 after 985 steps, step: 0.92183E-03 mylbfgs> Energy and RMS force= -1036.103160 0.2733863978E-02 after 986 steps, step: 0.23449E-02 mylbfgs> Energy and RMS force= -1036.103179 0.3396115189E-02 after 987 steps, step: 0.50308E-02 mylbfgs> Energy and RMS force= -1036.103177 0.7677199873E-02 after 988 steps, step: 0.11208E-01 mylbfgs> Energy and RMS force= -1036.103205 0.2028640248E-02 after 989 steps, step: 0.22796E-02 mylbfgs> Energy and RMS force= -1036.103212 0.1847705077E-02 after 990 steps, step: 0.10055E-02 mylbfgs> Energy and RMS force= -1036.103226 0.2763128130E-02 after 991 steps, step: 0.32534E-02 mylbfgs> Energy and RMS force= -1036.103243 0.3484863107E-02 after 992 steps, step: 0.48415E-02 mylbfgs> Energy and RMS force= -1036.103246 0.6852511634E-02 after 993 steps, step: 0.11941E-01 mylbfgs> Energy and RMS force= -1036.103269 0.1941765406E-02 after 994 steps, step: 0.28155E-02 mylbfgs> Energy and RMS force= -1036.103275 0.1675668618E-02 after 995 steps, step: 0.10330E-02 mylbfgs> Energy and RMS force= -1036.103284 0.2303319707E-02 after 996 steps, step: 0.18451E-02 mylbfgs> Energy and RMS force= -1036.103297 0.2880580990E-02 after 997 steps, step: 0.34877E-02 mylbfgs> Energy and RMS force= -1036.103297 0.7798914520E-02 after 998 steps, step: 0.86799E-02 mylbfgs> Energy and RMS force= -1036.103322 0.2277883817E-02 after 999 steps, step: 0.13014E-02 mylbfgs> Energy and RMS force= -1036.103329 0.1689446714E-02 after 1000 steps, step: 0.14404E-02 mylbfgs> Energy and RMS force= -1036.103339 0.2335161726E-02 after 1001 steps, step: 0.31057E-02 mylbfgs> Energy and RMS force= -1036.103352 0.2757515964E-02 after 1002 steps, step: 0.35897E-02 mylbfgs> Energy and RMS force= -1036.103358 0.7532776622E-02 after 1003 steps, step: 0.98934E-02 mylbfgs> Energy and RMS force= -1036.103383 0.2314294174E-02 after 1004 steps, step: 0.16913E-02 mylbfgs> Energy and RMS force= -1036.103391 0.1742047623E-02 after 1005 steps, step: 0.21758E-02 mylbfgs> Energy and RMS force= -1036.103403 0.2405445076E-02 after 1006 steps, step: 0.40341E-02 mylbfgs> Energy and RMS force= -1036.103417 0.2857689788E-02 after 1007 steps, step: 0.47820E-02 mylbfgs> Energy and RMS force= -1036.103414 0.8632778180E-02 after 1008 steps, step: 0.11953E-01 mylbfgs> Energy and RMS force= -1036.103446 0.2098524579E-02 after 1009 steps, step: 0.33287E-02 mylbfgs> Energy and RMS force= -1036.103453 0.1701669740E-02 after 1010 steps, step: 0.26811E-02 mylbfgs> Energy and RMS force= -1036.103461 0.3472593345E-02 after 1011 steps, step: 0.49881E-02 mylbfgs> Energy and RMS force= -1036.103468 0.3364610806E-02 after 1012 steps, step: 0.39285E-02 mylbfgs> Energy and RMS force= -1036.103475 0.2536775359E-02 after 1013 steps, step: 0.99225E-03 mylbfgs> Energy and RMS force= -1036.103492 0.2242251238E-02 after 1014 steps, step: 0.45554E-02 mylbfgs> Energy and RMS force= -1036.103501 0.2787415869E-02 after 1015 steps, step: 0.30804E-02 mylbfgs> Energy and RMS force= -1036.103519 0.3202702419E-02 after 1016 steps, step: 0.90812E-02 mylbfgs> Energy and RMS force= -1036.103530 0.4494688783E-02 after 1017 steps, step: 0.82567E-02 mylbfgs> Energy and RMS force= -1036.103541 0.2323916112E-02 after 1018 steps, step: 0.11202E-02 mylbfgs> Energy and RMS force= -1036.103548 0.1976502325E-02 after 1019 steps, step: 0.16877E-02 mylbfgs> Energy and RMS force= -1036.103554 0.2629134325E-02 after 1020 steps, step: 0.17461E-02 mylbfgs> Energy and RMS force= -1036.103564 0.2580166788E-02 after 1021 steps, step: 0.33835E-02 mylbfgs> Energy and RMS force= -1036.103575 0.3615064664E-02 after 1022 steps, step: 0.36309E-02 mylbfgs> Energy and RMS force= -1036.103586 0.2876604787E-02 after 1023 steps, step: 0.39156E-02 mylbfgs> Energy and RMS force= -1036.103596 0.2781494838E-02 after 1024 steps, step: 0.44089E-02 mylbfgs> Energy and RMS force= -1036.103603 0.2327032043E-02 after 1025 steps, step: 0.32427E-02 mylbfgs> Energy and RMS force= -1036.103612 0.2962322983E-02 after 1026 steps, step: 0.41986E-02 mylbfgs> Energy and RMS force= -1036.103618 0.3843660831E-02 after 1027 steps, step: 0.33083E-02 mylbfgs> Energy and RMS force= -1036.103624 0.2413238124E-02 after 1028 steps, step: 0.19126E-02 mylbfgs> Energy and RMS force= -1036.103633 0.2067018372E-02 after 1029 steps, step: 0.41415E-02 mylbfgs> Energy and RMS force= -1036.103639 0.1985313110E-02 after 1030 steps, step: 0.17456E-02 mylbfgs> Energy and RMS force= -1036.103651 0.2509261328E-02 after 1031 steps, step: 0.32284E-02 mylbfgs> Energy and RMS force= -1036.103648 0.8090914651E-02 after 1032 steps, step: 0.68488E-02 mylbfgs> Energy and RMS force= -1036.103665 0.2044642320E-02 after 1033 steps, step: 0.14032E-02 mylbfgs> Energy and RMS force= -1036.103669 0.1742816605E-02 after 1034 steps, step: 0.16230E-02 mylbfgs> Energy and RMS force= -1036.103676 0.2181307054E-02 after 1035 steps, step: 0.34632E-02 mylbfgs> Energy and RMS force= -1036.103685 0.3412015780E-02 after 1036 steps, step: 0.32656E-02 mylbfgs> Energy and RMS force= -1036.103695 0.2305252933E-02 after 1037 steps, step: 0.46172E-02 mylbfgs> Energy and RMS force= -1036.103702 0.1858736259E-02 after 1038 steps, step: 0.23136E-02 mylbfgs> Energy and RMS force= -1036.103708 0.3134949931E-02 after 1039 steps, step: 0.34526E-02 mylbfgs> Energy and RMS force= -1036.103713 0.2588795312E-02 after 1040 steps, step: 0.12665E-02 mylbfgs> Energy and RMS force= -1036.103718 0.2225310426E-02 after 1041 steps, step: 0.11676E-02 mylbfgs> Energy and RMS force= -1036.103728 0.2633952534E-02 after 1042 steps, step: 0.39197E-02 mylbfgs> Energy and RMS force= -1036.103732 0.4304473806E-02 after 1043 steps, step: 0.34864E-02 mylbfgs> Energy and RMS force= -1036.103737 0.2377686980E-02 after 1044 steps, step: 0.92648E-03 mylbfgs> Energy and RMS force= -1036.103744 0.1948044413E-02 after 1045 steps, step: 0.18255E-02 mylbfgs> Energy and RMS force= -1036.103749 0.2280922504E-02 after 1046 steps, step: 0.19045E-02 mylbfgs> Energy and RMS force= -1036.103759 0.2361030606E-02 after 1047 steps, step: 0.27112E-02 mylbfgs> Energy and RMS force= -1036.103745 0.1111796396E-01 after 1048 steps, step: 0.68169E-02 mylbfgs> Energy and RMS force= -1036.103773 0.1715363992E-02 after 1049 steps, step: 0.24024E-02 mylbfgs> Energy and RMS force= -1036.103775 0.1439355230E-02 after 1050 steps, step: 0.36818E-03 mylbfgs> Energy and RMS force= -1036.103782 0.1809695882E-02 after 1051 steps, step: 0.14385E-02 mylbfgs> Energy and RMS force= -1036.103788 0.4081632197E-02 after 1052 steps, step: 0.27988E-02 mylbfgs> Energy and RMS force= -1036.103796 0.2054144395E-02 after 1053 steps, step: 0.34722E-02 mylbfgs> Energy and RMS force= -1036.103802 0.1613020758E-02 after 1054 steps, step: 0.28916E-02 mylbfgs> Energy and RMS force= -1036.103808 0.1919566548E-02 after 1055 steps, step: 0.33386E-02 mylbfgs> Energy and RMS force= -1036.103811 0.4512827681E-02 after 1056 steps, step: 0.44273E-02 mylbfgs> Energy and RMS force= -1036.103818 0.1839325096E-02 after 1057 steps, step: 0.83659E-03 mylbfgs> Energy and RMS force= -1036.103822 0.1503413966E-02 after 1058 steps, step: 0.60104E-03 mylbfgs> Energy and RMS force= -1036.103826 0.1839544936E-02 after 1059 steps, step: 0.10260E-02 mylbfgs> Energy and RMS force= -1036.103834 0.1926473495E-02 after 1060 steps, step: 0.24899E-02 mylbfgs> Energy and RMS force= -1036.103836 0.6424268508E-02 after 1061 steps, step: 0.53537E-02 mylbfgs> Energy and RMS force= -1036.103848 0.1684990763E-02 after 1062 steps, step: 0.13815E-02 mylbfgs> Energy and RMS force= -1036.103852 0.1221160148E-02 after 1063 steps, step: 0.16159E-02 mylbfgs> Energy and RMS force= -1036.103857 0.1608343703E-02 after 1064 steps, step: 0.22725E-02 mylbfgs> Energy and RMS force= -1036.103859 0.4661520628E-02 after 1065 steps, step: 0.25195E-02 mylbfgs> Energy and RMS force= -1036.103865 0.1931049128E-02 after 1066 steps, step: 0.12329E-02 mylbfgs> Energy and RMS force= -1036.103868 0.1321809657E-02 after 1067 steps, step: 0.67379E-03 mylbfgs> Energy and RMS force= -1036.103872 0.1733511358E-02 after 1068 steps, step: 0.11449E-02 mylbfgs> Energy and RMS force= -1036.103879 0.2073180050E-02 after 1069 steps, step: 0.16583E-02 mylbfgs> Energy and RMS force= -1036.103880 0.6256523035E-02 after 1070 steps, step: 0.48358E-02 mylbfgs> Energy and RMS force= -1036.103892 0.1715723262E-02 after 1071 steps, step: 0.19020E-02 mylbfgs> Energy and RMS force= -1036.103896 0.1516398049E-02 after 1072 steps, step: 0.77663E-03 mylbfgs> Energy and RMS force= -1036.103902 0.1835824576E-02 after 1073 steps, step: 0.15354E-02 mylbfgs> Energy and RMS force= -1036.103904 0.5044290180E-02 after 1074 steps, step: 0.23113E-02 mylbfgs> Energy and RMS force= -1036.103911 0.1804529395E-02 after 1075 steps, step: 0.95610E-03 mylbfgs> Energy and RMS force= -1036.103913 0.1249017867E-02 after 1076 steps, step: 0.12683E-02 mylbfgs> Energy and RMS force= -1036.103917 0.1694164105E-02 after 1077 steps, step: 0.10696E-02 mylbfgs> Energy and RMS force= -1036.103922 0.2088908800E-02 after 1078 steps, step: 0.20898E-02 mylbfgs> Energy and RMS force= -1036.103919 0.7689250626E-02 after 1079 steps, step: 0.43753E-02 mylbfgs> Energy and RMS force= -1036.103932 0.1724602900E-02 after 1080 steps, step: 0.14152E-02 mylbfgs> Energy and RMS force= -1036.103935 0.1271123202E-02 after 1081 steps, step: 0.90948E-03 mylbfgs> Energy and RMS force= -1036.103939 0.1551647921E-02 after 1082 steps, step: 0.77543E-03 mylbfgs> Energy and RMS force= -1036.103944 0.1938833931E-02 after 1083 steps, step: 0.21543E-02 mylbfgs> Energy and RMS force= -1036.103947 0.5277659599E-02 after 1084 steps, step: 0.50403E-02 mylbfgs> Energy and RMS force= -1036.103956 0.1768438687E-02 after 1085 steps, step: 0.16633E-02 mylbfgs> Energy and RMS force= -1036.103959 0.1450426802E-02 after 1086 steps, step: 0.11132E-02 mylbfgs> Energy and RMS force= -1036.103963 0.1837154235E-02 after 1087 steps, step: 0.12578E-02 mylbfgs> Energy and RMS force= -1036.103968 0.3623993192E-02 after 1088 steps, step: 0.21929E-02 mylbfgs> Energy and RMS force= -1036.103973 0.2014027271E-02 after 1089 steps, step: 0.30764E-02 mylbfgs> Energy and RMS force= -1036.103979 0.1619769140E-02 after 1090 steps, step: 0.13301E-02 mylbfgs> Energy and RMS force= -1036.103983 0.1883959693E-02 after 1091 steps, step: 0.18682E-02 mylbfgs> Energy and RMS force= -1036.103987 0.4454527670E-02 after 1092 steps, step: 0.31261E-02 mylbfgs> Energy and RMS force= -1036.103993 0.1973509085E-02 after 1093 steps, step: 0.15960E-02 mylbfgs> Energy and RMS force= -1036.103997 0.1615140500E-02 after 1094 steps, step: 0.96010E-03 mylbfgs> Energy and RMS force= -1036.104002 0.1879396201E-02 after 1095 steps, step: 0.12043E-02 mylbfgs> Energy and RMS force= -1036.104007 0.3072717853E-02 after 1096 steps, step: 0.19838E-02 mylbfgs> Energy and RMS force= -1036.104013 0.1819173482E-02 after 1097 steps, step: 0.39349E-02 mylbfgs> Energy and RMS force= -1036.104017 0.1525203207E-02 after 1098 steps, step: 0.30967E-02 mylbfgs> Energy and RMS force= -1036.104021 0.2572552188E-02 after 1099 steps, step: 0.82649E-02 mylbfgs> Energy and RMS force= -1036.104025 0.1877982060E-02 after 1100 steps, step: 0.91846E-02 mylbfgs> Energy and RMS force= -1036.104031 0.2373330371E-02 after 1101 steps, step: 0.24338E-01 mylbfgs> Energy and RMS force= -1036.104042 0.3821933525E-02 after 1102 steps, step: 0.68671E-01 mylbfgs> Energy and RMS force= -1036.104057 0.5490722384E-02 after 1103 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.104072 0.6737373567E-02 after 1104 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.104093 0.7677250250E-02 after 1105 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.104146 0.5671541349E-02 after 1106 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.104200 0.7349704942E-02 after 1107 steps, step: 0.50943E-01 mylbfgs> Energy and RMS force= -1036.104224 0.6705781019E-02 after 1108 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.104248 0.5002039748E-02 after 1109 steps, step: 0.36280E-01 mylbfgs> Energy and RMS force= -1036.104258 0.1061993951E-01 after 1110 steps, step: 0.77496E-01 mylbfgs> Energy and RMS force= -1036.104290 0.4171536206E-02 after 1111 steps, step: 0.27362E-01 mylbfgs> Energy and RMS force= -1036.104302 0.2992536967E-02 after 1112 steps, step: 0.24092E-01 mylbfgs> Energy and RMS force= -1036.104321 0.3943789237E-02 after 1113 steps, step: 0.41219E-01 mylbfgs> Energy and RMS force= -1036.104340 0.4175682641E-02 after 1114 steps, step: 0.33428E-01 mylbfgs> Energy and RMS force= -1036.104357 0.9447990160E-02 after 1115 steps, step: 0.53868E-01 mylbfgs> Energy and RMS force= -1036.104387 0.3872551065E-02 after 1116 steps, step: 0.66410E-02 mylbfgs> Energy and RMS force= -1036.104402 0.3502890885E-02 after 1117 steps, step: 0.10007E-01 mylbfgs> Energy and RMS force= -1036.104427 0.4649063415E-02 after 1118 steps, step: 0.49615E-02 mylbfgs> Energy and RMS force= -1036.104456 0.7944005211E-02 after 1119 steps, step: 0.17774E-01 mylbfgs> Energy and RMS force= -1036.104488 0.4464789990E-02 after 1120 steps, step: 0.21796E-01 mylbfgs> Energy and RMS force= -1036.104514 0.3801508721E-02 after 1121 steps, step: 0.30219E-01 mylbfgs> Energy and RMS force= -1036.104542 0.5676424971E-02 after 1122 steps, step: 0.19489E-01 mylbfgs> Energy and RMS force= -1036.104567 0.6010238092E-02 after 1123 steps, step: 0.22880E-01 mylbfgs> Energy and RMS force= -1036.104591 0.4100984531E-02 after 1124 steps, step: 0.14337E-01 mylbfgs> Energy and RMS force= -1036.104611 0.3941341398E-02 after 1125 steps, step: 0.13889E-01 mylbfgs> Energy and RMS force= -1036.104625 0.4343214606E-02 after 1126 steps, step: 0.10180E-01 mylbfgs> Energy and RMS force= -1036.104648 0.4390058466E-02 after 1127 steps, step: 0.81878E-02 mylbfgs> Energy and RMS force= -1036.104669 0.1052803418E-01 after 1128 steps, step: 0.23844E-01 mylbfgs> Energy and RMS force= -1036.104703 0.3944955924E-02 after 1129 steps, step: 0.11894E-01 mylbfgs> Energy and RMS force= -1036.104716 0.3249381472E-02 after 1130 steps, step: 0.27435E-02 mylbfgs> Energy and RMS force= -1036.104735 0.3636389815E-02 after 1131 steps, step: 0.20274E-01 mylbfgs> Energy and RMS force= -1036.104759 0.4859615865E-02 after 1132 steps, step: 0.15705E-01 mylbfgs> Energy and RMS force= -1036.104785 0.5927297844E-02 after 1133 steps, step: 0.48860E-01 mylbfgs> Energy and RMS force= -1036.104808 0.3977476176E-02 after 1134 steps, step: 0.17781E-01 mylbfgs> Energy and RMS force= -1036.104830 0.4102674385E-02 after 1135 steps, step: 0.24864E-01 mylbfgs> Energy and RMS force= -1036.104854 0.5927442107E-02 after 1136 steps, step: 0.31715E-01 mylbfgs> Energy and RMS force= -1036.104889 0.4549355427E-02 after 1137 steps, step: 0.19573E-01 mylbfgs> Energy and RMS force= -1036.104930 0.6657390954E-02 after 1138 steps, step: 0.14110E-01 mylbfgs> Energy and RMS force= -1036.104961 0.7132360398E-02 after 1139 steps, step: 0.32565E-01 mylbfgs> Energy and RMS force= -1036.104991 0.5232966284E-02 after 1140 steps, step: 0.39143E-02 mylbfgs> Energy and RMS force= -1036.105049 0.4970371571E-02 after 1141 steps, step: 0.15531E-01 mylbfgs> Energy and RMS force= -1036.105083 0.8046437488E-02 after 1142 steps, step: 0.20727E-01 mylbfgs> Energy and RMS force= -1036.105126 0.5880833834E-02 after 1143 steps, step: 0.15229E-01 mylbfgs> Energy and RMS force= -1036.105181 0.7710926420E-02 after 1144 steps, step: 0.32873E-01 mylbfgs> Energy and RMS force= -1036.105209 0.8677613496E-02 after 1145 steps, step: 0.22228E-01 mylbfgs> Energy and RMS force= -1036.105236 0.5245412599E-02 after 1146 steps, step: 0.88007E-02 mylbfgs> Energy and RMS force= -1036.105276 0.4383224511E-02 after 1147 steps, step: 0.74221E-02 mylbfgs> Energy and RMS force= -1036.105304 0.4960807609E-02 after 1148 steps, step: 0.42741E-02 mylbfgs> Energy and RMS force= -1036.105331 0.1249559381E-01 after 1149 steps, step: 0.36433E-01 mylbfgs> Energy and RMS force= -1036.105380 0.4676057088E-02 after 1150 steps, step: 0.72537E-02 mylbfgs> Energy and RMS force= -1036.105400 0.3652780087E-02 after 1151 steps, step: 0.27938E-02 mylbfgs> Energy and RMS force= -1036.105427 0.4612244158E-02 after 1152 steps, step: 0.11399E-01 mylbfgs> Energy and RMS force= -1036.105457 0.9321900020E-02 after 1153 steps, step: 0.10740E-01 mylbfgs> Energy and RMS force= -1036.105496 0.5204540225E-02 after 1154 steps, step: 0.10596E-01 mylbfgs> Energy and RMS force= -1036.105532 0.4274385049E-02 after 1155 steps, step: 0.90413E-02 mylbfgs> Energy and RMS force= -1036.105566 0.5484297672E-02 after 1156 steps, step: 0.11965E-01 mylbfgs> Energy and RMS force= -1036.105593 0.1087607352E-01 after 1157 steps, step: 0.10289E-01 mylbfgs> Energy and RMS force= -1036.105633 0.4875737188E-02 after 1158 steps, step: 0.32563E-02 mylbfgs> Energy and RMS force= -1036.105660 0.4451245309E-02 after 1159 steps, step: 0.10960E-01 mylbfgs> Energy and RMS force= -1036.105689 0.5265882236E-02 after 1160 steps, step: 0.13260E-01 mylbfgs> Energy and RMS force= -1036.105736 0.6681288969E-02 after 1161 steps, step: 0.35701E-01 mylbfgs> Energy and RMS force= -1036.105767 0.1188642218E-01 after 1162 steps, step: 0.10907E-01 mylbfgs> Energy and RMS force= -1036.105820 0.4694876593E-02 after 1163 steps, step: 0.21988E-01 mylbfgs> Energy and RMS force= -1036.105847 0.4391173408E-02 after 1164 steps, step: 0.25858E-01 mylbfgs> Energy and RMS force= -1036.105884 0.5126854126E-02 after 1165 steps, step: 0.10812E-01 mylbfgs> Energy and RMS force= -1036.105893 0.1697996304E-01 after 1166 steps, step: 0.29058E-01 mylbfgs> Energy and RMS force= -1036.105964 0.4684196147E-02 after 1167 steps, step: 0.64702E-02 mylbfgs> Energy and RMS force= -1036.105982 0.4033196112E-02 after 1168 steps, step: 0.64513E-02 mylbfgs> Energy and RMS force= -1036.106023 0.5309731029E-02 after 1169 steps, step: 0.36195E-02 mylbfgs> Energy and RMS force= -1036.106074 0.7499455733E-02 after 1170 steps, step: 0.56609E-02 mylbfgs> Energy and RMS force= -1036.106119 0.8525374731E-02 after 1171 steps, step: 0.15091E-01 mylbfgs> Energy and RMS force= -1036.106157 0.5012881898E-02 after 1172 steps, step: 0.12275E-01 mylbfgs> Energy and RMS force= -1036.106187 0.4723273355E-02 after 1173 steps, step: 0.75200E-02 mylbfgs> Energy and RMS force= -1036.106215 0.5247180829E-02 after 1174 steps, step: 0.65289E-02 mylbfgs> Energy and RMS force= -1036.106242 0.1001282449E-01 after 1175 steps, step: 0.20055E-01 mylbfgs> Energy and RMS force= -1036.106280 0.4042329985E-02 after 1176 steps, step: 0.66337E-02 mylbfgs> Energy and RMS force= -1036.106298 0.3852705193E-02 after 1177 steps, step: 0.28144E-02 mylbfgs> Energy and RMS force= -1036.106324 0.4820066628E-02 after 1178 steps, step: 0.44114E-02 mylbfgs> Energy and RMS force= -1036.106349 0.1061244755E-01 after 1179 steps, step: 0.18874E-01 mylbfgs> Energy and RMS force= -1036.106387 0.4906445799E-02 after 1180 steps, step: 0.83179E-02 mylbfgs> Energy and RMS force= -1036.106413 0.3817205878E-02 after 1181 steps, step: 0.41838E-02 mylbfgs> Energy and RMS force= -1036.106437 0.4888528480E-02 after 1182 steps, step: 0.91622E-02 mylbfgs> Energy and RMS force= -1036.106466 0.8998506147E-02 after 1183 steps, step: 0.78902E-02 mylbfgs> Energy and RMS force= -1036.106502 0.5217350347E-02 after 1184 steps, step: 0.28479E-02 mylbfgs> Energy and RMS force= -1036.106537 0.4093176930E-02 after 1185 steps, step: 0.66440E-02 mylbfgs> Energy and RMS force= -1036.106567 0.5407739054E-02 after 1186 steps, step: 0.48561E-02 mylbfgs> Energy and RMS force= -1036.106596 0.7871050082E-02 after 1187 steps, step: 0.80091E-02 mylbfgs> Energy and RMS force= -1036.106628 0.4723752349E-02 after 1188 steps, step: 0.10506E-01 mylbfgs> Energy and RMS force= -1036.106663 0.4486970543E-02 after 1189 steps, step: 0.37875E-02 mylbfgs> Energy and RMS force= -1036.106692 0.5720369993E-02 after 1190 steps, step: 0.16439E-01 mylbfgs> Energy and RMS force= -1036.106725 0.8459785944E-02 after 1191 steps, step: 0.19078E-01 mylbfgs> Energy and RMS force= -1036.106759 0.4658430578E-02 after 1192 steps, step: 0.89418E-02 mylbfgs> Energy and RMS force= -1036.106784 0.4494878853E-02 after 1193 steps, step: 0.12297E-01 mylbfgs> Energy and RMS force= -1036.106813 0.5195285629E-02 after 1194 steps, step: 0.37962E-02 mylbfgs> Energy and RMS force= -1036.106842 0.9514464501E-02 after 1195 steps, step: 0.17673E-01 mylbfgs> Energy and RMS force= -1036.106877 0.4390772280E-02 after 1196 steps, step: 0.15436E-01 mylbfgs> Energy and RMS force= -1036.106896 0.3857710680E-02 after 1197 steps, step: 0.48215E-02 mylbfgs> Energy and RMS force= -1036.106921 0.4885208141E-02 after 1198 steps, step: 0.10279E-01 mylbfgs> Energy and RMS force= -1036.106951 0.8083210180E-02 after 1199 steps, step: 0.65594E-02 mylbfgs> Energy and RMS force= -1036.106986 0.4905040589E-02 after 1200 steps, step: 0.37153E-02 mylbfgs> Energy and RMS force= -1036.107015 0.4277991979E-02 after 1201 steps, step: 0.86589E-02 mylbfgs> Energy and RMS force= -1036.107044 0.5488826361E-02 after 1202 steps, step: 0.28420E-02 mylbfgs> Energy and RMS force= -1036.107075 0.6079921594E-02 after 1203 steps, step: 0.11734E-01 mylbfgs> Energy and RMS force= -1036.107106 0.4883243653E-02 after 1204 steps, step: 0.78752E-02 mylbfgs> Energy and RMS force= -1036.107139 0.5197389874E-02 after 1205 steps, step: 0.57266E-02 mylbfgs> Energy and RMS force= -1036.107165 0.5904979565E-02 after 1206 steps, step: 0.98790E-02 mylbfgs> Energy and RMS force= -1036.107196 0.4982008791E-02 after 1207 steps, step: 0.77237E-02 mylbfgs> Energy and RMS force= -1036.107238 0.6292059620E-02 after 1208 steps, step: 0.89321E-02 mylbfgs> Energy and RMS force= -1036.107270 0.5937380686E-02 after 1209 steps, step: 0.95014E-02 mylbfgs> Energy and RMS force= -1036.107300 0.5044289512E-02 after 1210 steps, step: 0.41389E-02 mylbfgs> Energy and RMS force= -1036.107342 0.6364383962E-02 after 1211 steps, step: 0.82085E-02 mylbfgs> Energy and RMS force= -1036.107362 0.8378204776E-02 after 1212 steps, step: 0.11168E-01 mylbfgs> Energy and RMS force= -1036.107383 0.4444411688E-02 after 1213 steps, step: 0.16725E-02 mylbfgs> Energy and RMS force= -1036.107406 0.3442834051E-02 after 1214 steps, step: 0.48163E-02 mylbfgs> Energy and RMS force= -1036.107423 0.4064290787E-02 after 1215 steps, step: 0.42270E-02 mylbfgs> Energy and RMS force= -1036.107460 0.4817082063E-02 after 1216 steps, step: 0.10293E-01 mylbfgs> Energy and RMS force= -1036.107438 0.1583197466E-01 after 1217 steps, step: 0.15348E-01 mylbfgs> Energy and RMS force= -1036.107503 0.3463862727E-02 after 1218 steps, step: 0.55403E-02 mylbfgs> Energy and RMS force= -1036.107514 0.2866814258E-02 after 1219 steps, step: 0.60553E-02 mylbfgs> Energy and RMS force= -1036.107542 0.4667440289E-02 after 1220 steps, step: 0.73019E-02 mylbfgs> Energy and RMS force= -1036.107569 0.6688811377E-02 after 1221 steps, step: 0.12020E-01 mylbfgs> Energy and RMS force= -1036.107597 0.4206105275E-02 after 1222 steps, step: 0.16125E-01 mylbfgs> Energy and RMS force= -1036.107624 0.3732658009E-02 after 1223 steps, step: 0.40362E-02 mylbfgs> Energy and RMS force= -1036.107649 0.6103082229E-02 after 1224 steps, step: 0.64337E-02 mylbfgs> Energy and RMS force= -1036.107674 0.5434902551E-02 after 1225 steps, step: 0.10218E-01 mylbfgs> Energy and RMS force= -1036.107697 0.3866930758E-02 after 1226 steps, step: 0.52657E-02 mylbfgs> Energy and RMS force= -1036.107723 0.4263147954E-02 after 1227 steps, step: 0.31227E-02 mylbfgs> Energy and RMS force= -1036.107744 0.5388200178E-02 after 1228 steps, step: 0.12343E-01 mylbfgs> Energy and RMS force= -1036.107770 0.4453994386E-02 after 1229 steps, step: 0.28907E-02 mylbfgs> Energy and RMS force= -1036.107803 0.6633050525E-02 after 1230 steps, step: 0.14366E-01 mylbfgs> Energy and RMS force= -1036.107824 0.6167254178E-02 after 1231 steps, step: 0.20433E-01 mylbfgs> Energy and RMS force= -1036.107841 0.3652051259E-02 after 1232 steps, step: 0.91273E-02 mylbfgs> Energy and RMS force= -1036.107862 0.3237143136E-02 after 1233 steps, step: 0.33774E-02 mylbfgs> Energy and RMS force= -1036.107880 0.3617150279E-02 after 1234 steps, step: 0.40237E-02 mylbfgs> Energy and RMS force= -1036.107892 0.9133005234E-02 after 1235 steps, step: 0.25015E-01 mylbfgs> Energy and RMS force= -1036.107919 0.3504237231E-02 after 1236 steps, step: 0.19460E-02 mylbfgs> Energy and RMS force= -1036.107932 0.2872308791E-02 after 1237 steps, step: 0.23731E-02 mylbfgs> Energy and RMS force= -1036.107948 0.3806848373E-02 after 1238 steps, step: 0.82110E-02 mylbfgs> Energy and RMS force= -1036.107959 0.8112253543E-02 after 1239 steps, step: 0.52727E-02 mylbfgs> Energy and RMS force= -1036.107978 0.3446570093E-02 after 1240 steps, step: 0.66862E-02 mylbfgs> Energy and RMS force= -1036.107990 0.2545992020E-02 after 1241 steps, step: 0.49658E-02 mylbfgs> Energy and RMS force= -1036.108000 0.3216119851E-02 after 1242 steps, step: 0.15246E-02 mylbfgs> Energy and RMS force= -1036.108020 0.3973704838E-02 after 1243 steps, step: 0.74857E-02 mylbfgs> Energy and RMS force= -1036.108021 0.1047529000E-01 after 1244 steps, step: 0.72222E-02 mylbfgs> Energy and RMS force= -1036.108056 0.3149577571E-02 after 1245 steps, step: 0.11211E-01 mylbfgs> Energy and RMS force= -1036.108067 0.2755498605E-02 after 1246 steps, step: 0.30758E-02 mylbfgs> Energy and RMS force= -1036.108086 0.3745599397E-02 after 1247 steps, step: 0.52772E-02 mylbfgs> Energy and RMS force= -1036.108107 0.6907177343E-02 after 1248 steps, step: 0.10790E-01 mylbfgs> Energy and RMS force= -1036.108132 0.4133082321E-02 after 1249 steps, step: 0.60683E-02 mylbfgs> Energy and RMS force= -1036.108151 0.3165305527E-02 after 1250 steps, step: 0.28973E-02 mylbfgs> Energy and RMS force= -1036.108174 0.5032337295E-02 after 1251 steps, step: 0.78707E-02 mylbfgs> Energy and RMS force= -1036.108190 0.5674598730E-02 after 1252 steps, step: 0.37605E-02 mylbfgs> Energy and RMS force= -1036.108207 0.3929813353E-02 after 1253 steps, step: 0.27879E-02 mylbfgs> Energy and RMS force= -1036.108236 0.3736867953E-02 after 1254 steps, step: 0.94611E-02 mylbfgs> Energy and RMS force= -1036.108251 0.4630195796E-02 after 1255 steps, step: 0.29734E-02 mylbfgs> Energy and RMS force= -1036.108278 0.4505178548E-02 after 1256 steps, step: 0.68017E-02 mylbfgs> Energy and RMS force= -1036.108271 0.1562008932E-01 after 1257 steps, step: 0.17144E-01 mylbfgs> Energy and RMS force= -1036.108323 0.4242142929E-02 after 1258 steps, step: 0.56050E-02 mylbfgs> Energy and RMS force= -1036.108335 0.3182057702E-02 after 1259 steps, step: 0.96753E-03 mylbfgs> Energy and RMS force= -1036.108361 0.4336621362E-02 after 1260 steps, step: 0.38945E-02 mylbfgs> Energy and RMS force= -1036.108391 0.4755630642E-02 after 1261 steps, step: 0.69022E-02 mylbfgs> Energy and RMS force= -1036.108404 0.1334042151E-01 after 1262 steps, step: 0.12622E-01 mylbfgs> Energy and RMS force= -1036.108455 0.3950436292E-02 after 1263 steps, step: 0.48532E-02 mylbfgs> Energy and RMS force= -1036.108472 0.3009555252E-02 after 1264 steps, step: 0.31609E-02 mylbfgs> Energy and RMS force= -1036.108495 0.3975929403E-02 after 1265 steps, step: 0.33713E-02 mylbfgs> Energy and RMS force= -1036.108518 0.6898449478E-02 after 1266 steps, step: 0.61301E-02 mylbfgs> Energy and RMS force= -1036.108547 0.4063923516E-02 after 1267 steps, step: 0.44098E-02 mylbfgs> Energy and RMS force= -1036.108570 0.3095186515E-02 after 1268 steps, step: 0.57812E-02 mylbfgs> Energy and RMS force= -1036.108588 0.4469844872E-02 after 1269 steps, step: 0.50844E-02 mylbfgs> Energy and RMS force= -1036.108608 0.4189243775E-02 after 1270 steps, step: 0.34892E-02 mylbfgs> Energy and RMS force= -1036.108629 0.3622198527E-02 after 1271 steps, step: 0.92701E-02 mylbfgs> Energy and RMS force= -1036.108651 0.3900711256E-02 after 1272 steps, step: 0.53796E-02 mylbfgs> Energy and RMS force= -1036.108668 0.4741153247E-02 after 1273 steps, step: 0.95380E-02 mylbfgs> Energy and RMS force= -1036.108686 0.3259922741E-02 after 1274 steps, step: 0.21154E-02 mylbfgs> Energy and RMS force= -1036.108705 0.3102311861E-02 after 1275 steps, step: 0.18854E-02 mylbfgs> Energy and RMS force= -1036.108721 0.5288117138E-02 after 1276 steps, step: 0.88520E-02 mylbfgs> Energy and RMS force= -1036.108739 0.3587461257E-02 after 1277 steps, step: 0.21142E-02 mylbfgs> Energy and RMS force= -1036.108760 0.3430297087E-02 after 1278 steps, step: 0.79345E-02 mylbfgs> Energy and RMS force= -1036.108779 0.5009113610E-02 after 1279 steps, step: 0.35004E-02 mylbfgs> Energy and RMS force= -1036.108798 0.4131143634E-02 after 1280 steps, step: 0.85826E-02 mylbfgs> Energy and RMS force= -1036.108818 0.3425376484E-02 after 1281 steps, step: 0.78084E-02 mylbfgs> Energy and RMS force= -1036.108845 0.4826770829E-02 after 1282 steps, step: 0.85965E-02 mylbfgs> Energy and RMS force= -1036.108863 0.6230201377E-02 after 1283 steps, step: 0.32152E-02 mylbfgs> Energy and RMS force= -1036.108882 0.3758011915E-02 after 1284 steps, step: 0.95813E-02 mylbfgs> Energy and RMS force= -1036.108903 0.3487661169E-02 after 1285 steps, step: 0.29518E-02 mylbfgs> Energy and RMS force= -1036.108919 0.3864798942E-02 after 1286 steps, step: 0.10994E-01 mylbfgs> Energy and RMS force= -1036.108941 0.5421410430E-02 after 1287 steps, step: 0.50041E-02 mylbfgs> Energy and RMS force= -1036.108961 0.3533412247E-02 after 1288 steps, step: 0.68576E-02 mylbfgs> Energy and RMS force= -1036.108975 0.3167113564E-02 after 1289 steps, step: 0.43665E-02 mylbfgs> Energy and RMS force= -1036.108990 0.3754555287E-02 after 1290 steps, step: 0.40057E-02 mylbfgs> Energy and RMS force= -1036.109007 0.4375700434E-02 after 1291 steps, step: 0.39944E-02 mylbfgs> Energy and RMS force= -1036.109023 0.3144954164E-02 after 1292 steps, step: 0.44372E-02 mylbfgs> Energy and RMS force= -1036.109042 0.4185622497E-02 after 1293 steps, step: 0.46005E-02 mylbfgs> Energy and RMS force= -1036.109055 0.4490961823E-02 after 1294 steps, step: 0.54784E-02 mylbfgs> Energy and RMS force= -1036.109068 0.3522282246E-02 after 1295 steps, step: 0.32467E-02 mylbfgs> Energy and RMS force= -1036.109097 0.3950435375E-02 after 1296 steps, step: 0.78689E-02 mylbfgs> Energy and RMS force= -1036.109108 0.6473900197E-02 after 1297 steps, step: 0.87629E-02 mylbfgs> Energy and RMS force= -1036.109124 0.3831116145E-02 after 1298 steps, step: 0.18569E-02 mylbfgs> Energy and RMS force= -1036.109148 0.3350653741E-02 after 1299 steps, step: 0.70879E-02 mylbfgs> Energy and RMS force= -1036.109166 0.3946147706E-02 after 1300 steps, step: 0.75637E-02 mylbfgs> Energy and RMS force= -1036.109197 0.6506440030E-02 after 1301 steps, step: 0.15804E-01 mylbfgs> Energy and RMS force= -1036.109224 0.5662041060E-02 after 1302 steps, step: 0.15188E-01 mylbfgs> Energy and RMS force= -1036.109246 0.3253560788E-02 after 1303 steps, step: 0.20768E-02 mylbfgs> Energy and RMS force= -1036.109270 0.3958314064E-02 after 1304 steps, step: 0.23712E-02 mylbfgs> Energy and RMS force= -1036.109293 0.4656478642E-02 after 1305 steps, step: 0.60880E-02 mylbfgs> Energy and RMS force= -1036.109311 0.1041028868E-01 after 1306 steps, step: 0.20306E-01 mylbfgs> Energy and RMS force= -1036.109349 0.3535006577E-02 after 1307 steps, step: 0.62339E-02 mylbfgs> Energy and RMS force= -1036.109361 0.3066047450E-02 after 1308 steps, step: 0.60071E-02 mylbfgs> Energy and RMS force= -1036.109382 0.3565532895E-02 after 1309 steps, step: 0.36637E-02 mylbfgs> Energy and RMS force= -1036.109401 0.7637493358E-02 after 1310 steps, step: 0.84399E-02 mylbfgs> Energy and RMS force= -1036.109425 0.3567765873E-02 after 1311 steps, step: 0.73355E-02 mylbfgs> Energy and RMS force= -1036.109441 0.2887043483E-02 after 1312 steps, step: 0.49362E-02 mylbfgs> Energy and RMS force= -1036.109458 0.3685945353E-02 after 1313 steps, step: 0.48645E-02 mylbfgs> Energy and RMS force= -1036.109472 0.6823441081E-02 after 1314 steps, step: 0.39970E-02 mylbfgs> Energy and RMS force= -1036.109492 0.3391164074E-02 after 1315 steps, step: 0.41169E-02 mylbfgs> Energy and RMS force= -1036.109507 0.2882134089E-02 after 1316 steps, step: 0.82552E-02 mylbfgs> Energy and RMS force= -1036.109521 0.3409982410E-02 after 1317 steps, step: 0.40222E-02 mylbfgs> Energy and RMS force= -1036.109541 0.5306317583E-02 after 1318 steps, step: 0.10008E-01 mylbfgs> Energy and RMS force= -1036.109558 0.4390034475E-02 after 1319 steps, step: 0.60051E-02 mylbfgs> Energy and RMS force= -1036.109571 0.2622381229E-02 after 1320 steps, step: 0.20000E-02 mylbfgs> Energy and RMS force= -1036.109586 0.3076359136E-02 after 1321 steps, step: 0.23999E-02 mylbfgs> Energy and RMS force= -1036.109598 0.3877686638E-02 after 1322 steps, step: 0.44982E-02 mylbfgs> Energy and RMS force= -1036.109617 0.3533956378E-02 after 1323 steps, step: 0.77816E-02 mylbfgs> Energy and RMS force= -1036.109634 0.3696526572E-02 after 1324 steps, step: 0.80893E-02 mylbfgs> Energy and RMS force= -1036.109653 0.3705859993E-02 after 1325 steps, step: 0.86184E-02 mylbfgs> Energy and RMS force= -1036.109669 0.4869553175E-02 after 1326 steps, step: 0.53286E-02 mylbfgs> Energy and RMS force= -1036.109684 0.3093914212E-02 after 1327 steps, step: 0.22662E-02 mylbfgs> Energy and RMS force= -1036.109698 0.2841863000E-02 after 1328 steps, step: 0.21377E-02 mylbfgs> Energy and RMS force= -1036.109712 0.3567849192E-02 after 1329 steps, step: 0.34498E-02 mylbfgs> Energy and RMS force= -1036.109726 0.6238374132E-02 after 1330 steps, step: 0.51669E-02 mylbfgs> Energy and RMS force= -1036.109743 0.3319944568E-02 after 1331 steps, step: 0.35901E-02 mylbfgs> Energy and RMS force= -1036.109756 0.2629296247E-02 after 1332 steps, step: 0.17047E-02 mylbfgs> Energy and RMS force= -1036.109767 0.3044045813E-02 after 1333 steps, step: 0.49347E-02 mylbfgs> Energy and RMS force= -1036.109779 0.4923192001E-02 after 1334 steps, step: 0.25348E-02 mylbfgs> Energy and RMS force= -1036.109792 0.2816891320E-02 after 1335 steps, step: 0.16425E-02 mylbfgs> Energy and RMS force= -1036.109802 0.2372551056E-02 after 1336 steps, step: 0.14025E-02 mylbfgs> Energy and RMS force= -1036.109814 0.3145724189E-02 after 1337 steps, step: 0.22393E-02 mylbfgs> Energy and RMS force= -1036.109824 0.5069124616E-02 after 1338 steps, step: 0.24445E-02 mylbfgs> Energy and RMS force= -1036.109835 0.2748322310E-02 after 1339 steps, step: 0.50665E-02 mylbfgs> Energy and RMS force= -1036.109845 0.2297450482E-02 after 1340 steps, step: 0.24286E-02 mylbfgs> Energy and RMS force= -1036.109853 0.2681468434E-02 after 1341 steps, step: 0.44012E-02 mylbfgs> Energy and RMS force= -1036.109864 0.4047547673E-02 after 1342 steps, step: 0.33896E-02 mylbfgs> Energy and RMS force= -1036.109876 0.2768206114E-02 after 1343 steps, step: 0.24072E-02 mylbfgs> Energy and RMS force= -1036.109884 0.2260842224E-02 after 1344 steps, step: 0.17908E-02 mylbfgs> Energy and RMS force= -1036.109897 0.3438197817E-02 after 1345 steps, step: 0.29575E-02 mylbfgs> Energy and RMS force= -1036.109907 0.4325766380E-02 after 1346 steps, step: 0.63950E-02 mylbfgs> Energy and RMS force= -1036.109918 0.3113237774E-02 after 1347 steps, step: 0.28011E-02 mylbfgs> Energy and RMS force= -1036.109938 0.3053503006E-02 after 1348 steps, step: 0.10815E-01 mylbfgs> Energy and RMS force= -1036.109947 0.4011135163E-02 after 1349 steps, step: 0.24686E-02 mylbfgs> Energy and RMS force= -1036.109957 0.3210706495E-02 after 1350 steps, step: 0.41746E-02 mylbfgs> Energy and RMS force= -1036.109975 0.4354037566E-02 after 1351 steps, step: 0.74190E-02 mylbfgs> Energy and RMS force= -1036.109984 0.3987336711E-02 after 1352 steps, step: 0.16960E-02 mylbfgs> Energy and RMS force= -1036.109992 0.2898793927E-02 after 1353 steps, step: 0.69296E-03 mylbfgs> Energy and RMS force= -1036.110014 0.2456478185E-02 after 1354 steps, step: 0.39606E-02 mylbfgs> Energy and RMS force= -1036.110027 0.3163604695E-02 after 1355 steps, step: 0.25802E-02 mylbfgs> Energy and RMS force= -1036.110043 0.5948157211E-02 after 1356 steps, step: 0.68045E-02 mylbfgs> Energy and RMS force= -1036.110064 0.3030354462E-02 after 1357 steps, step: 0.27143E-02 mylbfgs> Energy and RMS force= -1036.110078 0.3142353903E-02 after 1358 steps, step: 0.28109E-02 mylbfgs> Energy and RMS force= -1036.110099 0.3735457157E-02 after 1359 steps, step: 0.43672E-02 mylbfgs> Energy and RMS force= -1036.110106 0.9448092375E-02 after 1360 steps, step: 0.76584E-02 mylbfgs> Energy and RMS force= -1036.110135 0.3502851185E-02 after 1361 steps, step: 0.15794E-02 mylbfgs> Energy and RMS force= -1036.110149 0.2627120068E-02 after 1362 steps, step: 0.15258E-02 mylbfgs> Energy and RMS force= -1036.110166 0.3401413092E-02 after 1363 steps, step: 0.31737E-02 mylbfgs> Energy and RMS force= -1036.110191 0.3831721562E-02 after 1364 steps, step: 0.41676E-02 mylbfgs> Energy and RMS force= -1036.110192 0.1307816775E-01 after 1365 steps, step: 0.13661E-01 mylbfgs> Energy and RMS force= -1036.110247 0.3491959945E-02 after 1366 steps, step: 0.22736E-02 mylbfgs> Energy and RMS force= -1036.110261 0.2535812149E-02 after 1367 steps, step: 0.23143E-02 mylbfgs> Energy and RMS force= -1036.110284 0.3353391188E-02 after 1368 steps, step: 0.71723E-02 mylbfgs> Energy and RMS force= -1036.110307 0.5507891486E-02 after 1369 steps, step: 0.87732E-02 mylbfgs> Energy and RMS force= -1036.110337 0.3603824418E-02 after 1370 steps, step: 0.11615E-01 mylbfgs> Energy and RMS force= -1036.110361 0.2907035338E-02 after 1371 steps, step: 0.58606E-02 mylbfgs> Energy and RMS force= -1036.110387 0.5694269705E-02 after 1372 steps, step: 0.70283E-02 mylbfgs> Energy and RMS force= -1036.110407 0.4472625541E-02 after 1373 steps, step: 0.48311E-02 mylbfgs> Energy and RMS force= -1036.110424 0.3414174253E-02 after 1374 steps, step: 0.19781E-02 mylbfgs> Energy and RMS force= -1036.110456 0.3948354885E-02 after 1375 steps, step: 0.63818E-02 mylbfgs> Energy and RMS force= -1036.110471 0.5691458521E-02 after 1376 steps, step: 0.63700E-02 mylbfgs> Energy and RMS force= -1036.110489 0.4103457139E-02 after 1377 steps, step: 0.41666E-02 mylbfgs> Energy and RMS force= -1036.110522 0.3280377438E-02 after 1378 steps, step: 0.99804E-02 mylbfgs> Energy and RMS force= -1036.110537 0.4244002197E-02 after 1379 steps, step: 0.43901E-02 mylbfgs> Energy and RMS force= -1036.110562 0.4088548562E-02 after 1380 steps, step: 0.64949E-02 mylbfgs> Energy and RMS force= -1036.110573 0.1082036952E-01 after 1381 steps, step: 0.12349E-01 mylbfgs> Energy and RMS force= -1036.110613 0.3235815125E-02 after 1382 steps, step: 0.15769E-02 mylbfgs> Energy and RMS force= -1036.110626 0.2648036788E-02 after 1383 steps, step: 0.18147E-02 mylbfgs> Energy and RMS force= -1036.110649 0.3680665948E-02 after 1384 steps, step: 0.30872E-02 mylbfgs> Energy and RMS force= -1036.110674 0.5743050314E-02 after 1385 steps, step: 0.83481E-02 mylbfgs> Energy and RMS force= -1036.110700 0.3812452903E-02 after 1386 steps, step: 0.83087E-02 mylbfgs> Energy and RMS force= -1036.110719 0.2784997947E-02 after 1387 steps, step: 0.61627E-02 mylbfgs> Energy and RMS force= -1036.110741 0.4036699123E-02 after 1388 steps, step: 0.73889E-02 mylbfgs> Energy and RMS force= -1036.110758 0.5081452473E-02 after 1389 steps, step: 0.29181E-02 mylbfgs> Energy and RMS force= -1036.110781 0.3990220076E-02 after 1390 steps, step: 0.77791E-02 mylbfgs> Energy and RMS force= -1036.110823 0.3986032864E-02 after 1391 steps, step: 0.85315E-02 mylbfgs> Energy and RMS force= -1036.110842 0.7820065867E-02 after 1392 steps, step: 0.77336E-02 mylbfgs> Energy and RMS force= -1036.110871 0.4194759815E-02 after 1393 steps, step: 0.24957E-02 mylbfgs> Energy and RMS force= -1036.110897 0.3352334905E-02 after 1394 steps, step: 0.77909E-02 mylbfgs> Energy and RMS force= -1036.110920 0.3815163892E-02 after 1395 steps, step: 0.65955E-02 mylbfgs> Energy and RMS force= -1036.110955 0.6038511009E-02 after 1396 steps, step: 0.10691E-01 mylbfgs> Energy and RMS force= -1036.110988 0.5108883045E-02 after 1397 steps, step: 0.16209E-01 mylbfgs> Energy and RMS force= -1036.111013 0.3304859118E-02 after 1398 steps, step: 0.30715E-02 mylbfgs> Energy and RMS force= -1036.111041 0.3764042347E-02 after 1399 steps, step: 0.40746E-02 mylbfgs> Energy and RMS force= -1036.111063 0.5059355237E-02 after 1400 steps, step: 0.66004E-02 mylbfgs> Energy and RMS force= -1036.111095 0.3831033728E-02 after 1401 steps, step: 0.73301E-02 mylbfgs> Energy and RMS force= -1036.111122 0.5585966535E-02 after 1402 steps, step: 0.11586E-01 mylbfgs> Energy and RMS force= -1036.111145 0.3800229662E-02 after 1403 steps, step: 0.10373E-01 mylbfgs> Energy and RMS force= -1036.111163 0.3376705047E-02 after 1404 steps, step: 0.32336E-02 mylbfgs> Energy and RMS force= -1036.111193 0.4072086108E-02 after 1405 steps, step: 0.70430E-02 mylbfgs> Energy and RMS force= -1036.111202 0.8093104552E-02 after 1406 steps, step: 0.84539E-02 mylbfgs> Energy and RMS force= -1036.111227 0.3299838530E-02 after 1407 steps, step: 0.18208E-02 mylbfgs> Energy and RMS force= -1036.111242 0.2705877974E-02 after 1408 steps, step: 0.22373E-02 mylbfgs> Energy and RMS force= -1036.111262 0.3571460862E-02 after 1409 steps, step: 0.39896E-02 mylbfgs> Energy and RMS force= -1036.111292 0.4282546177E-02 after 1410 steps, step: 0.62726E-02 mylbfgs> Energy and RMS force= -1036.111280 0.1334652404E-01 after 1411 steps, step: 0.14060E-01 mylbfgs> Energy and RMS force= -1036.111339 0.3144073584E-02 after 1412 steps, step: 0.33061E-02 mylbfgs> Energy and RMS force= -1036.111350 0.2602967873E-02 after 1413 steps, step: 0.11794E-02 mylbfgs> Energy and RMS force= -1036.111373 0.3578371033E-02 after 1414 steps, step: 0.34522E-02 mylbfgs> Energy and RMS force= -1036.111397 0.5724076486E-02 after 1415 steps, step: 0.56179E-02 mylbfgs> Energy and RMS force= -1036.111425 0.3889683215E-02 after 1416 steps, step: 0.75463E-02 mylbfgs> Energy and RMS force= -1036.111448 0.3127245256E-02 after 1417 steps, step: 0.48531E-02 mylbfgs> Energy and RMS force= -1036.111471 0.4594089355E-02 after 1418 steps, step: 0.61445E-02 mylbfgs> Energy and RMS force= -1036.111491 0.4127941046E-02 after 1419 steps, step: 0.31001E-02 mylbfgs> Energy and RMS force= -1036.111517 0.3644063145E-02 after 1420 steps, step: 0.35533E-02 mylbfgs> Energy and RMS force= -1036.111541 0.5871923032E-02 after 1421 steps, step: 0.81482E-02 mylbfgs> Energy and RMS force= -1036.111564 0.3912185452E-02 after 1422 steps, step: 0.46388E-02 mylbfgs> Energy and RMS force= -1036.111585 0.3826355039E-02 after 1423 steps, step: 0.44562E-02 mylbfgs> Energy and RMS force= -1036.111621 0.4782286963E-02 after 1424 steps, step: 0.10462E-01 mylbfgs> Energy and RMS force= -1036.111631 0.9665293568E-02 after 1425 steps, step: 0.10107E-01 mylbfgs> Energy and RMS force= -1036.111663 0.4114307680E-02 after 1426 steps, step: 0.23618E-02 mylbfgs> Energy and RMS force= -1036.111685 0.3192795520E-02 after 1427 steps, step: 0.20989E-02 mylbfgs> Energy and RMS force= -1036.111710 0.4279343243E-02 after 1428 steps, step: 0.43118E-02 mylbfgs> Energy and RMS force= -1036.111744 0.4307226475E-02 after 1429 steps, step: 0.79421E-02 mylbfgs> Energy and RMS force= -1036.111708 0.1809545082E-01 after 1430 steps, step: 0.17241E-01 mylbfgs> Energy and RMS force= -1036.111795 0.3597616595E-02 after 1431 steps, step: 0.17582E-02 mylbfgs> Energy and RMS force= -1036.111808 0.2491120017E-02 after 1432 steps, step: 0.25457E-02 mylbfgs> Energy and RMS force= -1036.111833 0.3317397897E-02 after 1433 steps, step: 0.82546E-02 mylbfgs> Energy and RMS force= -1036.111860 0.3736287828E-02 after 1434 steps, step: 0.89454E-02 mylbfgs> Energy and RMS force= -1036.111832 0.1585335103E-01 after 1435 steps, step: 0.21313E-01 mylbfgs> Energy and RMS force= -1036.111915 0.3218532448E-02 after 1436 steps, step: 0.56870E-02 mylbfgs> Energy and RMS force= -1036.111927 0.2682679413E-02 after 1437 steps, step: 0.18000E-02 mylbfgs> Energy and RMS force= -1036.111958 0.3792079271E-02 after 1438 steps, step: 0.65718E-02 mylbfgs> Energy and RMS force= -1036.111985 0.7883637179E-02 after 1439 steps, step: 0.93246E-02 mylbfgs> Energy and RMS force= -1036.112023 0.4417867310E-02 after 1440 steps, step: 0.63429E-02 mylbfgs> Energy and RMS force= -1036.112058 0.3337063454E-02 after 1441 steps, step: 0.86012E-02 mylbfgs> Energy and RMS force= -1036.112085 0.4581545353E-02 after 1442 steps, step: 0.87827E-02 mylbfgs> Energy and RMS force= -1036.112114 0.5493418362E-02 after 1443 steps, step: 0.98178E-02 mylbfgs> Energy and RMS force= -1036.112144 0.3943361632E-02 after 1444 steps, step: 0.44401E-02 mylbfgs> Energy and RMS force= -1036.112177 0.3986541933E-02 after 1445 steps, step: 0.45013E-02 mylbfgs> Energy and RMS force= -1036.112198 0.4829062681E-02 after 1446 steps, step: 0.42642E-02 mylbfgs> Energy and RMS force= -1036.112221 0.3423039056E-02 after 1447 steps, step: 0.42077E-02 mylbfgs> Energy and RMS force= -1036.112248 0.3927306692E-02 after 1448 steps, step: 0.79642E-02 mylbfgs> Energy and RMS force= -1036.112266 0.4528400849E-02 after 1449 steps, step: 0.96234E-02 mylbfgs> Energy and RMS force= -1036.112285 0.3571304898E-02 after 1450 steps, step: 0.50320E-02 mylbfgs> Energy and RMS force= -1036.112316 0.3865542621E-02 after 1451 steps, step: 0.13034E-01 mylbfgs> Energy and RMS force= -1036.112332 0.6004374932E-02 after 1452 steps, step: 0.10583E-01 mylbfgs> Energy and RMS force= -1036.112351 0.3908391121E-02 after 1453 steps, step: 0.20424E-02 mylbfgs> Energy and RMS force= -1036.112384 0.3387406191E-02 after 1454 steps, step: 0.57641E-02 mylbfgs> Energy and RMS force= -1036.112406 0.3766052455E-02 after 1455 steps, step: 0.52728E-02 mylbfgs> Energy and RMS force= -1036.112418 0.1052003876E-01 after 1456 steps, step: 0.15535E-01 mylbfgs> Energy and RMS force= -1036.112459 0.3335582276E-02 after 1457 steps, step: 0.81005E-02 mylbfgs> Energy and RMS force= -1036.112473 0.2728302015E-02 after 1458 steps, step: 0.35713E-02 mylbfgs> Energy and RMS force= -1036.112496 0.3521784247E-02 after 1459 steps, step: 0.10205E-01 mylbfgs> Energy and RMS force= -1036.112520 0.5170818405E-02 after 1460 steps, step: 0.77465E-02 mylbfgs> Energy and RMS force= -1036.112547 0.3856901963E-02 after 1461 steps, step: 0.68679E-02 mylbfgs> Energy and RMS force= -1036.112570 0.3372274752E-02 after 1462 steps, step: 0.13723E-01 mylbfgs> Energy and RMS force= -1036.112596 0.3862524419E-02 after 1463 steps, step: 0.67983E-02 mylbfgs> Energy and RMS force= -1036.112626 0.5429992003E-02 after 1464 steps, step: 0.10410E-01 mylbfgs> Energy and RMS force= -1036.112656 0.4293334948E-02 after 1465 steps, step: 0.62253E-02 mylbfgs> Energy and RMS force= -1036.112681 0.3688956695E-02 after 1466 steps, step: 0.40504E-02 mylbfgs> Energy and RMS force= -1036.112712 0.4378590055E-02 after 1467 steps, step: 0.59878E-02 mylbfgs> Energy and RMS force= -1036.112740 0.5936315907E-02 after 1468 steps, step: 0.74501E-02 mylbfgs> Energy and RMS force= -1036.112769 0.3924629355E-02 after 1469 steps, step: 0.73562E-02 mylbfgs> Energy and RMS force= -1036.112799 0.3850197772E-02 after 1470 steps, step: 0.81200E-02 mylbfgs> Energy and RMS force= -1036.112822 0.4831146439E-02 after 1471 steps, step: 0.48619E-02 mylbfgs> Energy and RMS force= -1036.112855 0.4302039964E-02 after 1472 steps, step: 0.77603E-02 mylbfgs> Energy and RMS force= -1036.112882 0.7560828949E-02 after 1473 steps, step: 0.12312E-01 mylbfgs> Energy and RMS force= -1036.112912 0.3600913800E-02 after 1474 steps, step: 0.24154E-02 mylbfgs> Energy and RMS force= -1036.112930 0.3465696368E-02 after 1475 steps, step: 0.27161E-02 mylbfgs> Energy and RMS force= -1036.112961 0.4198359669E-02 after 1476 steps, step: 0.76091E-02 mylbfgs> Energy and RMS force= -1036.112966 0.1063607009E-01 after 1477 steps, step: 0.14593E-01 mylbfgs> Energy and RMS force= -1036.113005 0.3589991785E-02 after 1478 steps, step: 0.22747E-02 mylbfgs> Energy and RMS force= -1036.113019 0.2465751808E-02 after 1479 steps, step: 0.22247E-02 mylbfgs> Energy and RMS force= -1036.113036 0.3025465593E-02 after 1480 steps, step: 0.48902E-02 mylbfgs> Energy and RMS force= -1036.113056 0.3342128207E-02 after 1481 steps, step: 0.44640E-02 mylbfgs> Energy and RMS force= -1036.113054 0.8839141841E-02 after 1482 steps, step: 0.11403E-01 mylbfgs> Energy and RMS force= -1036.113082 0.2269976499E-02 after 1483 steps, step: 0.35895E-02 mylbfgs> Energy and RMS force= -1036.113088 0.2048725813E-02 after 1484 steps, step: 0.13725E-02 mylbfgs> Energy and RMS force= -1036.113103 0.2744472732E-02 after 1485 steps, step: 0.22725E-02 mylbfgs> Energy and RMS force= -1036.113117 0.4614386062E-02 after 1486 steps, step: 0.35895E-02 mylbfgs> Energy and RMS force= -1036.113132 0.2693808950E-02 after 1487 steps, step: 0.55729E-02 mylbfgs> Energy and RMS force= -1036.113144 0.2175375224E-02 after 1488 steps, step: 0.41855E-02 mylbfgs> Energy and RMS force= -1036.113157 0.3210762237E-02 after 1489 steps, step: 0.34337E-02 mylbfgs> Energy and RMS force= -1036.113168 0.3473394108E-02 after 1490 steps, step: 0.23667E-02 mylbfgs> Energy and RMS force= -1036.113179 0.2504331029E-02 after 1491 steps, step: 0.12583E-02 mylbfgs> Energy and RMS force= -1036.113193 0.2757740453E-02 after 1492 steps, step: 0.19201E-02 mylbfgs> Energy and RMS force= -1036.113203 0.3304508796E-02 after 1493 steps, step: 0.22382E-02 mylbfgs> Energy and RMS force= -1036.113218 0.3090902656E-02 after 1494 steps, step: 0.44163E-02 mylbfgs> Energy and RMS force= -1036.113231 0.6532180761E-02 after 1495 steps, step: 0.89278E-02 mylbfgs> Energy and RMS force= -1036.113251 0.2617901065E-02 after 1496 steps, step: 0.32175E-02 mylbfgs> Energy and RMS force= -1036.113260 0.2403123976E-02 after 1497 steps, step: 0.81425E-03 mylbfgs> Energy and RMS force= -1036.113277 0.3034375263E-02 after 1498 steps, step: 0.25959E-02 mylbfgs> Energy and RMS force= -1036.113281 0.7709376306E-02 after 1499 steps, step: 0.44025E-02 mylbfgs> Energy and RMS force= -1036.113300 0.2878165612E-02 after 1500 steps, step: 0.14675E-02 mylbfgs> Energy and RMS force= -1036.113309 0.1981349901E-02 after 1501 steps, step: 0.19320E-02 mylbfgs> Energy and RMS force= -1036.113319 0.2578206216E-02 after 1502 steps, step: 0.39571E-02 mylbfgs> Energy and RMS force= -1036.113333 0.2776397813E-02 after 1503 steps, step: 0.49023E-02 mylbfgs> Energy and RMS force= -1036.113341 0.8234115616E-02 after 1504 steps, step: 0.13024E-01 mylbfgs> Energy and RMS force= -1036.113366 0.2508419516E-02 after 1505 steps, step: 0.28135E-02 mylbfgs> Energy and RMS force= -1036.113375 0.1875063056E-02 after 1506 steps, step: 0.73912E-03 mylbfgs> Energy and RMS force= -1036.113387 0.2517960890E-02 after 1507 steps, step: 0.50671E-02 mylbfgs> Energy and RMS force= -1036.113396 0.5575101486E-02 after 1508 steps, step: 0.55914E-02 mylbfgs> Energy and RMS force= -1036.113411 0.2950755902E-02 after 1509 steps, step: 0.52557E-02 mylbfgs> Energy and RMS force= -1036.113427 0.2202628659E-02 after 1510 steps, step: 0.79292E-02 mylbfgs> Energy and RMS force= -1036.113438 0.2716537833E-02 after 1511 steps, step: 0.48583E-02 mylbfgs> Energy and RMS force= -1036.113449 0.6261256657E-02 after 1512 steps, step: 0.11727E-01 mylbfgs> Energy and RMS force= -1036.113467 0.2472394813E-02 after 1513 steps, step: 0.31716E-02 mylbfgs> Energy and RMS force= -1036.113475 0.1956302652E-02 after 1514 steps, step: 0.10059E-02 mylbfgs> Energy and RMS force= -1036.113486 0.2523785738E-02 after 1515 steps, step: 0.14710E-02 mylbfgs> Energy and RMS force= -1036.113497 0.4692166165E-02 after 1516 steps, step: 0.35883E-02 mylbfgs> Energy and RMS force= -1036.113512 0.2895990653E-02 after 1517 steps, step: 0.42497E-02 mylbfgs> Energy and RMS force= -1036.113528 0.2285614262E-02 after 1518 steps, step: 0.41103E-02 mylbfgs> Energy and RMS force= -1036.113542 0.3391571144E-02 after 1519 steps, step: 0.50543E-02 mylbfgs> Energy and RMS force= -1036.113556 0.3953546155E-02 after 1520 steps, step: 0.51481E-02 mylbfgs> Energy and RMS force= -1036.113571 0.2844129259E-02 after 1521 steps, step: 0.45709E-02 mylbfgs> Energy and RMS force= -1036.113588 0.2947777392E-02 after 1522 steps, step: 0.37843E-02 mylbfgs> Energy and RMS force= -1036.113599 0.3462761646E-02 after 1523 steps, step: 0.25887E-02 mylbfgs> Energy and RMS force= -1036.113611 0.2985656372E-02 after 1524 steps, step: 0.25232E-02 mylbfgs> Energy and RMS force= -1036.113627 0.5262521458E-02 after 1525 steps, step: 0.95792E-02 mylbfgs> Energy and RMS force= -1036.113640 0.2957193171E-02 after 1526 steps, step: 0.53467E-02 mylbfgs> Energy and RMS force= -1036.113646 0.2191001249E-02 after 1527 steps, step: 0.18972E-02 mylbfgs> Energy and RMS force= -1036.113659 0.1836212124E-02 after 1528 steps, step: 0.21812E-02 mylbfgs> Energy and RMS force= -1036.113668 0.3971971978E-02 after 1529 steps, step: 0.50978E-02 mylbfgs> Energy and RMS force= -1036.113677 0.2333578836E-02 after 1530 steps, step: 0.16086E-02 mylbfgs> Energy and RMS force= -1036.113687 0.1848730978E-02 after 1531 steps, step: 0.42772E-02 mylbfgs> Energy and RMS force= -1036.113694 0.2435032762E-02 after 1532 steps, step: 0.49785E-02 mylbfgs> Energy and RMS force= -1036.113702 0.3037148366E-02 after 1533 steps, step: 0.59674E-02 mylbfgs> Energy and RMS force= -1036.113710 0.1934027324E-02 after 1534 steps, step: 0.25785E-02 mylbfgs> Energy and RMS force= -1036.113717 0.1845861965E-02 after 1535 steps, step: 0.21149E-02 mylbfgs> Energy and RMS force= -1036.113722 0.2382359268E-02 after 1536 steps, step: 0.25115E-02 mylbfgs> Energy and RMS force= -1036.113730 0.2000023559E-02 after 1537 steps, step: 0.35955E-02 mylbfgs> Energy and RMS force= -1036.113737 0.2210045224E-02 after 1538 steps, step: 0.48051E-02 mylbfgs> Energy and RMS force= -1036.113744 0.2109253112E-02 after 1539 steps, step: 0.57782E-02 mylbfgs> Energy and RMS force= -1036.113751 0.2119565027E-02 after 1540 steps, step: 0.23980E-02 mylbfgs> Energy and RMS force= -1036.113760 0.2127953271E-02 after 1541 steps, step: 0.37833E-02 mylbfgs> Energy and RMS force= -1036.113768 0.2616592370E-02 after 1542 steps, step: 0.33206E-02 mylbfgs> Energy and RMS force= -1036.113776 0.2187884856E-02 after 1543 steps, step: 0.14561E-02 mylbfgs> Energy and RMS force= -1036.113785 0.2390089035E-02 after 1544 steps, step: 0.22125E-02 mylbfgs> Energy and RMS force= -1036.113792 0.2593363726E-02 after 1545 steps, step: 0.28720E-02 mylbfgs> Energy and RMS force= -1036.113800 0.2000370814E-02 after 1546 steps, step: 0.19585E-02 mylbfgs> Energy and RMS force= -1036.113810 0.2512437247E-02 after 1547 steps, step: 0.31239E-02 mylbfgs> Energy and RMS force= -1036.113817 0.3387993538E-02 after 1548 steps, step: 0.28889E-02 mylbfgs> Energy and RMS force= -1036.113824 0.2087669799E-02 after 1549 steps, step: 0.10021E-02 mylbfgs> Energy and RMS force= -1036.113833 0.1891991716E-02 after 1550 steps, step: 0.31326E-02 mylbfgs> Energy and RMS force= -1036.113840 0.2178776011E-02 after 1551 steps, step: 0.21382E-02 mylbfgs> Energy and RMS force= -1036.113847 0.5066169085E-02 after 1552 steps, step: 0.54533E-02 mylbfgs> Energy and RMS force= -1036.113859 0.1905230150E-02 after 1553 steps, step: 0.12568E-02 mylbfgs> Energy and RMS force= -1036.113863 0.1681521821E-02 after 1554 steps, step: 0.13888E-02 mylbfgs> Energy and RMS force= -1036.113871 0.1982068803E-02 after 1555 steps, step: 0.21167E-02 mylbfgs> Energy and RMS force= -1036.113874 0.4866694421E-02 after 1556 steps, step: 0.43491E-02 mylbfgs> Energy and RMS force= -1036.113883 0.1891914565E-02 after 1557 steps, step: 0.65014E-03 mylbfgs> Energy and RMS force= -1036.113887 0.1393968815E-02 after 1558 steps, step: 0.12242E-02 mylbfgs> Energy and RMS force= -1036.113892 0.1779814102E-02 after 1559 steps, step: 0.21267E-02 mylbfgs> Energy and RMS force= -1036.113900 0.2151877719E-02 after 1560 steps, step: 0.35067E-02 mylbfgs> Energy and RMS force= -1036.113899 0.6047375337E-02 after 1561 steps, step: 0.70847E-02 mylbfgs> Energy and RMS force= -1036.113913 0.1633685377E-02 after 1562 steps, step: 0.10520E-02 mylbfgs> Energy and RMS force= -1036.113916 0.1425799796E-02 after 1563 steps, step: 0.92471E-03 mylbfgs> Energy and RMS force= -1036.113922 0.1889177186E-02 after 1564 steps, step: 0.18701E-02 mylbfgs> Energy and RMS force= -1036.113930 0.2890173414E-02 after 1565 steps, step: 0.46472E-02 mylbfgs> Energy and RMS force= -1036.113938 0.2127247007E-02 after 1566 steps, step: 0.40996E-02 mylbfgs> Energy and RMS force= -1036.113944 0.1539115795E-02 after 1567 steps, step: 0.21173E-02 mylbfgs> Energy and RMS force= -1036.113950 0.2190209026E-02 after 1568 steps, step: 0.41938E-02 mylbfgs> Energy and RMS force= -1036.113955 0.2461534461E-02 after 1569 steps, step: 0.10554E-02 mylbfgs> Energy and RMS force= -1036.113960 0.1881286031E-02 after 1570 steps, step: 0.84286E-03 mylbfgs> Energy and RMS force= -1036.113969 0.2015954967E-02 after 1571 steps, step: 0.31240E-02 mylbfgs> Energy and RMS force= -1036.113973 0.2836460216E-02 after 1572 steps, step: 0.16073E-02 mylbfgs> Energy and RMS force= -1036.113977 0.1985802995E-02 after 1573 steps, step: 0.10259E-02 mylbfgs> Energy and RMS force= -1036.113985 0.1580826152E-02 after 1574 steps, step: 0.37107E-02 mylbfgs> Energy and RMS force= -1036.113989 0.2091406984E-02 after 1575 steps, step: 0.13711E-02 mylbfgs> Energy and RMS force= -1036.113996 0.2008251238E-02 after 1576 steps, step: 0.22649E-02 mylbfgs> Energy and RMS force= -1036.114003 0.4450644656E-02 after 1577 steps, step: 0.51887E-02 mylbfgs> Energy and RMS force= -1036.114014 0.1751381400E-02 after 1578 steps, step: 0.16797E-02 mylbfgs> Energy and RMS force= -1036.114019 0.1490884812E-02 after 1579 steps, step: 0.13732E-02 mylbfgs> Energy and RMS force= -1036.114025 0.2026654790E-02 after 1580 steps, step: 0.14011E-02 mylbfgs> Energy and RMS force= -1036.114029 0.4558092370E-02 after 1581 steps, step: 0.28028E-02 mylbfgs> Energy and RMS force= -1036.114037 0.1963438602E-02 after 1582 steps, step: 0.13580E-02 mylbfgs> Energy and RMS force= -1036.114043 0.1553213668E-02 after 1583 steps, step: 0.21267E-02 mylbfgs> Energy and RMS force= -1036.114048 0.1892559461E-02 after 1584 steps, step: 0.19734E-02 mylbfgs> Energy and RMS force= -1036.114058 0.2211637408E-02 after 1585 steps, step: 0.31653E-02 mylbfgs> Energy and RMS force= -1036.114050 0.8016429380E-02 after 1586 steps, step: 0.63802E-02 mylbfgs> Energy and RMS force= -1036.114072 0.1642679170E-02 after 1587 steps, step: 0.22727E-02 mylbfgs> Energy and RMS force= -1036.114075 0.1366353426E-02 after 1588 steps, step: 0.11308E-02 mylbfgs> Energy and RMS force= -1036.114083 0.1830916608E-02 after 1589 steps, step: 0.15197E-02 mylbfgs> Energy and RMS force= -1036.114091 0.2863972402E-02 after 1590 steps, step: 0.43161E-02 mylbfgs> Energy and RMS force= -1036.114099 0.2543702053E-02 after 1591 steps, step: 0.46833E-02 mylbfgs> Energy and RMS force= -1036.114106 0.1720964104E-02 after 1592 steps, step: 0.24198E-02 mylbfgs> Energy and RMS force= -1036.114113 0.2002058443E-02 after 1593 steps, step: 0.25327E-02 mylbfgs> Energy and RMS force= -1036.114120 0.2325433425E-02 after 1594 steps, step: 0.16484E-02 mylbfgs> Energy and RMS force= -1036.114128 0.2852882780E-02 after 1595 steps, step: 0.33203E-02 mylbfgs> Energy and RMS force= -1036.114135 0.1987778571E-02 after 1596 steps, step: 0.44801E-02 mylbfgs> Energy and RMS force= -1036.114139 0.1630410157E-02 after 1597 steps, step: 0.12624E-02 mylbfgs> Energy and RMS force= -1036.114145 0.1770993285E-02 after 1598 steps, step: 0.11269E-02 mylbfgs> Energy and RMS force= -1036.114148 0.3771699427E-02 after 1599 steps, step: 0.25961E-02 mylbfgs> Energy and RMS force= -1036.114153 0.1585957565E-02 after 1600 steps, step: 0.11710E-02 mylbfgs> Energy and RMS force= -1036.114157 0.1258245102E-02 after 1601 steps, step: 0.15940E-02 mylbfgs> Energy and RMS force= -1036.114160 0.1547668192E-02 after 1602 steps, step: 0.14777E-02 mylbfgs> Energy and RMS force= -1036.114167 0.1852055516E-02 after 1603 steps, step: 0.21205E-02 mylbfgs> Energy and RMS force= -1036.114160 0.6757634920E-02 after 1604 steps, step: 0.49003E-02 mylbfgs> Energy and RMS force= -1036.114175 0.1432895765E-02 after 1605 steps, step: 0.14072E-02 mylbfgs> Energy and RMS force= -1036.114177 0.1090048299E-02 after 1606 steps, step: 0.61344E-03 mylbfgs> Energy and RMS force= -1036.114182 0.1493513832E-02 after 1607 steps, step: 0.14061E-02 mylbfgs> Energy and RMS force= -1036.114187 0.2143695780E-02 after 1608 steps, step: 0.14366E-02 mylbfgs> Energy and RMS force= -1036.114193 0.1984435771E-02 after 1609 steps, step: 0.30580E-02 mylbfgs> Energy and RMS force= -1036.114198 0.1493478895E-02 after 1610 steps, step: 0.23778E-02 mylbfgs> Energy and RMS force= -1036.114204 0.1728895323E-02 after 1611 steps, step: 0.21788E-02 mylbfgs> Energy and RMS force= -1036.114208 0.2050927731E-02 after 1612 steps, step: 0.15595E-02 mylbfgs> Energy and RMS force= -1036.114214 0.1822515851E-02 after 1613 steps, step: 0.24262E-02 mylbfgs> Energy and RMS force= -1036.114220 0.2542232329E-02 after 1614 steps, step: 0.21672E-02 mylbfgs> Energy and RMS force= -1036.114224 0.1701182035E-02 after 1615 steps, step: 0.81703E-03 mylbfgs> Energy and RMS force= -1036.114229 0.1657828001E-02 after 1616 steps, step: 0.14393E-02 mylbfgs> Energy and RMS force= -1036.114235 0.2025952683E-02 after 1617 steps, step: 0.25101E-02 mylbfgs> Energy and RMS force= -1036.114239 0.3102869838E-02 after 1618 steps, step: 0.38794E-02 mylbfgs> Energy and RMS force= -1036.114244 0.1570583786E-02 after 1619 steps, step: 0.15325E-02 mylbfgs> Energy and RMS force= -1036.114249 0.1559392945E-02 after 1620 steps, step: 0.15089E-02 mylbfgs> Energy and RMS force= -1036.114253 0.1827243556E-02 after 1621 steps, step: 0.19623E-02 mylbfgs> Energy and RMS force= -1036.114257 0.4356590205E-02 after 1622 steps, step: 0.39410E-02 mylbfgs> Energy and RMS force= -1036.114265 0.1685695666E-02 after 1623 steps, step: 0.13248E-02 mylbfgs> Energy and RMS force= -1036.114268 0.1299149726E-02 after 1624 steps, step: 0.75575E-03 mylbfgs> Energy and RMS force= -1036.114273 0.1569804209E-02 after 1625 steps, step: 0.12973E-02 mylbfgs> Energy and RMS force= -1036.114278 0.2209883233E-02 after 1626 steps, step: 0.18969E-02 mylbfgs> Energy and RMS force= -1036.114283 0.1897903777E-02 after 1627 steps, step: 0.31036E-02 mylbfgs> Energy and RMS force= -1036.114287 0.1307318864E-02 after 1628 steps, step: 0.94597E-03 mylbfgs> Energy and RMS force= -1036.114292 0.1612598837E-02 after 1629 steps, step: 0.13596E-02 mylbfgs> Energy and RMS force= -1036.114296 0.2088942629E-02 after 1630 steps, step: 0.13569E-02 mylbfgs> Energy and RMS force= -1036.114301 0.1471032276E-02 after 1631 steps, step: 0.19468E-02 mylbfgs> Energy and RMS force= -1036.114305 0.2322785755E-02 after 1632 steps, step: 0.26388E-02 mylbfgs> Energy and RMS force= -1036.114309 0.1515116903E-02 after 1633 steps, step: 0.14079E-02 mylbfgs> Energy and RMS force= -1036.114312 0.1404179658E-02 after 1634 steps, step: 0.52893E-03 mylbfgs> Energy and RMS force= -1036.114317 0.2391793646E-02 after 1635 steps, step: 0.20059E-02 mylbfgs> Energy and RMS force= -1036.114321 0.2129056672E-02 after 1636 steps, step: 0.17826E-02 mylbfgs> Energy and RMS force= -1036.114324 0.1343114644E-02 after 1637 steps, step: 0.59385E-03 mylbfgs> Energy and RMS force= -1036.114328 0.1169875526E-02 after 1638 steps, step: 0.15762E-02 mylbfgs> Energy and RMS force= -1036.114331 0.1563576254E-02 after 1639 steps, step: 0.12687E-02 mylbfgs> Energy and RMS force= -1036.114335 0.1536712954E-02 after 1640 steps, step: 0.24470E-02 mylbfgs> Energy and RMS force= -1036.114339 0.1470636830E-02 after 1641 steps, step: 0.12971E-02 mylbfgs> Energy and RMS force= -1036.114342 0.1352473221E-02 after 1642 steps, step: 0.10827E-02 mylbfgs> Energy and RMS force= -1036.114346 0.1686253461E-02 after 1643 steps, step: 0.13529E-02 mylbfgs> Energy and RMS force= -1036.114350 0.1749360239E-02 after 1644 steps, step: 0.14782E-02 mylbfgs> Energy and RMS force= -1036.114353 0.1326549359E-02 after 1645 steps, step: 0.12312E-02 mylbfgs> Energy and RMS force= -1036.114357 0.1392023950E-02 after 1646 steps, step: 0.17980E-02 mylbfgs> Energy and RMS force= -1036.114360 0.2311659382E-02 after 1647 steps, step: 0.19796E-02 mylbfgs> Energy and RMS force= -1036.114364 0.1372989366E-02 after 1648 steps, step: 0.12924E-02 mylbfgs> Energy and RMS force= -1036.114368 0.1234482578E-02 after 1649 steps, step: 0.15376E-02 mylbfgs> Energy and RMS force= -1036.114371 0.1538200435E-02 after 1650 steps, step: 0.13698E-02 mylbfgs> Energy and RMS force= -1036.114375 0.2282745092E-02 after 1651 steps, step: 0.27624E-02 mylbfgs> Energy and RMS force= -1036.114379 0.1378181003E-02 after 1652 steps, step: 0.10646E-02 mylbfgs> Energy and RMS force= -1036.114382 0.1306083545E-02 after 1653 steps, step: 0.92599E-03 mylbfgs> Energy and RMS force= -1036.114386 0.1658137555E-02 after 1654 steps, step: 0.12012E-02 mylbfgs> Energy and RMS force= -1036.114390 0.2191578940E-02 after 1655 steps, step: 0.19877E-02 mylbfgs> Energy and RMS force= -1036.114393 0.1290746966E-02 after 1656 steps, step: 0.94189E-03 mylbfgs> Energy and RMS force= -1036.114396 0.1204599249E-02 after 1657 steps, step: 0.11776E-02 mylbfgs> Energy and RMS force= -1036.114399 0.1457075432E-02 after 1658 steps, step: 0.11670E-02 mylbfgs> Energy and RMS force= -1036.114403 0.1939270263E-02 after 1659 steps, step: 0.25240E-02 mylbfgs> Energy and RMS force= -1036.114406 0.1389050553E-02 after 1660 steps, step: 0.11735E-02 mylbfgs> Energy and RMS force= -1036.114409 0.1248833030E-02 after 1661 steps, step: 0.78613E-03 mylbfgs> Energy and RMS force= -1036.114412 0.1516102472E-02 after 1662 steps, step: 0.10955E-02 mylbfgs> Energy and RMS force= -1036.114416 0.1825247533E-02 after 1663 steps, step: 0.17586E-02 mylbfgs> Energy and RMS force= -1036.114419 0.1295547784E-02 after 1664 steps, step: 0.13104E-02 mylbfgs> Energy and RMS force= -1036.114423 0.1333535036E-02 after 1665 steps, step: 0.19753E-02 mylbfgs> Energy and RMS force= -1036.114425 0.1628743904E-02 after 1666 steps, step: 0.14359E-02 mylbfgs> Energy and RMS force= -1036.114428 0.1295999109E-02 after 1667 steps, step: 0.13425E-02 mylbfgs> Energy and RMS force= -1036.114432 0.1731034308E-02 after 1668 steps, step: 0.23355E-02 mylbfgs> Energy and RMS force= -1036.114436 0.1601962130E-02 after 1669 steps, step: 0.17057E-02 mylbfgs> Energy and RMS force= -1036.114438 0.1362716937E-02 after 1670 steps, step: 0.10205E-02 mylbfgs> Energy and RMS force= -1036.114443 0.1705821822E-02 after 1671 steps, step: 0.27936E-02 mylbfgs> Energy and RMS force= -1036.114446 0.2231812377E-02 after 1672 steps, step: 0.20167E-02 mylbfgs> Energy and RMS force= -1036.114448 0.1363100433E-02 after 1673 steps, step: 0.60151E-03 mylbfgs> Energy and RMS force= -1036.114452 0.1074963191E-02 after 1674 steps, step: 0.18253E-02 mylbfgs> Energy and RMS force= -1036.114454 0.1177179234E-02 after 1675 steps, step: 0.11430E-02 mylbfgs> Energy and RMS force= -1036.114455 0.3299007618E-02 after 1676 steps, step: 0.25742E-02 mylbfgs> Energy and RMS force= -1036.114459 0.1065405071E-02 after 1677 steps, step: 0.55953E-03 mylbfgs> Energy and RMS force= -1036.114461 0.8868859244E-03 after 1678 steps, step: 0.30307E-03 mylbfgs> Energy and RMS force= -1036.114464 0.1209535035E-02 after 1679 steps, step: 0.85517E-03 mylbfgs> Energy and RMS force= -1036.114467 0.1665411404E-02 after 1680 steps, step: 0.15460E-02 mylbfgs> Energy and RMS force= -1036.114470 0.1612454894E-02 after 1681 steps, step: 0.27276E-02 mylbfgs> Energy and RMS force= -1036.114473 0.9479641165E-03 after 1682 steps, step: 0.76403E-03 mylbfgs> Energy and RMS force= -1036.114476 0.1198516901E-02 after 1683 steps, step: 0.95439E-03 mylbfgs> Energy and RMS force= -1036.114478 0.1501526739E-02 after 1684 steps, step: 0.98800E-03 mylbfgs> Energy and RMS force= -1036.114481 0.1429498179E-02 after 1685 steps, step: 0.16940E-02 mylbfgs> Energy and RMS force= -1036.114483 0.1011091078E-02 after 1686 steps, step: 0.76984E-03 mylbfgs> Energy and RMS force= -1036.114485 0.1118362133E-02 after 1687 steps, step: 0.75296E-03 mylbfgs> Energy and RMS force= -1036.114487 0.1324074709E-02 after 1688 steps, step: 0.92956E-03 mylbfgs> Energy and RMS force= -1036.114490 0.2394301228E-02 after 1689 steps, step: 0.22351E-02 mylbfgs> Energy and RMS force= -1036.114493 0.1103502489E-02 after 1690 steps, step: 0.92540E-03 mylbfgs> Energy and RMS force= -1036.114495 0.1015821323E-02 after 1691 steps, step: 0.70888E-03 mylbfgs> Energy and RMS force= -1036.114497 0.1228774349E-02 after 1692 steps, step: 0.11791E-02 mylbfgs> Energy and RMS force= -1036.114499 0.2471254018E-02 after 1693 steps, step: 0.21757E-02 mylbfgs> Energy and RMS force= -1036.114502 0.1152878088E-02 after 1694 steps, step: 0.11398E-02 mylbfgs> Energy and RMS force= -1036.114504 0.9062298480E-03 after 1695 steps, step: 0.81050E-03 mylbfgs> Energy and RMS force= -1036.114506 0.1149535002E-02 after 1696 steps, step: 0.10614E-02 mylbfgs> Energy and RMS force= -1036.114509 0.1721097274E-02 after 1697 steps, step: 0.19078E-02 mylbfgs> Energy and RMS force= -1036.114512 0.1384569113E-02 after 1698 steps, step: 0.22140E-02 mylbfgs> Energy and RMS force= -1036.114514 0.9082268554E-03 after 1699 steps, step: 0.85567E-03 mylbfgs> Energy and RMS force= -1036.114516 0.1135464222E-02 after 1700 steps, step: 0.10273E-02 mylbfgs> Energy and RMS force= -1036.114518 0.1242550056E-02 after 1701 steps, step: 0.75184E-03 mylbfgs> Energy and RMS force= -1036.114520 0.1055739295E-02 after 1702 steps, step: 0.10849E-02 mylbfgs> Energy and RMS force= -1036.114522 0.2168728583E-02 after 1703 steps, step: 0.23190E-02 mylbfgs> Energy and RMS force= -1036.114524 0.9881147323E-03 after 1704 steps, step: 0.61393E-03 mylbfgs> Energy and RMS force= -1036.114525 0.8785189697E-03 after 1705 steps, step: 0.21518E-03 mylbfgs> Energy and RMS force= -1036.114527 0.9981243424E-03 after 1706 steps, step: 0.10722E-02 mylbfgs> Energy and RMS force= -1036.114528 0.2183693556E-02 after 1707 steps, step: 0.15491E-02 mylbfgs> Energy and RMS force= -1036.114530 0.1024131999E-02 after 1708 steps, step: 0.51296E-03 mylbfgs> Energy and RMS force= -1036.114531 0.7640419834E-03 after 1709 steps, step: 0.89073E-03 mylbfgs> Energy and RMS force= -1036.114533 0.9704804421E-03 after 1710 steps, step: 0.10898E-02 mylbfgs> Energy and RMS force= -1036.114535 0.1082828042E-02 after 1711 steps, step: 0.14224E-02 mylbfgs> Energy and RMS force= -1036.114534 0.4021935949E-02 after 1712 steps, step: 0.33342E-02 mylbfgs> Energy and RMS force= -1036.114540 0.9871989879E-03 after 1713 steps, step: 0.48650E-03 mylbfgs> Energy and RMS force= -1036.114541 0.7267535813E-03 after 1714 steps, step: 0.31559E-03 mylbfgs> Energy and RMS force= -1036.114543 0.9456336810E-03 after 1715 steps, step: 0.74359E-03 mylbfgs> Energy and RMS force= -1036.114546 0.1160452301E-02 after 1716 steps, step: 0.11290E-02 mylbfgs> Energy and RMS force= -1036.114546 0.2945990375E-02 after 1717 steps, step: 0.29548E-02 mylbfgs> Energy and RMS force= -1036.114550 0.7823198460E-03 after 1718 steps, step: 0.49737E-03 mylbfgs> Energy and RMS force= -1036.114551 0.7240773702E-03 after 1719 steps, step: 0.31734E-03 mylbfgs> Energy and RMS force= -1036.114552 0.9383374071E-03 after 1720 steps, step: 0.99322E-03 mylbfgs> Energy and RMS force= -1036.114554 0.2137879528E-02 after 1721 steps, step: 0.16904E-02 mylbfgs> Energy and RMS force= -1036.114556 0.9650259565E-03 after 1722 steps, step: 0.11062E-02 mylbfgs> Energy and RMS force= -1036.114558 0.7132740940E-03 after 1723 steps, step: 0.76098E-03 mylbfgs> Energy and RMS force= -1036.114559 0.8271013751E-03 after 1724 steps, step: 0.77570E-03 mylbfgs> Energy and RMS force= -1036.114560 0.1572293932E-02 after 1725 steps, step: 0.11918E-02 mylbfgs> Energy and RMS force= -1036.114562 0.8298897724E-03 after 1726 steps, step: 0.58580E-03 mylbfgs> Energy and RMS force= -1036.114563 0.6612407575E-03 after 1727 steps, step: 0.55130E-03 mylbfgs> Energy and RMS force= -1036.114564 0.8127963396E-03 after 1728 steps, step: 0.58427E-03 mylbfgs> Energy and RMS force= -1036.114565 0.1564652303E-02 after 1729 steps, step: 0.98833E-03 mylbfgs> Energy and RMS force= -1036.114567 0.7676810708E-03 after 1730 steps, step: 0.43150E-03 mylbfgs> Energy and RMS force= -1036.114568 0.6558489391E-03 after 1731 steps, step: 0.60806E-03 mylbfgs> Energy and RMS force= -1036.114569 0.7795998822E-03 after 1732 steps, step: 0.61579E-03 mylbfgs> Energy and RMS force= -1036.114570 0.1348627981E-02 after 1733 steps, step: 0.12274E-02 mylbfgs> Energy and RMS force= -1036.114572 0.8551960950E-03 after 1734 steps, step: 0.11218E-02 mylbfgs> Energy and RMS force= -1036.114573 0.6330359811E-03 after 1735 steps, step: 0.49960E-03 mylbfgs> Energy and RMS force= -1036.114574 0.9552352805E-03 after 1736 steps, step: 0.76657E-03 mylbfgs> Energy and RMS force= -1036.114575 0.1073838426E-02 after 1737 steps, step: 0.75563E-03 mylbfgs> Energy and RMS force= -1036.114576 0.8600965785E-03 after 1738 steps, step: 0.46671E-03 mylbfgs> Energy and RMS force= -1036.114578 0.1164387627E-02 after 1739 steps, step: 0.15502E-02 mylbfgs> Energy and RMS force= -1036.114578 0.1048540784E-02 after 1740 steps, step: 0.57103E-03 mylbfgs> Energy and RMS force= -1036.114579 0.7631830803E-03 after 1741 steps, step: 0.23999E-03 mylbfgs> Energy and RMS force= -1036.114581 0.6485342071E-03 after 1742 steps, step: 0.11201E-02 mylbfgs> Energy and RMS force= -1036.114582 0.8087284416E-03 after 1743 steps, step: 0.58409E-03 mylbfgs> Energy and RMS force= -1036.114583 0.7606997394E-03 after 1744 steps, step: 0.12433E-02 mylbfgs> Energy and RMS force= -1036.114584 0.1186453536E-02 after 1745 steps, step: 0.71576E-03 mylbfgs> Energy and RMS force= -1036.114585 0.6497772764E-03 after 1746 steps, step: 0.39182E-03 mylbfgs> Energy and RMS force= -1036.114585 0.5222877289E-03 after 1747 steps, step: 0.43158E-03 mylbfgs> Energy and RMS force= -1036.114586 0.6248921405E-03 after 1748 steps, step: 0.51761E-03 mylbfgs> Energy and RMS force= -1036.114587 0.1386846063E-02 after 1749 steps, step: 0.10995E-02 mylbfgs> Energy and RMS force= -1036.114588 0.6184698300E-03 after 1750 steps, step: 0.52278E-03 mylbfgs> Energy and RMS force= -1036.114588 0.5281294973E-03 after 1751 steps, step: 0.36767E-03 mylbfgs> Energy and RMS force= -1036.114589 0.6705576996E-03 after 1752 steps, step: 0.60775E-03 mylbfgs> Energy and RMS force= -1036.114590 0.1169465342E-02 after 1753 steps, step: 0.74051E-03 mylbfgs> Energy and RMS force= -1036.114591 0.6347774135E-03 after 1754 steps, step: 0.46561E-03 mylbfgs> Energy and RMS force= -1036.114592 0.4647350047E-03 after 1755 steps, step: 0.28878E-03 mylbfgs> Energy and RMS force= -1036.114592 0.5969241811E-03 after 1756 steps, step: 0.30943E-03 mylbfgs> Energy and RMS force= -1036.114593 0.8161361621E-03 after 1757 steps, step: 0.48446E-03 mylbfgs> Energy and RMS force= -1036.114593 0.5143918740E-03 after 1758 steps, step: 0.34884E-03 mylbfgs> Energy and RMS force= -1036.114594 0.4764375549E-03 after 1759 steps, step: 0.63407E-03 mylbfgs> Energy and RMS force= -1036.114594 0.6223080029E-03 after 1760 steps, step: 0.44654E-03 mylbfgs> Energy and RMS force= -1036.114595 0.5501842828E-03 after 1761 steps, step: 0.57474E-03 mylbfgs> Energy and RMS force= -1036.114595 0.6903504455E-03 after 1762 steps, step: 0.59890E-03 mylbfgs> Energy and RMS force= -1036.114596 0.4720031428E-03 after 1763 steps, step: 0.37320E-03 mylbfgs> Energy and RMS force= -1036.114596 0.4797329294E-03 after 1764 steps, step: 0.30686E-03 mylbfgs> Energy and RMS force= -1036.114597 0.7217744572E-03 after 1765 steps, step: 0.59572E-03 mylbfgs> Energy and RMS force= -1036.114597 0.5540618817E-03 after 1766 steps, step: 0.51267E-03 mylbfgs> Energy and RMS force= -1036.114598 0.4331821073E-03 after 1767 steps, step: 0.28803E-03 mylbfgs> Energy and RMS force= -1036.114598 0.5016086020E-03 after 1768 steps, step: 0.45996E-03 mylbfgs> Energy and RMS force= -1036.114599 0.6832995372E-03 after 1769 steps, step: 0.36107E-03 mylbfgs> Energy and RMS force= -1036.114599 0.4847239327E-03 after 1770 steps, step: 0.25990E-03 mylbfgs> Energy and RMS force= -1036.114599 0.4696853557E-03 after 1771 steps, step: 0.54778E-03 mylbfgs> Energy and RMS force= -1036.114600 0.5817395699E-03 after 1772 steps, step: 0.28436E-03 mylbfgs> Energy and RMS force= -1036.114600 0.5122944275E-03 after 1773 steps, step: 0.29671E-03 mylbfgs> Energy and RMS force= -1036.114601 0.9741627352E-03 after 1774 steps, step: 0.69130E-03 mylbfgs> Energy and RMS force= -1036.114601 0.4861072844E-03 after 1775 steps, step: 0.40221E-03 mylbfgs> Energy and RMS force= -1036.114601 0.4003598912E-03 after 1776 steps, step: 0.16113E-03 mylbfgs> Energy and RMS force= -1036.114602 0.4492727900E-03 after 1777 steps, step: 0.44251E-03 mylbfgs> Energy and RMS force= -1036.114602 0.1159601749E-02 after 1778 steps, step: 0.54346E-03 mylbfgs> Energy and RMS force= -1036.114603 0.4544500556E-03 after 1779 steps, step: 0.12045E-03 mylbfgs> Energy and RMS force= -1036.114603 0.3105915532E-03 after 1780 steps, step: 0.19947E-03 mylbfgs> Energy and RMS force= -1036.114603 0.4069155254E-03 after 1781 steps, step: 0.36660E-03 mylbfgs> Energy and RMS force= -1036.114604 0.4537560748E-03 after 1782 steps, step: 0.42427E-03 mylbfgs> Energy and RMS force= -1036.114603 0.1803297028E-02 after 1783 steps, step: 0.10430E-02 mylbfgs> Energy and RMS force= -1036.114604 0.3986639329E-03 after 1784 steps, step: 0.31823E-03 mylbfgs> Energy and RMS force= -1036.114605 0.3046987008E-03 after 1785 steps, step: 0.14148E-03 mylbfgs> Energy and RMS force= -1036.114605 0.3965603579E-03 after 1786 steps, step: 0.34798E-03 mylbfgs> Energy and RMS force= -1036.114606 0.5940889168E-03 after 1787 steps, step: 0.43811E-03 mylbfgs> Energy and RMS force= -1036.114606 0.5455008665E-03 after 1788 steps, step: 0.80641E-03 mylbfgs> Energy and RMS force= -1036.114606 0.3647269109E-03 after 1789 steps, step: 0.32847E-03 mylbfgs> Energy and RMS force= -1036.114607 0.4422011691E-03 after 1790 steps, step: 0.44066E-03 mylbfgs> Energy and RMS force= -1036.114607 0.6203815879E-03 after 1791 steps, step: 0.31582E-03 mylbfgs> Energy and RMS force= -1036.114607 0.4090034915E-03 after 1792 steps, step: 0.27152E-03 mylbfgs> Energy and RMS force= -1036.114608 0.4388668294E-03 after 1793 steps, step: 0.39491E-03 mylbfgs> Energy and RMS force= -1036.114608 0.5265443302E-03 after 1794 steps, step: 0.31716E-03 mylbfgs> Energy and RMS force= -1036.114608 0.3820093504E-03 after 1795 steps, step: 0.11597E-03 mylbfgs> Energy and RMS force= -1036.114609 0.3541409434E-03 after 1796 steps, step: 0.37413E-03 mylbfgs> Energy and RMS force= -1036.114609 0.5226873944E-03 after 1797 steps, step: 0.31297E-03 mylbfgs> Energy and RMS force= -1036.114609 0.4348275981E-03 after 1798 steps, step: 0.28602E-03 mylbfgs> Energy and RMS force= -1036.114610 0.6596182021E-03 after 1799 steps, step: 0.68755E-03 mylbfgs> Energy and RMS force= -1036.114610 0.5919447767E-03 after 1800 steps, step: 0.39122E-03 mylbfgs> Energy and RMS force= -1036.114610 0.4190778141E-03 after 1801 steps, step: 0.15103E-03 mylbfgs> Energy and RMS force= -1036.114611 0.3712032680E-03 after 1802 steps, step: 0.42002E-03 mylbfgs> Energy and RMS force= -1036.114611 0.5636132070E-03 after 1803 steps, step: 0.42825E-03 mylbfgs> Energy and RMS force= -1036.114612 0.4404120783E-03 after 1804 steps, step: 0.64635E-03 mylbfgs> Energy and RMS force= -1036.114612 0.5381688021E-03 after 1805 steps, step: 0.57704E-03 mylbfgs> Energy and RMS force= -1036.114612 0.3952662201E-03 after 1806 steps, step: 0.40709E-03 mylbfgs> Energy and RMS force= -1036.114613 0.4097594507E-03 after 1807 steps, step: 0.25685E-03 mylbfgs> Energy and RMS force= -1036.114613 0.6408329056E-03 after 1808 steps, step: 0.47342E-03 mylbfgs> Energy and RMS force= -1036.114613 0.4306685224E-03 after 1809 steps, step: 0.28469E-03 mylbfgs> Energy and RMS force= -1036.114614 0.4081269131E-03 after 1810 steps, step: 0.28568E-03 mylbfgs> Energy and RMS force= -1036.114614 0.5228893443E-03 after 1811 steps, step: 0.60392E-03 mylbfgs> Energy and RMS force= -1036.114614 0.8569050402E-03 after 1812 steps, step: 0.88750E-03 mylbfgs> Energy and RMS force= -1036.114615 0.4311770507E-03 after 1813 steps, step: 0.34845E-03 mylbfgs> Energy and RMS force= -1036.114615 0.3775054122E-03 after 1814 steps, step: 0.47022E-03 mylbfgs> Energy and RMS force= -1036.114616 0.4248024060E-03 after 1815 steps, step: 0.32180E-03 mylbfgs> Energy and RMS force= -1036.114616 0.8017983438E-03 after 1816 steps, step: 0.64034E-03 mylbfgs> Energy and RMS force= -1036.114616 0.4704475380E-03 after 1817 steps, step: 0.59563E-03 mylbfgs> Energy and RMS force= -1036.114617 0.3181224022E-03 after 1818 steps, step: 0.18006E-03 mylbfgs> Energy and RMS force= -1036.114617 0.4164605409E-03 after 1819 steps, step: 0.43712E-03 mylbfgs> Energy and RMS force= -1036.114617 0.6438352830E-03 after 1820 steps, step: 0.40252E-03 mylbfgs> Energy and RMS force= -1036.114618 0.4271894073E-03 after 1821 steps, step: 0.25638E-03 mylbfgs> Energy and RMS force= -1036.114618 0.3434035195E-03 after 1822 steps, step: 0.60268E-03 mylbfgs> Energy and RMS force= -1036.114618 0.4392750385E-03 after 1823 steps, step: 0.26519E-03 mylbfgs> Energy and RMS force= -1036.114618 0.3977732162E-03 after 1824 steps, step: 0.31347E-03 mylbfgs> Energy and RMS force= -1036.114619 0.1036434450E-02 after 1825 steps, step: 0.94793E-03 mylbfgs> Energy and RMS force= -1036.114619 0.3312391589E-03 after 1826 steps, step: 0.32066E-03 mylbfgs> Energy and RMS force= -1036.114619 0.2898497062E-03 after 1827 steps, step: 0.81226E-04 mylbfgs> Energy and RMS force= -1036.114620 0.3896194249E-03 after 1828 steps, step: 0.36403E-03 mylbfgs> Energy and RMS force= -1036.114620 0.1094710071E-02 after 1829 steps, step: 0.74869E-03 mylbfgs> Energy and RMS force= -1036.114620 0.4224252811E-03 after 1830 steps, step: 0.12697E-03 mylbfgs> Energy and RMS force= -1036.114620 0.2862138076E-03 after 1831 steps, step: 0.27182E-03 mylbfgs> Energy and RMS force= -1036.114621 0.3709621714E-03 after 1832 steps, step: 0.46148E-03 mylbfgs> Energy and RMS force= -1036.114621 0.3850678715E-03 after 1833 steps, step: 0.45344E-03 mylbfgs> Energy and RMS force= -1036.114621 0.1604554967E-02 after 1834 steps, step: 0.10222E-02 mylbfgs> Energy and RMS force= -1036.114622 0.3350766829E-03 after 1835 steps, step: 0.23055E-03 mylbfgs> Energy and RMS force= -1036.114622 0.2323569920E-03 after 1836 steps, step: 0.15820E-03 mylbfgs> Energy and RMS force= -1036.114622 0.2922422792E-03 after 1837 steps, step: 0.29204E-03 mylbfgs> Energy and RMS force= -1036.114622 0.3937192675E-03 after 1838 steps, step: 0.34334E-03 mylbfgs> Energy and RMS force= -1036.114623 0.6301510633E-03 after 1839 steps, step: 0.84369E-03 mylbfgs> Energy and RMS force= -1036.114623 0.2705167854E-03 after 1840 steps, step: 0.15566E-03 mylbfgs> Energy and RMS force= -1036.114623 0.2983954507E-03 after 1841 steps, step: 0.13755E-03 mylbfgs> Energy and RMS force= -1036.114623 0.3635612069E-03 after 1842 steps, step: 0.23949E-03 mylbfgs> Energy and RMS force= -1036.114623 0.1179150916E-02 after 1843 steps, step: 0.72070E-03 mylbfgs> Energy and RMS force= -1036.114624 0.3151705131E-03 after 1844 steps, step: 0.14686E-03 mylbfgs> Energy and RMS force= -1036.114624 0.2297602816E-03 after 1845 steps, step: 0.10342E-03 mylbfgs> Energy and RMS force= -1036.114624 0.2889588466E-03 after 1846 steps, step: 0.27493E-03 mylbfgs> Energy and RMS force= -1036.114624 0.4216550891E-03 after 1847 steps, step: 0.34464E-03 mylbfgs> Energy and RMS force= -1036.114624 0.3752111071E-03 after 1848 steps, step: 0.62067E-03 mylbfgs> Energy and RMS force= -1036.114625 0.2730883660E-03 after 1849 steps, step: 0.25918E-03 mylbfgs> Energy and RMS force= -1036.114625 0.3497517360E-03 after 1850 steps, step: 0.41880E-03 mylbfgs> Energy and RMS force= -1036.114625 0.4924878276E-03 after 1851 steps, step: 0.38855E-03 mylbfgs> Energy and RMS force= -1036.114625 0.3579899704E-03 after 1852 steps, step: 0.35263E-03 mylbfgs> Energy and RMS force= -1036.114626 0.3943987750E-03 after 1853 steps, step: 0.80031E-03 mylbfgs> Energy and RMS force= -1036.114626 0.4735919062E-03 after 1854 steps, step: 0.47654E-03 mylbfgs> Energy and RMS force= -1036.114626 0.3813774013E-03 after 1855 steps, step: 0.21225E-03 mylbfgs> Energy and RMS force= -1036.114626 0.4754927608E-03 after 1856 steps, step: 0.80197E-03 mylbfgs> Energy and RMS force= -1036.114627 0.6506673071E-03 after 1857 steps, step: 0.50293E-03 mylbfgs> Energy and RMS force= -1036.114627 0.4249164735E-03 after 1858 steps, step: 0.12002E-03 mylbfgs> Energy and RMS force= -1036.114627 0.3278177907E-03 after 1859 steps, step: 0.47136E-03 mylbfgs> Energy and RMS force= -1036.114628 0.3733734144E-03 after 1860 steps, step: 0.37765E-03 mylbfgs> Energy and RMS force= -1036.114628 0.1062787210E-02 after 1861 steps, step: 0.11007E-02 mylbfgs> Energy and RMS force= -1036.114628 0.3588211561E-03 after 1862 steps, step: 0.18678E-03 mylbfgs> Energy and RMS force= -1036.114628 0.3180366635E-03 after 1863 steps, step: 0.10330E-03 mylbfgs> Energy and RMS force= -1036.114629 0.4082734831E-03 after 1864 steps, step: 0.43040E-03 mylbfgs> Energy and RMS force= -1036.114629 0.6503256466E-03 after 1865 steps, step: 0.70671E-03 mylbfgs> Energy and RMS force= -1036.114630 0.4095282324E-03 after 1866 steps, step: 0.91283E-03 mylbfgs> Energy and RMS force= -1036.114630 0.3095458127E-03 after 1867 steps, step: 0.30398E-03 mylbfgs> Energy and RMS force= -1036.114630 0.4537148460E-03 after 1868 steps, step: 0.48164E-03 mylbfgs> Energy and RMS force= -1036.114630 0.4995243783E-03 after 1869 steps, step: 0.33052E-03 mylbfgs> Energy and RMS force= -1036.114631 0.3956248664E-03 after 1870 steps, step: 0.31019E-03 mylbfgs> Energy and RMS force= -1036.114631 0.6436332869E-03 after 1871 steps, step: 0.69795E-03 mylbfgs> Energy and RMS force= -1036.114631 0.3698278479E-03 after 1872 steps, step: 0.20662E-03 mylbfgs> Energy and RMS force= -1036.114631 0.3217019836E-03 after 1873 steps, step: 0.10220E-03 mylbfgs> Energy and RMS force= -1036.114632 0.4081608264E-03 after 1874 steps, step: 0.53685E-03 mylbfgs> Energy and RMS force= -1036.114632 0.7905783022E-03 after 1875 steps, step: 0.51634E-03 mylbfgs> Energy and RMS force= -1036.114632 0.3714136484E-03 after 1876 steps, step: 0.12412E-03 mylbfgs> Energy and RMS force= -1036.114632 0.2562170758E-03 after 1877 steps, step: 0.27107E-03 mylbfgs> Energy and RMS force= -1036.114633 0.3582934522E-03 after 1878 steps, step: 0.39729E-03 mylbfgs> Energy and RMS force= -1036.114633 0.3717742160E-03 after 1879 steps, step: 0.47513E-03 mylbfgs> Energy and RMS force= -1036.114633 0.1029322816E-02 after 1880 steps, step: 0.83958E-03 mylbfgs> Energy and RMS force= -1036.114633 0.2801620446E-03 after 1881 steps, step: 0.28757E-03 mylbfgs> Energy and RMS force= -1036.114634 0.2062210616E-03 after 1882 steps, step: 0.14196E-03 mylbfgs> Energy and RMS force= -1036.114634 0.2566912602E-03 after 1883 steps, step: 0.15931E-03 mylbfgs> Energy and RMS force= -1036.114634 0.4698062440E-03 after 1884 steps, step: 0.32968E-03 mylbfgs> Energy and RMS force= -1036.114634 0.3389526146E-03 after 1885 steps, step: 0.50803E-03 mylbfgs> Energy and RMS force= -1036.114634 0.2762002817E-03 after 1886 steps, step: 0.44332E-03 mylbfgs> Energy and RMS force= -1036.114635 0.4125824119E-03 after 1887 steps, step: 0.68932E-03 mylbfgs> Energy and RMS force= -1036.114635 0.3190323864E-03 after 1888 steps, step: 0.21990E-03 mylbfgs> Energy and RMS force= -1036.114635 0.3041097407E-03 after 1889 steps, step: 0.28882E-03 mylbfgs> Energy and RMS force= -1036.114635 0.4142715002E-03 after 1890 steps, step: 0.55244E-03 mylbfgs> Energy and RMS force= -1036.114635 0.4249253548E-03 after 1891 steps, step: 0.48424E-03 mylbfgs> Energy and RMS force= -1036.114635 0.2891190814E-03 after 1892 steps, step: 0.15475E-03 mylbfgs> Energy and RMS force= -1036.114636 0.2944443590E-03 after 1893 steps, step: 0.52109E-03 mylbfgs> Energy and RMS force= -1036.114636 0.3355025496E-03 after 1894 steps, step: 0.32873E-03 mylbfgs> Energy and RMS force= -1036.114636 0.4234244825E-03 after 1895 steps, step: 0.74978E-03 mylbfgs> Energy and RMS force= -1036.114636 0.3031691938E-03 after 1896 steps, step: 0.26296E-03 mylbfgs> Energy and RMS force= -1036.114636 0.3061433868E-03 after 1897 steps, step: 0.25601E-03 mylbfgs> Energy and RMS force= -1036.114637 0.3673291394E-03 after 1898 steps, step: 0.35468E-03 mylbfgs> Energy and RMS force= -1036.114637 0.4978927472E-03 after 1899 steps, step: 0.54113E-03 mylbfgs> Energy and RMS force= -1036.114637 0.2676005917E-03 after 1900 steps, step: 0.14632E-03 mylbfgs> Energy and RMS force= -1036.114637 0.2770606356E-03 after 1901 steps, step: 0.29564E-03 mylbfgs> Energy and RMS force= -1036.114637 0.3138301257E-03 after 1902 steps, step: 0.29644E-03 mylbfgs> Energy and RMS force= -1036.114638 0.6504630397E-03 after 1903 steps, step: 0.66524E-03 mylbfgs> Energy and RMS force= -1036.114638 0.2904276783E-03 after 1904 steps, step: 0.50363E-03 mylbfgs> Energy and RMS force= -1036.114638 0.2371011134E-03 after 1905 steps, step: 0.10651E-03 mylbfgs> Energy and RMS force= -1036.114638 0.3386645555E-03 after 1906 steps, step: 0.25811E-03 mylbfgs> Energy and RMS force= -1036.114638 0.6232910537E-03 after 1907 steps, step: 0.46051E-03 mylbfgs> Energy and RMS force= -1036.114639 0.3473026780E-03 after 1908 steps, step: 0.21622E-03 mylbfgs> Energy and RMS force= -1036.114639 0.2644610769E-03 after 1909 steps, step: 0.49383E-03 mylbfgs> Energy and RMS force= -1036.114639 0.2997245340E-03 after 1910 steps, step: 0.33260E-03 mylbfgs> Energy and RMS force= -1036.114639 0.5996638555E-03 after 1911 steps, step: 0.69733E-03 mylbfgs> Energy and RMS force= -1036.114639 0.3171560012E-03 after 1912 steps, step: 0.57405E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2328998764E-03 after 1913 steps, step: 0.14966E-03 mylbfgs> Energy and RMS force= -1036.114640 0.3289420993E-03 after 1914 steps, step: 0.28432E-03 mylbfgs> Energy and RMS force= -1036.114640 0.5130202314E-03 after 1915 steps, step: 0.35018E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2938028395E-03 after 1916 steps, step: 0.14015E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2312428241E-03 after 1917 steps, step: 0.47864E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2562973583E-03 after 1918 steps, step: 0.26804E-03 mylbfgs> Energy and RMS force= -1036.114640 0.6049393007E-03 after 1919 steps, step: 0.67867E-03 mylbfgs> Energy and RMS force= -1036.114641 0.2564951657E-03 after 1920 steps, step: 0.43789E-03 mylbfgs> Energy and RMS force= -1036.114641 0.1974671424E-03 after 1921 steps, step: 0.10983E-03 mylbfgs> Energy and RMS force= -1036.114641 0.2620421044E-03 after 1922 steps, step: 0.19063E-03 mylbfgs> Energy and RMS force= -1036.114641 0.5990308224E-03 after 1923 steps, step: 0.42835E-03 mylbfgs> Energy and RMS force= -1036.114641 0.2561559541E-03 after 1924 steps, step: 0.12000E-03 mylbfgs> Energy and RMS force= -1036.114641 0.1874641634E-03 after 1925 steps, step: 0.29397E-03 mylbfgs> Energy and RMS force= -1036.114641 0.2397335601E-03 after 1926 steps, step: 0.35721E-03 mylbfgs> Energy and RMS force= -1036.114642 0.2638212346E-03 after 1927 steps, step: 0.40802E-03 mylbfgs> Energy and RMS force= -1036.114641 0.1055778040E-02 after 1928 steps, step: 0.87920E-03 mylbfgs> Energy and RMS force= -1036.114642 0.2483563668E-03 after 1929 steps, step: 0.17508E-03 mylbfgs> Energy and RMS force= -1036.114642 0.1714150559E-03 after 1930 steps, step: 0.10959E-03 mylbfgs> Energy and RMS force= -1036.114642 0.2274197656E-03 after 1931 steps, step: 0.16038E-03 mylbfgs> Energy and RMS force= -1036.114642 0.2652395456E-03 after 1932 steps, step: 0.33803E-03 mylbfgs> Energy and RMS force= -1036.114642 0.9232997039E-03 after 1933 steps, step: 0.99487E-03 mylbfgs> Energy and RMS force= -1036.114642 0.1927056588E-03 after 1934 steps, step: 0.18279E-03 mylbfgs> Energy and RMS force= -1036.114642 0.1690906704E-03 after 1935 steps, step: 0.77925E-04 mylbfgs> Energy and RMS force= -1036.114643 0.2301639831E-03 after 1936 steps, step: 0.29476E-03 mylbfgs> Energy and RMS force= -1036.114643 0.3652453018E-03 after 1937 steps, step: 0.33193E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2966760799E-03 after 1938 steps, step: 0.51515E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2028407327E-03 after 1939 steps, step: 0.10617E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2587707919E-03 after 1940 steps, step: 0.16697E-03 mylbfgs> Energy and RMS force= -1036.114643 0.3177276464E-03 after 1941 steps, step: 0.23135E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2572169142E-03 after 1942 steps, step: 0.39996E-03 mylbfgs> Energy and RMS force= -1036.114644 0.5030424738E-03 after 1943 steps, step: 0.64453E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2390878495E-03 after 1944 steps, step: 0.14214E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2172434589E-03 after 1945 steps, step: 0.61248E-04 mylbfgs> Energy and RMS force= -1036.114644 0.2596120557E-03 after 1946 steps, step: 0.21553E-03 mylbfgs> Energy and RMS force= -1036.114644 0.5393200886E-03 after 1947 steps, step: 0.35775E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2435646729E-03 after 1948 steps, step: 0.15477E-03 mylbfgs> Energy and RMS force= -1036.114644 0.1841809577E-03 after 1949 steps, step: 0.19228E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2222846412E-03 after 1950 steps, step: 0.23667E-03 mylbfgs> Energy and RMS force= -1036.114645 0.2995396031E-03 after 1951 steps, step: 0.33205E-03 mylbfgs> Energy and RMS force= -1036.114645 0.4499141655E-03 after 1952 steps, step: 0.57992E-03 mylbfgs> Energy and RMS force= -1036.114645 0.1871916515E-03 after 1953 steps, step: 0.94307E-04 mylbfgs> Energy and RMS force= -1036.114645 0.2005592024E-03 after 1954 steps, step: 0.11611E-03 mylbfgs> Energy and RMS force= -1036.114645 0.2414195759E-03 after 1955 steps, step: 0.17461E-03 mylbfgs> Energy and RMS force= -1036.114645 0.5515031724E-03 after 1956 steps, step: 0.51998E-03 mylbfgs> Energy and RMS force= -1036.114645 0.2358100293E-03 after 1957 steps, step: 0.32487E-03 mylbfgs> Energy and RMS force= -1036.114645 0.1887888283E-03 after 1958 steps, step: 0.23152E-03 mylbfgs> Energy and RMS force= -1036.114645 0.2321050218E-03 after 1959 steps, step: 0.32808E-03 mylbfgs> Energy and RMS force= -1036.114646 0.3989443058E-03 after 1960 steps, step: 0.36322E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2409310763E-03 after 1961 steps, step: 0.28480E-03 mylbfgs> Energy and RMS force= -1036.114646 0.1914494132E-03 after 1962 steps, step: 0.13444E-03 mylbfgs> Energy and RMS force= -1036.114646 0.3206557804E-03 after 1963 steps, step: 0.15840E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2510038757E-03 after 1964 steps, step: 0.14546E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2189686971E-03 after 1965 steps, step: 0.23809E-03 mylbfgs> Energy and RMS force= -1036.114646 0.3606339452E-03 after 1966 steps, step: 0.49530E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2376364815E-03 after 1967 steps, step: 0.28575E-03 mylbfgs> Energy and RMS force= -1036.114646 0.1844865321E-03 after 1968 steps, step: 0.42204E-04 mylbfgs> Energy and RMS force= -1036.114646 0.2016632644E-03 after 1969 steps, step: 0.19734E-03 mylbfgs> Energy and RMS force= -1036.114647 0.3506535457E-03 after 1970 steps, step: 0.20122E-03 mylbfgs> Energy and RMS force= -1036.114647 0.2216100491E-03 after 1971 steps, step: 0.84951E-04 mylbfgs> Energy and RMS force= -1036.114647 0.1859865058E-03 after 1972 steps, step: 0.25493E-03 mylbfgs> Energy and RMS force= -1036.114647 0.2164951207E-03 after 1973 steps, step: 0.19233E-03 mylbfgs> Energy and RMS force= -1036.114647 0.4763301373E-03 after 1974 steps, step: 0.45483E-03 mylbfgs> Energy and RMS force= -1036.114647 0.1899752342E-03 after 1975 steps, step: 0.21571E-03 mylbfgs> Energy and RMS force= -1036.114647 0.1518177482E-03 after 1976 steps, step: 0.74235E-04 mylbfgs> Energy and RMS force= -1036.114647 0.1969810167E-03 after 1977 steps, step: 0.15348E-03 mylbfgs> Energy and RMS force= -1036.114647 0.3915234807E-03 after 1978 steps, step: 0.21307E-03 mylbfgs> Energy and RMS force= -1036.114647 0.1876613223E-03 after 1979 steps, step: 0.81036E-04 mylbfgs> Energy and RMS force= -1036.114647 0.1368470792E-03 after 1980 steps, step: 0.16884E-03 mylbfgs> Energy and RMS force= -1036.114647 0.1664283658E-03 after 1981 steps, step: 0.14928E-03 mylbfgs> Energy and RMS force= -1036.114647 0.1845312906E-03 after 1982 steps, step: 0.23548E-03 mylbfgs> Energy and RMS force= -1036.114647 0.8485689700E-03 after 1983 steps, step: 0.42563E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1379069673E-03 after 1984 steps, step: 0.16541E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1070487752E-03 after 1985 steps, step: 0.38785E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1365237257E-03 after 1986 steps, step: 0.96901E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1851520736E-03 after 1987 steps, step: 0.13450E-03 mylbfgs> Energy and RMS force= -1036.114648 0.2598510382E-03 after 1988 steps, step: 0.32604E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1212264726E-03 after 1989 steps, step: 0.85310E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1342844573E-03 after 1990 steps, step: 0.94381E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1597055452E-03 after 1991 steps, step: 0.12604E-03 mylbfgs> Energy and RMS force= -1036.114648 0.4327862966E-03 after 1992 steps, step: 0.30179E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1331635922E-03 after 1993 steps, step: 0.43870E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1038202055E-03 after 1994 steps, step: 0.49387E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1335200399E-03 after 1995 steps, step: 0.11153E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1655033267E-03 after 1996 steps, step: 0.17884E-03 mylbfgs> Energy and RMS force= -1036.114648 0.3311389825E-03 after 1997 steps, step: 0.41124E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1105484789E-03 after 1998 steps, step: 0.41683E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1086015808E-03 after 1999 steps, step: 0.33751E-04 mylbfgs> Energy and RMS force= -1036.114648 0.1400274266E-03 after 2000 steps, step: 0.96286E-04 mylbfgs> Energy and RMS force= -1036.114648 0.2649627865E-03 after 2001 steps, step: 0.19419E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1346601921E-03 after 2002 steps, step: 0.20294E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1067984186E-03 after 2003 steps, step: 0.13513E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1426848571E-03 after 2004 steps, step: 0.17480E-03 mylbfgs> Energy and RMS force= -1036.114648 0.2315007031E-03 after 2005 steps, step: 0.22897E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1582499161E-03 after 2006 steps, step: 0.13474E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1386781154E-03 after 2007 steps, step: 0.20287E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2067065807E-03 after 2008 steps, step: 0.18448E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1688688582E-03 after 2009 steps, step: 0.18825E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1566396974E-03 after 2010 steps, step: 0.25668E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2585703915E-03 after 2011 steps, step: 0.34071E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1366940743E-03 after 2012 steps, step: 0.28084E-04 mylbfgs> Energy and RMS force= -1036.114649 0.1243463762E-03 after 2013 steps, step: 0.52840E-04 mylbfgs> Energy and RMS force= -1036.114649 0.1313186290E-03 after 2014 steps, step: 0.12759E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2556029813E-03 after 2015 steps, step: 0.22578E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1342240111E-03 after 2016 steps, step: 0.13121E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1147230094E-03 after 2017 steps, step: 0.10321E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1354997676E-03 after 2018 steps, step: 0.11044E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1334183585E-03 after 2019 steps, step: 0.13800E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1342156218E-03 after 2020 steps, step: 0.20068E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1738825495E-03 after 2021 steps, step: 0.16923E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1373113052E-03 after 2022 steps, step: 0.10897E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1386261283E-03 after 2023 steps, step: 0.12210E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2130414743E-03 after 2024 steps, step: 0.12477E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1938763403E-03 after 2025 steps, step: 0.12899E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1543439626E-03 after 2026 steps, step: 0.15401E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1504938578E-03 after 2027 steps, step: 0.10037E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2180134760E-03 after 2028 steps, step: 0.12446E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1866398580E-03 after 2029 steps, step: 0.93360E-04 mylbfgs> Energy and RMS force= -1036.114649 0.1502602265E-03 after 2030 steps, step: 0.65170E-04 mylbfgs> Energy and RMS force= -1036.114649 0.1411553411E-03 after 2031 steps, step: 0.16842E-03 mylbfgs> Energy and RMS force= -1036.114649 0.3353209405E-03 after 2032 steps, step: 0.18181E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1687067949E-03 after 2033 steps, step: 0.73676E-04 mylbfgs> Energy and RMS force= -1036.114649 0.1454913561E-03 after 2034 steps, step: 0.86709E-04 mylbfgs> Energy and RMS force= -1036.114649 0.1486098961E-03 after 2035 steps, step: 0.10366E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1570969732E-03 after 2036 steps, step: 0.14017E-03 mylbfgs> Energy and RMS force= -1036.114649 0.6610650436E-03 after 2037 steps, step: 0.33322E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1171437440E-03 after 2038 steps, step: 0.10506E-03 mylbfgs> Energy and RMS force= -1036.114650 0.9405831753E-04 after 2039 steps, step: 0.20744E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1287209302E-03 after 2040 steps, step: 0.76526E-04 mylbfgs> Energy and RMS force= -1036.114650 0.2860056412E-03 after 2041 steps, step: 0.13603E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1426652941E-03 after 2042 steps, step: 0.62344E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1106938389E-03 after 2043 steps, step: 0.98443E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1259468113E-03 after 2044 steps, step: 0.95523E-04 mylbfgs> Energy and RMS force= -1036.114650 0.3714339676E-03 after 2045 steps, step: 0.19579E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1314085756E-03 after 2046 steps, step: 0.69468E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1050860705E-03 after 2047 steps, step: 0.58527E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1233882537E-03 after 2048 steps, step: 0.91625E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1519312823E-03 after 2049 steps, step: 0.13371E-03 mylbfgs> Energy and RMS force= -1036.114650 0.2912735840E-03 after 2050 steps, step: 0.29346E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1227076986E-03 after 2051 steps, step: 0.52001E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1204111600E-03 after 2052 steps, step: 0.38215E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1746943403E-03 after 2053 steps, step: 0.72579E-04 mylbfgs> Energy and RMS force= -1036.114650 0.2817629556E-03 after 2054 steps, step: 0.15497E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1261968321E-03 after 2055 steps, step: 0.63371E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1118169936E-03 after 2056 steps, step: 0.99807E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1239407277E-03 after 2057 steps, step: 0.77356E-04 mylbfgs> Energy and RMS force= -1036.114650 0.3779564500E-03 after 2058 steps, step: 0.19060E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1189224969E-03 after 2059 steps, step: 0.51420E-04 mylbfgs> Energy and RMS force= -1036.114650 0.9439354350E-04 after 2060 steps, step: 0.47962E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1125727071E-03 after 2061 steps, step: 0.67856E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1218505023E-03 after 2062 steps, step: 0.90374E-04 mylbfgs> Energy and RMS force= -1036.114650 0.3209189311E-03 after 2063 steps, step: 0.21168E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1064873978E-03 after 2064 steps, step: 0.12040E-03 mylbfgs> Energy and RMS force= -1036.114650 0.8279666405E-04 after 2065 steps, step: 0.47438E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1348117181E-03 after 2066 steps, step: 0.87402E-04 mylbfgs> Energy and RMS force= -1036.114650 0.2283829219E-03 after 2067 steps, step: 0.11530E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1127074347E-03 after 2068 steps, step: 0.33095E-04 mylbfgs> Energy and RMS force= -1036.114650 0.8868878186E-04 after 2069 steps, step: 0.83197E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1032854844E-03 after 2070 steps, step: 0.66956E-04 mylbfgs> Energy and RMS force= -1036.114650 0.2254587579E-03 after 2071 steps, step: 0.16924E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1039263384E-03 after 2072 steps, step: 0.14899E-03 mylbfgs> Energy and RMS force= -1036.114650 0.8274512039E-04 after 2073 steps, step: 0.30479E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1131273522E-03 after 2074 steps, step: 0.69472E-04 mylbfgs> Energy and RMS force= -1036.114650 0.2689903493E-03 after 2075 steps, step: 0.13419E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1208141912E-03 after 2076 steps, step: 0.30508E-04 mylbfgs> Energy and RMS force= -1036.114650 0.9453987159E-04 after 2077 steps, step: 0.65792E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1182319173E-03 after 2078 steps, step: 0.96370E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1380484163E-03 after 2079 steps, step: 0.13632E-03 mylbfgs> Energy and RMS force= -1036.114650 0.4699429313E-03 after 2080 steps, step: 0.36757E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1129552143E-03 after 2081 steps, step: 0.89769E-04 mylbfgs> Energy and RMS force= -1036.114651 0.8833204549E-04 after 2082 steps, step: 0.35736E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1411720600E-03 after 2083 steps, step: 0.72503E-04 mylbfgs> Energy and RMS force= -1036.114651 0.2533074327E-03 after 2084 steps, step: 0.11699E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1311507883E-03 after 2085 steps, step: 0.50998E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1018612682E-03 after 2086 steps, step: 0.12675E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1087321411E-03 after 2087 steps, step: 0.72852E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1315788542E-03 after 2088 steps, step: 0.16222E-03 mylbfgs> Energy and RMS force= -1036.114651 0.6067020963E-03 after 2089 steps, step: 0.23803E-03 mylbfgs> Energy and RMS force= -1036.114651 0.8721435169E-04 after 2090 steps, step: 0.11030E-03 mylbfgs> Energy and RMS force= -1036.114651 0.7272722654E-04 after 2091 steps, step: 0.16501E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1015312507E-03 after 2092 steps, step: 0.67111E-04 mylbfgs> Energy and RMS force= -1036.114651 0.2550407344E-03 after 2093 steps, step: 0.11947E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1110932050E-03 after 2094 steps, step: 0.48691E-04 mylbfgs> Energy and RMS force= -1036.114651 0.8029691910E-04 after 2095 steps, step: 0.81868E-04 mylbfgs> Energy and RMS force= -1036.114651 0.9865099063E-04 after 2096 steps, step: 0.87666E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1311635586E-03 after 2097 steps, step: 0.10462E-03 mylbfgs> Energy and RMS force= -1036.114651 0.2743888792E-03 after 2098 steps, step: 0.18327E-03 mylbfgs> Energy and RMS force= -1036.114651 0.9210515920E-04 after 2099 steps, step: 0.44943E-04 mylbfgs> Energy and RMS force= -1036.114651 0.9077751193E-04 after 2100 steps, step: 0.39411E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1139877170E-03 after 2101 steps, step: 0.40871E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1969028181E-03 after 2102 steps, step: 0.10680E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1162447176E-03 after 2103 steps, step: 0.15252E-03 mylbfgs> Energy and RMS force= -1036.114651 0.8443256212E-04 after 2104 steps, step: 0.92659E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1145302514E-03 after 2105 steps, step: 0.14868E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1676750288E-03 after 2106 steps, step: 0.12325E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1284184964E-03 after 2107 steps, step: 0.89464E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1189229735E-03 after 2108 steps, step: 0.12756E-03 mylbfgs> Energy and RMS force= -1036.114651 0.2525516489E-03 after 2109 steps, step: 0.10683E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1250568177E-03 after 2110 steps, step: 0.26973E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1064010855E-03 after 2111 steps, step: 0.56347E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1246211320E-03 after 2112 steps, step: 0.11194E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1242284333E-03 after 2113 steps, step: 0.14319E-03 mylbfgs> Energy and RMS force= -1036.114651 0.3389945261E-03 after 2114 steps, step: 0.26874E-03 mylbfgs> Energy and RMS force= -1036.114651 0.9510200307E-04 after 2115 steps, step: 0.49669E-04 mylbfgs> Energy and RMS force= -1036.114651 0.7210827479E-04 after 2116 steps, step: 0.24649E-04 mylbfgs> Energy and RMS force= -1036.114651 0.9367282087E-04 after 2117 steps, step: 0.40235E-04 mylbfgs> Energy and RMS force= -1036.114651 0.2013500067E-03 after 2118 steps, step: 0.97203E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1103723716E-03 after 2119 steps, step: 0.77976E-04 mylbfgs> Energy and RMS force= -1036.114651 0.8206044626E-04 after 2120 steps, step: 0.11283E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1274377858E-03 after 2121 steps, step: 0.11193E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1346622312E-03 after 2122 steps, step: 0.13281E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1066416722E-03 after 2123 steps, step: 0.73377E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1495055479E-03 after 2124 steps, step: 0.13565E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1908941525E-03 after 2125 steps, step: 0.69028E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1103585797E-03 after 2126 steps, step: 0.29240E-04 mylbfgs> Energy and RMS force= -1036.114651 0.9159517386E-04 after 2127 steps, step: 0.77683E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1136866667E-03 after 2128 steps, step: 0.97753E-04 mylbfgs> Energy and RMS force= -1036.114651 0.2116006648E-03 after 2129 steps, step: 0.19367E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1068535721E-03 after 2130 steps, step: 0.17942E-03 mylbfgs> Energy and RMS force= -1036.114651 0.8587267758E-04 after 2131 steps, step: 0.45220E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1288715720E-03 after 2132 steps, step: 0.72875E-04 mylbfgs> Energy and RMS force= -1036.114651 0.2638423283E-03 after 2133 steps, step: 0.10766E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1215829483E-03 after 2134 steps, step: 0.34140E-04 mylbfgs> Energy and RMS force= -1036.114651 0.9026411444E-04 after 2135 steps, step: 0.78441E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1120258873E-03 after 2136 steps, step: 0.90167E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1175618483E-03 after 2137 steps, step: 0.12895E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2195807881E-03 after 2138 steps, step: 0.22803E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1754227341E-03 after 2139 steps, step: 0.22801E-03 mylbfgs> Energy and RMS force= -1036.114652 0.8447323901E-04 after 2140 steps, step: 0.97865E-04 mylbfgs> Energy and RMS force= -1036.114652 0.9320116276E-04 after 2141 steps, step: 0.87657E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1371718582E-03 after 2142 steps, step: 0.87520E-04 mylbfgs> Energy and RMS force= -1036.114652 0.2084726420E-03 after 2143 steps, step: 0.22673E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1343667840E-03 after 2144 steps, step: 0.14580E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1033949680E-03 after 2145 steps, step: 0.11612E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1207816471E-03 after 2146 steps, step: 0.14142E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1714497995E-03 after 2147 steps, step: 0.16905E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1176095243E-03 after 2148 steps, step: 0.91121E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1100248984E-03 after 2149 steps, step: 0.14096E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1417451747E-03 after 2150 steps, step: 0.74405E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1220038942E-03 after 2151 steps, step: 0.51961E-04 mylbfgs> Energy and RMS force= -1036.114652 0.2175348629E-03 after 2152 steps, step: 0.26236E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2003925588E-03 after 2153 steps, step: 0.12807E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1054980847E-03 after 2154 steps, step: 0.27897E-04 mylbfgs> Energy and RMS force= -1036.114652 0.8375676686E-04 after 2155 steps, step: 0.56716E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1146304165E-03 after 2156 steps, step: 0.11188E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1220361986E-03 after 2157 steps, step: 0.14370E-03 mylbfgs> Energy and RMS force= -1036.114652 0.5843999221E-03 after 2158 steps, step: 0.32409E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1067640109E-03 after 2159 steps, step: 0.91790E-04 mylbfgs> Energy and RMS force= -1036.114652 0.7431500914E-04 after 2160 steps, step: 0.40715E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1026742931E-03 after 2161 steps, step: 0.12605E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2110174057E-03 after 2162 steps, step: 0.11542E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1205236044E-03 after 2163 steps, step: 0.70329E-04 mylbfgs> Energy and RMS force= -1036.114652 0.9295934046E-04 after 2164 steps, step: 0.11648E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1130938780E-03 after 2165 steps, step: 0.81027E-04 mylbfgs> Energy and RMS force= -1036.114652 0.3264242324E-03 after 2166 steps, step: 0.17484E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1101978629E-03 after 2167 steps, step: 0.53730E-04 mylbfgs> Energy and RMS force= -1036.114652 0.8722099495E-04 after 2168 steps, step: 0.32231E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1159924997E-03 after 2169 steps, step: 0.78765E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1239928402E-03 after 2170 steps, step: 0.13073E-03 mylbfgs> Energy and RMS force= -1036.114652 0.6238774575E-03 after 2171 steps, step: 0.31677E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1094328752E-03 after 2172 steps, step: 0.52648E-04 mylbfgs> Energy and RMS force= -1036.114652 0.8045783788E-04 after 2173 steps, step: 0.25972E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1068150020E-03 after 2174 steps, step: 0.11803E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1383783943E-03 after 2175 steps, step: 0.12828E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2554150654E-03 after 2176 steps, step: 0.28690E-03 mylbfgs> Energy and RMS force= -1036.114652 0.9704378428E-04 after 2177 steps, step: 0.51515E-04 mylbfgs> Energy and RMS force= -1036.114652 0.9811612996E-04 after 2178 steps, step: 0.43125E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1222799422E-03 after 2179 steps, step: 0.94208E-04 mylbfgs> Energy and RMS force= -1036.114652 0.3490346321E-03 after 2180 steps, step: 0.19110E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1146854182E-03 after 2181 steps, step: 0.58745E-04 mylbfgs> Energy and RMS force= -1036.114652 0.8215171696E-04 after 2182 steps, step: 0.68184E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1039431398E-03 after 2183 steps, step: 0.11454E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1191085212E-03 after 2184 steps, step: 0.13313E-03 mylbfgs> Energy and RMS force= -1036.114652 0.5064293598E-03 after 2185 steps, step: 0.29316E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1070513102E-03 after 2186 steps, step: 0.47955E-04 mylbfgs> Energy and RMS force= -1036.114652 0.7881195046E-04 after 2187 steps, step: 0.31516E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1057790353E-03 after 2188 steps, step: 0.81272E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1532920260E-03 after 2189 steps, step: 0.12354E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1782641604E-03 after 2190 steps, step: 0.24787E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1044575682E-03 after 2191 steps, step: 0.86867E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1088182895E-03 after 2192 steps, step: 0.78284E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1337064059E-03 after 2193 steps, step: 0.87575E-04 mylbfgs> Energy and RMS force= -1036.114653 0.2054939785E-03 after 2194 steps, step: 0.19915E-03 mylbfgs> Energy and RMS force= -1036.114653 0.9979908882E-04 after 2195 steps, step: 0.53472E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1007237218E-03 after 2196 steps, step: 0.69396E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1198194346E-03 after 2197 steps, step: 0.89508E-04 mylbfgs> Energy and RMS force= -1036.114653 0.3025451448E-03 after 2198 steps, step: 0.22876E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1065800537E-03 after 2199 steps, step: 0.52818E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9253729297E-04 after 2200 steps, step: 0.50408E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1180174123E-03 after 2201 steps, step: 0.10248E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1340469140E-03 after 2202 steps, step: 0.16597E-03 mylbfgs> Energy and RMS force= -1036.114653 0.5801317684E-03 after 2203 steps, step: 0.37938E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1061454088E-03 after 2204 steps, step: 0.87679E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7841723682E-04 after 2205 steps, step: 0.23355E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1035823990E-03 after 2206 steps, step: 0.93541E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1383701571E-03 after 2207 steps, step: 0.11266E-03 mylbfgs> Energy and RMS force= -1036.114653 0.2045849743E-03 after 2208 steps, step: 0.26793E-03 mylbfgs> Energy and RMS force= -1036.114653 0.8519694610E-04 after 2209 steps, step: 0.40513E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8610714662E-04 after 2210 steps, step: 0.36263E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1114778089E-03 after 2211 steps, step: 0.58327E-04 mylbfgs> Energy and RMS force= -1036.114653 0.2002516860E-03 after 2212 steps, step: 0.12740E-03 mylbfgs> Energy and RMS force= -1036.114653 0.9218514676E-04 after 2213 steps, step: 0.53293E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8546006589E-04 after 2214 steps, step: 0.71467E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1012111153E-03 after 2215 steps, step: 0.70714E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1228649179E-03 after 2216 steps, step: 0.14394E-03 mylbfgs> Energy and RMS force= -1036.114653 0.4003592315E-03 after 2217 steps, step: 0.25393E-03 mylbfgs> Energy and RMS force= -1036.114653 0.8256775372E-04 after 2218 steps, step: 0.94083E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6653624570E-04 after 2219 steps, step: 0.13798E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9023443665E-04 after 2220 steps, step: 0.47951E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1227413647E-03 after 2221 steps, step: 0.97283E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1284769643E-03 after 2222 steps, step: 0.18922E-03 mylbfgs> Energy and RMS force= -1036.114653 0.7201074798E-04 after 2223 steps, step: 0.52328E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9420171160E-04 after 2224 steps, step: 0.72448E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1223895577E-03 after 2225 steps, step: 0.64521E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1109025738E-03 after 2226 steps, step: 0.13576E-03 mylbfgs> Energy and RMS force= -1036.114653 0.7499346542E-04 after 2227 steps, step: 0.58941E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9769068694E-04 after 2228 steps, step: 0.72612E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1328520249E-03 after 2229 steps, step: 0.89939E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1110595642E-03 after 2230 steps, step: 0.13655E-03 mylbfgs> Energy and RMS force= -1036.114653 0.9943552186E-04 after 2231 steps, step: 0.10037E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1106295886E-03 after 2232 steps, step: 0.10769E-03 mylbfgs> Energy and RMS force= -1036.114653 0.9423134303E-04 after 2233 steps, step: 0.24798E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8838530422E-04 after 2234 steps, step: 0.60516E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1292765790E-03 after 2235 steps, step: 0.10692E-03 mylbfgs> Energy and RMS force= -1036.114653 0.9581219831E-04 after 2236 steps, step: 0.11907E-03 mylbfgs> Energy and RMS force= -1036.114653 0.8296275236E-04 after 2237 steps, step: 0.71986E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9237796375E-04 after 2238 steps, step: 0.13906E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1063953591E-03 after 2239 steps, step: 0.96843E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9005866406E-04 after 2240 steps, step: 0.93917E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1259665185E-03 after 2241 steps, step: 0.14674E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1057302146E-03 after 2242 steps, step: 0.77970E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7156031960E-04 after 2243 steps, step: 0.22934E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7637523521E-04 after 2244 steps, step: 0.60932E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9122888696E-04 after 2245 steps, step: 0.75770E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9811047672E-04 after 2246 steps, step: 0.16574E-03 mylbfgs> Energy and RMS force= -1036.114653 0.7108729632E-04 after 2247 steps, step: 0.78866E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7453621506E-04 after 2248 steps, step: 0.58014E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8385601728E-04 after 2249 steps, step: 0.96407E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1240288344E-03 after 2250 steps, step: 0.13420E-03 mylbfgs> Energy and RMS force= -1036.114653 0.6503945486E-04 after 2251 steps, step: 0.53102E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6473730776E-04 after 2252 steps, step: 0.53167E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8892591286E-04 after 2253 steps, step: 0.48668E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7517701481E-04 after 2254 steps, step: 0.76973E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6873705633E-04 after 2255 steps, step: 0.71680E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8298439625E-04 after 2256 steps, step: 0.10457E-03 mylbfgs> Energy and RMS force= -1036.114653 0.7295678360E-04 after 2257 steps, step: 0.52834E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6442578209E-04 after 2258 steps, step: 0.75914E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1026020699E-03 after 2259 steps, step: 0.10425E-03 mylbfgs> Energy and RMS force= -1036.114653 0.8208484877E-04 after 2260 steps, step: 0.11990E-03 mylbfgs> Energy and RMS force= -1036.114653 0.5930884978E-04 after 2261 steps, step: 0.27684E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7294727462E-04 after 2262 steps, step: 0.64259E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1019468329E-03 after 2263 steps, step: 0.54995E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7420717457E-04 after 2264 steps, step: 0.29567E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6628026905E-04 after 2265 steps, step: 0.91345E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1006113753E-03 after 2266 steps, step: 0.56811E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7092051960E-04 after 2267 steps, step: 0.25044E-04 mylbfgs> Energy and RMS force= -1036.114653 0.5853709718E-04 after 2268 steps, step: 0.96272E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7259154598E-04 after 2269 steps, step: 0.60953E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6053828895E-04 after 2270 steps, step: 0.12749E-03 mylbfgs> Energy and RMS force= -1036.114653 0.6633573353E-04 after 2271 steps, step: 0.71909E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6567737790E-04 after 2272 steps, step: 0.70354E-04 mylbfgs> Energy and RMS force= -1036.114653 0.8873068526E-04 after 2273 steps, step: 0.71875E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6479211152E-04 after 2274 steps, step: 0.47779E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6395748888E-04 after 2275 steps, step: 0.65794E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7967196639E-04 after 2276 steps, step: 0.81598E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1094571804E-03 after 2277 steps, step: 0.13536E-03 mylbfgs> Energy and RMS force= -1036.114653 0.6196560431E-04 after 2278 steps, step: 0.47545E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6391794447E-04 after 2279 steps, step: 0.54763E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7444259106E-04 after 2280 steps, step: 0.67801E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1553917442E-03 after 2281 steps, step: 0.13869E-03 mylbfgs> Energy and RMS force= -1036.114653 0.6291308098E-04 after 2282 steps, step: 0.39583E-04 mylbfgs> Energy and RMS force= -1036.114653 0.5719239743E-04 after 2283 steps, step: 0.35216E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7163295677E-04 after 2284 steps, step: 0.49511E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9876291003E-04 after 2285 steps, step: 0.83638E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1098908859E-03 after 2286 steps, step: 0.13635E-03 mylbfgs> Energy and RMS force= -1036.114653 0.5329325026E-04 after 2287 steps, step: 0.20590E-04 mylbfgs> Energy and RMS force= -1036.114653 0.5958602391E-04 after 2288 steps, step: 0.30982E-04 mylbfgs> Energy and RMS force= -1036.114653 0.7414568182E-04 after 2289 steps, step: 0.44253E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1173364064E-03 after 2290 steps, step: 0.10749E-03 mylbfgs> Energy and RMS force= -1036.114653 0.5425709618E-04 after 2291 steps, step: 0.48014E-04 mylbfgs> Energy and RMS force= -1036.114653 0.5450879256E-04 after 2292 steps, step: 0.41953E-04 mylbfgs> Energy and RMS force= -1036.114653 0.6669072859E-04 after 2293 steps, step: 0.46342E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1446314563E-03 after 2294 steps, step: 0.10071E-03 mylbfgs> Energy and RMS force= -1036.114653 0.6112400118E-04 after 2295 steps, step: 0.20155E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4911092414E-04 after 2296 steps, step: 0.26968E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6027985225E-04 after 2297 steps, step: 0.33968E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8793038463E-04 after 2298 steps, step: 0.62665E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8303804050E-04 after 2299 steps, step: 0.97924E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4844827233E-04 after 2300 steps, step: 0.32399E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5841859629E-04 after 2301 steps, step: 0.48291E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7759678485E-04 after 2302 steps, step: 0.40011E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5783545907E-04 after 2303 steps, step: 0.61031E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6824556283E-04 after 2304 steps, step: 0.66796E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6769113910E-04 after 2305 steps, step: 0.79122E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5304830250E-04 after 2306 steps, step: 0.20552E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5606032789E-04 after 2307 steps, step: 0.43323E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8752727990E-04 after 2308 steps, step: 0.59673E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5715506659E-04 after 2309 steps, step: 0.31960E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5148671161E-04 after 2310 steps, step: 0.66795E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5983485232E-04 after 2311 steps, step: 0.44938E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7762034086E-04 after 2312 steps, step: 0.92796E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6622607677E-04 after 2313 steps, step: 0.53660E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5531875329E-04 after 2314 steps, step: 0.38982E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5520661790E-04 after 2315 steps, step: 0.64231E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9191872419E-04 after 2316 steps, step: 0.85466E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5959103890E-04 after 2317 steps, step: 0.62542E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5204874333E-04 after 2318 steps, step: 0.60864E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6222180640E-04 after 2319 steps, step: 0.50885E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1066683137E-03 after 2320 steps, step: 0.90330E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5344244003E-04 after 2321 steps, step: 0.27571E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4864558757E-04 after 2322 steps, step: 0.21292E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5361575478E-04 after 2323 steps, step: 0.43068E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1199969538E-03 after 2324 steps, step: 0.86425E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5017521265E-04 after 2325 steps, step: 0.39836E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4030551734E-04 after 2326 steps, step: 0.30665E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4702480541E-04 after 2327 steps, step: 0.39641E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7067051199E-04 after 2328 steps, step: 0.51375E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5403105463E-04 after 2329 steps, step: 0.67676E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3987194321E-04 after 2330 steps, step: 0.22971E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5534081202E-04 after 2331 steps, step: 0.43860E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7849835505E-04 after 2332 steps, step: 0.46656E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5366220491E-04 after 2333 steps, step: 0.33036E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4788487473E-04 after 2334 steps, step: 0.89430E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5538329776E-04 after 2335 steps, step: 0.35811E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5152352905E-04 after 2336 steps, step: 0.46757E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1650248036E-03 after 2337 steps, step: 0.90077E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4705098327E-04 after 2338 steps, step: 0.21676E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3514520382E-04 after 2339 steps, step: 0.11830E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4605966091E-04 after 2340 steps, step: 0.28319E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4975198294E-04 after 2341 steps, step: 0.43452E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2097460817E-03 after 2342 steps, step: 0.10732E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4998273660E-04 after 2343 steps, step: 0.17732E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3553037194E-04 after 2344 steps, step: 0.16028E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4855860204E-04 after 2345 steps, step: 0.49587E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5441920520E-04 after 2346 steps, step: 0.54973E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1932074521E-03 after 2347 steps, step: 0.12916E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5117549082E-04 after 2348 steps, step: 0.35199E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3582967691E-04 after 2349 steps, step: 0.13039E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4739816165E-04 after 2350 steps, step: 0.38682E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8979499221E-04 after 2351 steps, step: 0.70740E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6032450527E-04 after 2352 steps, step: 0.81422E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5832964923E-04 after 2353 steps, step: 0.10225E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5517497195E-04 after 2354 steps, step: 0.58985E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5346509817E-04 after 2355 steps, step: 0.27569E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1468322750E-03 after 2356 steps, step: 0.11227E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4929967184E-04 after 2357 steps, step: 0.25934E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4450245035E-04 after 2358 steps, step: 0.16524E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5497683651E-04 after 2359 steps, step: 0.72252E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1741662165E-03 after 2360 steps, step: 0.13675E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5100853687E-04 after 2361 steps, step: 0.23820E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3925001880E-04 after 2362 steps, step: 0.27809E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5215736361E-04 after 2363 steps, step: 0.71692E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7325900753E-04 after 2364 steps, step: 0.94749E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1257987796E-03 after 2365 steps, step: 0.20052E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4906965056E-04 after 2366 steps, step: 0.30788E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5014895138E-04 after 2367 steps, step: 0.30174E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6242848410E-04 after 2368 steps, step: 0.46449E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1562986821E-03 after 2369 steps, step: 0.10871E-03 mylbfgs> Energy and RMS force= -1036.114654 0.6275647143E-04 after 2370 steps, step: 0.59382E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4757470386E-04 after 2371 steps, step: 0.68815E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5751732736E-04 after 2372 steps, step: 0.92333E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6521145760E-04 after 2373 steps, step: 0.11888E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1886401274E-03 after 2374 steps, step: 0.21278E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5095654344E-04 after 2375 steps, step: 0.16648E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4169026255E-04 after 2376 steps, step: 0.20309E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5516402205E-04 after 2377 steps, step: 0.34754E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1138363953E-03 after 2378 steps, step: 0.93024E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5593449028E-04 after 2379 steps, step: 0.61642E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4415979683E-04 after 2380 steps, step: 0.84695E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5498031236E-04 after 2381 steps, step: 0.82174E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7457472028E-04 after 2382 steps, step: 0.11731E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1130170379E-03 after 2383 steps, step: 0.20315E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4899177089E-04 after 2384 steps, step: 0.18242E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5247808606E-04 after 2385 steps, step: 0.22864E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6315435644E-04 after 2386 steps, step: 0.53085E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1307708054E-03 after 2387 steps, step: 0.18601E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5472019947E-04 after 2388 steps, step: 0.13716E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4310204471E-04 after 2389 steps, step: 0.84754E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5773631270E-04 after 2390 steps, step: 0.11194E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1035728321E-03 after 2391 steps, step: 0.13033E-03 mylbfgs> Energy and RMS force= -1036.114654 0.6458331856E-04 after 2392 steps, step: 0.52560E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5220569341E-04 after 2393 steps, step: 0.64354E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6193043507E-04 after 2394 steps, step: 0.53598E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1307815045E-03 after 2395 steps, step: 0.15416E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5831989959E-04 after 2396 steps, step: 0.63965E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5054165838E-04 after 2397 steps, step: 0.54111E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6289579357E-04 after 2398 steps, step: 0.92273E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9794500463E-04 after 2399 steps, step: 0.11198E-03 mylbfgs> Energy and RMS force= -1036.114654 0.6231146080E-04 after 2400 steps, step: 0.10107E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4958856933E-04 after 2401 steps, step: 0.56450E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8537478054E-04 after 2402 steps, step: 0.76601E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7257174343E-04 after 2403 steps, step: 0.53605E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5610971467E-04 after 2404 steps, step: 0.41704E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6983949164E-04 after 2405 steps, step: 0.12006E-03 mylbfgs> Energy and RMS force= -1036.114654 0.7107884190E-04 after 2406 steps, step: 0.76767E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6041920358E-04 after 2407 steps, step: 0.38208E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8785835767E-04 after 2408 steps, step: 0.15099E-03 mylbfgs> Energy and RMS force= -1036.114654 0.8715267100E-04 after 2409 steps, step: 0.58862E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5518697507E-04 after 2410 steps, step: 0.12333E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4543135715E-04 after 2411 steps, step: 0.46723E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5494213724E-04 after 2412 steps, step: 0.75255E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9648341787E-04 after 2413 steps, step: 0.14894E-03 mylbfgs> Energy and RMS force= -1036.114654 0.7952418014E-04 after 2414 steps, step: 0.20346E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4085330807E-04 after 2415 steps, step: 0.31582E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4647514978E-04 after 2416 steps, step: 0.28490E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5707605401E-04 after 2417 steps, step: 0.47751E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1453215030E-03 after 2418 steps, step: 0.18249E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5098757415E-04 after 2419 steps, step: 0.59872E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4209175715E-04 after 2420 steps, step: 0.46249E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5188107231E-04 after 2421 steps, step: 0.10849E-03 mylbfgs> Energy and RMS force= -1036.114654 0.9182762626E-04 after 2422 steps, step: 0.13149E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5193480394E-04 after 2423 steps, step: 0.85424E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4220905330E-04 after 2424 steps, step: 0.53399E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6110210091E-04 after 2425 steps, step: 0.50390E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6675985273E-04 after 2426 steps, step: 0.73389E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5406273040E-04 after 2427 steps, step: 0.76165E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6080974807E-04 after 2428 steps, step: 0.10375E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5132927776E-04 after 2429 steps, step: 0.42542E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5052478482E-04 after 2430 steps, step: 0.38433E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8152531518E-04 after 2431 steps, step: 0.82358E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5878459451E-04 after 2432 steps, step: 0.68762E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4424983677E-04 after 2433 steps, step: 0.20124E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4786113444E-04 after 2434 steps, step: 0.56964E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8391819370E-04 after 2435 steps, step: 0.68335E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5371497823E-04 after 2436 steps, step: 0.55751E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4207559705E-04 after 2437 steps, step: 0.84729E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5695425202E-04 after 2438 steps, step: 0.63567E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4922621579E-04 after 2439 steps, step: 0.74013E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4864778217E-04 after 2440 steps, step: 0.46556E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4265731899E-04 after 2441 steps, step: 0.38049E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4238963874E-04 after 2442 steps, step: 0.26449E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6019924650E-04 after 2443 steps, step: 0.68505E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5059172562E-04 after 2444 steps, step: 0.60317E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3951917856E-04 after 2445 steps, step: 0.32348E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4323401454E-04 after 2446 steps, step: 0.72632E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6470190838E-04 after 2447 steps, step: 0.59400E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4400050534E-04 after 2448 steps, step: 0.26627E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3979551766E-04 after 2449 steps, step: 0.51279E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4504484803E-04 after 2450 steps, step: 0.33449E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3991754743E-04 after 2451 steps, step: 0.54702E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7250669840E-04 after 2452 steps, step: 0.83031E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3943935723E-04 after 2453 steps, step: 0.62992E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3405598920E-04 after 2454 steps, step: 0.20985E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4678230307E-04 after 2455 steps, step: 0.43939E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5966160554E-04 after 2456 steps, step: 0.50512E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4132147220E-04 after 2457 steps, step: 0.27164E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3836794244E-04 after 2458 steps, step: 0.71887E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5058493455E-04 after 2459 steps, step: 0.36387E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4032220684E-04 after 2460 steps, step: 0.30235E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6158763060E-04 after 2461 steps, step: 0.56606E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4436147755E-04 after 2462 steps, step: 0.26532E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3489522731E-04 after 2463 steps, step: 0.11112E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3984047695E-04 after 2464 steps, step: 0.57849E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7272493239E-04 after 2465 steps, step: 0.46260E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3894915850E-04 after 2466 steps, step: 0.12157E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3069268100E-04 after 2467 steps, step: 0.36015E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3827549048E-04 after 2468 steps, step: 0.35854E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4155752819E-04 after 2469 steps, step: 0.57375E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2027935327E-03 after 2470 steps, step: 0.10954E-03 mylbfgs> Energy and RMS force= -1036.114654 0.3113245796E-04 after 2471 steps, step: 0.44110E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2429995674E-04 after 2472 steps, step: 0.13662E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3277564841E-04 after 2473 steps, step: 0.51691E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5840563570E-04 after 2474 steps, step: 0.51239E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3753299577E-04 after 2475 steps, step: 0.43545E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2979620735E-04 after 2476 steps, step: 0.53263E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5520570522E-04 after 2477 steps, step: 0.50205E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3578044379E-04 after 2478 steps, step: 0.27281E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2940811546E-04 after 2479 steps, step: 0.28984E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3800880116E-04 after 2480 steps, step: 0.29164E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5029449455E-04 after 2481 steps, step: 0.42259E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3211313733E-04 after 2482 steps, step: 0.32610E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2953327352E-04 after 2483 steps, step: 0.61812E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3787382833E-04 after 2484 steps, step: 0.44850E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3170840051E-04 after 2485 steps, step: 0.58189E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3160920827E-04 after 2486 steps, step: 0.35915E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3161280746E-04 after 2487 steps, step: 0.31415E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2819614519E-04 after 2488 steps, step: 0.15740E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2853879492E-04 after 2489 steps, step: 0.24543E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4059488851E-04 after 2490 steps, step: 0.35256E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2717518921E-04 after 2491 steps, step: 0.28010E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2715553451E-04 after 2492 steps, step: 0.43014E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3356593870E-04 after 2493 steps, step: 0.36908E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4480363613E-04 after 2494 steps, step: 0.46962E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2611546065E-04 after 2495 steps, step: 0.10802E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2743576493E-04 after 2496 steps, step: 0.18187E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3244306343E-04 after 2497 steps, step: 0.23882E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6298616360E-04 after 2498 steps, step: 0.49215E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2425652726E-04 after 2499 steps, step: 0.16350E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2141636024E-04 after 2500 steps, step: 0.18064E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2679393793E-04 after 2501 steps, step: 0.22471E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3287300991E-04 after 2502 steps, step: 0.35021E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8039277271E-04 after 2503 steps, step: 0.67318E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2276265155E-04 after 2504 steps, step: 0.13594E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2047811082E-04 after 2505 steps, step: 0.64989E-05 mylbfgs> Energy and RMS force= -1036.114654 0.2830581090E-04 after 2506 steps, step: 0.17068E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4868687251E-04 after 2507 steps, step: 0.31793E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2774332048E-04 after 2508 steps, step: 0.34949E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2186749408E-04 after 2509 steps, step: 0.27028E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3069432834E-04 after 2510 steps, step: 0.32550E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5102865109E-04 after 2511 steps, step: 0.36028E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3019401524E-04 after 2512 steps, step: 0.14888E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2556802952E-04 after 2513 steps, step: 0.15924E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3200716788E-04 after 2514 steps, step: 0.16053E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5092989620E-04 after 2515 steps, step: 0.44354E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3010282900E-04 after 2516 steps, step: 0.34671E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2458185224E-04 after 2517 steps, step: 0.30933E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3053262314E-04 after 2518 steps, step: 0.40230E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4290943304E-04 after 2519 steps, step: 0.46633E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2969741351E-04 after 2520 steps, step: 0.27457E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2419565462E-04 after 2521 steps, step: 0.30123E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3039373139E-04 after 2522 steps, step: 0.20590E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2923842414E-04 after 2523 steps, step: 0.27856E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5064046468E-04 after 2524 steps, step: 0.55825E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2525756510E-04 after 2525 steps, step: 0.30946E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2351115051E-04 after 2526 steps, step: 0.11512E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2955861839E-04 after 2527 steps, step: 0.25250E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6040952126E-04 after 2528 steps, step: 0.39210E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2749886322E-04 after 2529 steps, step: 0.93928E-05 mylbfgs> Energy and RMS force= -1036.114654 0.2113032453E-04 after 2530 steps, step: 0.19152E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2604376076E-04 after 2531 steps, step: 0.23160E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3676460334E-04 after 2532 steps, step: 0.43346E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5104734578E-04 after 2533 steps, step: 0.80522E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2276199230E-04 after 2534 steps, step: 0.75012E-05 mylbfgs> Energy and RMS force= -1036.114654 0.2531709460E-04 after 2535 steps, step: 0.11358E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2925780799E-04 after 2536 steps, step: 0.18943E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7015238992E-04 after 2537 steps, step: 0.51573E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2541363655E-04 after 2538 steps, step: 0.29901E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2102221070E-04 after 2539 steps, step: 0.15669E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2837441550E-04 after 2540 steps, step: 0.30229E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3965404781E-04 after 2541 steps, step: 0.42078E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4166973704E-04 after 2542 steps, step: 0.71909E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2526916850E-04 after 2543 steps, step: 0.18965E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2873125613E-04 after 2544 steps, step: 0.20171E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3460124185E-04 after 2545 steps, step: 0.27254E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4543910907E-04 after 2546 steps, step: 0.76262E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3300326113E-04 after 2547 steps, step: 0.47311E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2702591101E-04 after 2548 steps, step: 0.22319E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2884745175E-04 after 2549 steps, step: 0.40643E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5197132535E-04 after 2550 steps, step: 0.64567E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3088955171E-04 after 2551 steps, step: 0.50736E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2531757242E-04 after 2552 steps, step: 0.33431E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3537966337E-04 after 2553 steps, step: 0.36762E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4111646899E-04 after 2554 steps, step: 0.42801E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3249638155E-04 after 2555 steps, step: 0.35301E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4151869484E-04 after 2556 steps, step: 0.66827E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3802790926E-04 after 2557 steps, step: 0.27553E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3495009199E-04 after 2558 steps, step: 0.21676E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6062661172E-04 after 2559 steps, step: 0.76243E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3983000409E-04 after 2560 steps, step: 0.45423E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3203619911E-04 after 2561 steps, step: 0.11138E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3444543019E-04 after 2562 steps, step: 0.62673E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7006510044E-04 after 2563 steps, step: 0.61206E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3396545092E-04 after 2564 steps, step: 0.63333E-05 mylbfgs> Energy and RMS force= -1036.114654 0.2639115226E-04 after 2565 steps, step: 0.21974E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3563183139E-04 after 2566 steps, step: 0.34350E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4039518462E-04 after 2567 steps, step: 0.60760E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1205724080E-03 after 2568 steps, step: 0.11110E-03 mylbfgs> Energy and RMS force= -1036.114654 0.3851541473E-04 after 2569 steps, step: 0.36346E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2424680743E-04 after 2570 steps, step: 0.21078E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3367167328E-04 after 2571 steps, step: 0.45938E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4312714088E-04 after 2572 steps, step: 0.67920E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9204742216E-04 after 2573 steps, step: 0.18925E-03 mylbfgs> Energy and RMS force= -1036.114654 0.3566588680E-04 after 2574 steps, step: 0.24940E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3283343164E-04 after 2575 steps, step: 0.13048E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4334666014E-04 after 2576 steps, step: 0.49604E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7538456420E-04 after 2577 steps, step: 0.10659E-03 mylbfgs> Energy and RMS force= -1036.114654 0.3622040623E-04 after 2578 steps, step: 0.30497E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3232176159E-04 after 2579 steps, step: 0.48339E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3828830417E-04 after 2580 steps, step: 0.46574E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7968535827E-04 after 2581 steps, step: 0.11145E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4054399633E-04 after 2582 steps, step: 0.87561E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3056638177E-04 after 2583 steps, step: 0.20460E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4336513215E-04 after 2584 steps, step: 0.43850E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5931107714E-04 after 2585 steps, step: 0.67346E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3977173311E-04 after 2586 steps, step: 0.33206E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3201989242E-04 after 2587 steps, step: 0.10888E-03 mylbfgs> Energy and RMS force= -1036.114654 0.4145023660E-04 after 2588 steps, step: 0.52030E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3745937466E-04 after 2589 steps, step: 0.87313E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9668336637E-04 after 2590 steps, step: 0.12244E-03 mylbfgs> Energy and RMS force= -1036.114654 0.3466534714E-04 after 2591 steps, step: 0.41852E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2752720471E-04 after 2592 steps, step: 0.11707E-04 mylbfgs> Energy and RMS force= -1036.114654 0.3478118110E-04 after 2593 steps, step: 0.44051E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8187842300E-04 after 2594 steps, step: 0.10221E-03 mylbfgs> Energy and RMS force= -1036.114655 0.3752841147E-04 after 2595 steps, step: 0.49208E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2696606142E-04 after 2596 steps, step: 0.56232E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3361982871E-04 after 2597 steps, step: 0.51584E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7146207389E-04 after 2598 steps, step: 0.80658E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3491325839E-04 after 2599 steps, step: 0.39324E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2813481389E-04 after 2600 steps, step: 0.19376E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3436724666E-04 after 2601 steps, step: 0.27286E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7127348724E-04 after 2602 steps, step: 0.64240E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3209287200E-04 after 2603 steps, step: 0.30732E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2489618044E-04 after 2604 steps, step: 0.35388E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3007626724E-04 after 2605 steps, step: 0.42963E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4931006096E-04 after 2606 steps, step: 0.64427E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3499546551E-04 after 2607 steps, step: 0.73411E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2708161390E-04 after 2608 steps, step: 0.26343E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4843585114E-04 after 2609 steps, step: 0.45391E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4515462136E-04 after 2610 steps, step: 0.43165E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3449418166E-04 after 2611 steps, step: 0.27096E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4172926299E-04 after 2612 steps, step: 0.10666E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4478492035E-04 after 2613 steps, step: 0.42447E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3078003026E-04 after 2614 steps, step: 0.66832E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2537254967E-04 after 2615 steps, step: 0.38727E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2823900561E-04 after 2616 steps, step: 0.25481E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4521121431E-04 after 2617 steps, step: 0.94588E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3452148991E-04 after 2618 steps, step: 0.40966E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2768654299E-04 after 2619 steps, step: 0.12650E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2948860138E-04 after 2620 steps, step: 0.35036E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5037753748E-04 after 2621 steps, step: 0.54625E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3012928397E-04 after 2622 steps, step: 0.23462E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2451778044E-04 after 2623 steps, step: 0.48918E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2732149506E-04 after 2624 steps, step: 0.33902E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7134991643E-04 after 2625 steps, step: 0.11144E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2614493192E-04 after 2626 steps, step: 0.17083E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2378728037E-04 after 2627 steps, step: 0.10427E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3220277820E-04 after 2628 steps, step: 0.43938E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7098102493E-04 after 2629 steps, step: 0.92199E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3409223658E-04 after 2630 steps, step: 0.39610E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2622572304E-04 after 2631 steps, step: 0.60217E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3200793397E-04 after 2632 steps, step: 0.61985E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3650484536E-04 after 2633 steps, step: 0.95581E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1437062631E-03 after 2634 steps, step: 0.19643E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2817365739E-04 after 2635 steps, step: 0.60258E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2148168238E-04 after 2636 steps, step: 0.10195E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2861412650E-04 after 2637 steps, step: 0.30087E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3432904229E-04 after 2638 steps, step: 0.54540E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1022979784E-03 after 2639 steps, step: 0.16167E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2648769428E-04 after 2640 steps, step: 0.14354E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2307774880E-04 after 2641 steps, step: 0.12842E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3221258667E-04 after 2642 steps, step: 0.42630E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6000540793E-04 after 2643 steps, step: 0.57758E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3410087342E-04 after 2644 steps, step: 0.50235E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2663853524E-04 after 2645 steps, step: 0.35877E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3723593040E-04 after 2646 steps, step: 0.40619E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5457098311E-04 after 2647 steps, step: 0.65723E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3595874751E-04 after 2648 steps, step: 0.35689E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3276689556E-04 after 2649 steps, step: 0.65000E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4724081079E-04 after 2650 steps, step: 0.57586E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4298772488E-04 after 2651 steps, step: 0.74332E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4086591941E-04 after 2652 steps, step: 0.76479E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6680828847E-04 after 2653 steps, step: 0.98827E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3588397869E-04 after 2654 steps, step: 0.82629E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3562985981E-04 after 2655 steps, step: 0.15281E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4012050650E-04 after 2656 steps, step: 0.58933E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7617714076E-04 after 2657 steps, step: 0.10768E-03 mylbfgs> Energy and RMS force= -1036.114655 0.3540287069E-04 after 2658 steps, step: 0.72278E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2979400033E-04 after 2659 steps, step: 0.50263E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3873157385E-04 after 2660 steps, step: 0.62607E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6945487527E-04 after 2661 steps, step: 0.91419E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3723363270E-04 after 2662 steps, step: 0.36890E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3182453857E-04 after 2663 steps, step: 0.41433E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4172643561E-04 after 2664 steps, step: 0.55570E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7278921000E-04 after 2665 steps, step: 0.11827E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4043866376E-04 after 2666 steps, step: 0.85964E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3409740296E-04 after 2667 steps, step: 0.71194E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4500353246E-04 after 2668 steps, step: 0.83371E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7090386149E-04 after 2669 steps, step: 0.11248E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4216203972E-04 after 2670 steps, step: 0.48070E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3668814906E-04 after 2671 steps, step: 0.59480E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4626369090E-04 after 2672 steps, step: 0.62580E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6696400371E-04 after 2673 steps, step: 0.15233E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4309285297E-04 after 2674 steps, step: 0.96593E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3837756925E-04 after 2675 steps, step: 0.85983E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5144162794E-04 after 2676 steps, step: 0.94442E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5083484186E-04 after 2677 steps, step: 0.10175E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4028355379E-04 after 2678 steps, step: 0.81397E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5126338668E-04 after 2679 steps, step: 0.10433E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4057401055E-04 after 2680 steps, step: 0.39379E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3753475802E-04 after 2681 steps, step: 0.38993E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5065057737E-04 after 2682 steps, step: 0.97786E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4323061803E-04 after 2683 steps, step: 0.83330E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3382137192E-04 after 2684 steps, step: 0.31589E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3764186657E-04 after 2685 steps, step: 0.71755E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5021902213E-04 after 2686 steps, step: 0.43919E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3285706927E-04 after 2687 steps, step: 0.13268E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2855432135E-04 after 2688 steps, step: 0.42175E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3232609745E-04 after 2689 steps, step: 0.33536E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5118780408E-04 after 2690 steps, step: 0.11072E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4072696573E-04 after 2691 steps, step: 0.47720E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2987657354E-04 after 2692 steps, step: 0.78058E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2994853199E-04 after 2693 steps, step: 0.26081E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4089302577E-04 after 2694 steps, step: 0.43987E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3113972487E-04 after 2695 steps, step: 0.55748E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3697755587E-04 after 2696 steps, step: 0.65552E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3184202043E-04 after 2697 steps, step: 0.46333E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2804778326E-04 after 2698 steps, step: 0.20490E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3654588115E-04 after 2699 steps, step: 0.56048E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5236468032E-04 after 2700 steps, step: 0.56479E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2753361935E-04 after 2701 steps, step: 0.65349E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2284288081E-04 after 2702 steps, step: 0.25676E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2826414904E-04 after 2703 steps, step: 0.36261E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4748383029E-04 after 2704 steps, step: 0.69603E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3439337245E-04 after 2705 steps, step: 0.89154E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2442592201E-04 after 2706 steps, step: 0.16100E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3507854625E-04 after 2707 steps, step: 0.36931E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5449574647E-04 after 2708 steps, step: 0.45114E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3344590466E-04 after 2709 steps, step: 0.20010E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2540980441E-04 after 2710 steps, step: 0.59996E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2861266537E-04 after 2711 steps, step: 0.33133E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6912820844E-04 after 2712 steps, step: 0.11908E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2737388351E-04 after 2713 steps, step: 0.23877E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2539773667E-04 after 2714 steps, step: 0.86989E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3216015849E-04 after 2715 steps, step: 0.31710E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7558990465E-04 after 2716 steps, step: 0.79824E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3338297487E-04 after 2717 steps, step: 0.26785E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2437928078E-04 after 2718 steps, step: 0.48382E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3055610357E-04 after 2719 steps, step: 0.57620E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3369600555E-04 after 2720 steps, step: 0.80761E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1142145007E-03 after 2721 steps, step: 0.16171E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2991951051E-04 after 2722 steps, step: 0.91697E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2101540948E-04 after 2723 steps, step: 0.14455E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2813422342E-04 after 2724 steps, step: 0.26566E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3462783126E-04 after 2725 steps, step: 0.55838E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8702893791E-04 after 2726 steps, step: 0.15641E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2478769139E-04 after 2727 steps, step: 0.12325E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2305969747E-04 after 2728 steps, step: 0.11812E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2986754246E-04 after 2729 steps, step: 0.40586E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7302550676E-04 after 2730 steps, step: 0.66177E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3163291738E-04 after 2731 steps, step: 0.33483E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2338502539E-04 after 2732 steps, step: 0.33174E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2897338029E-04 after 2733 steps, step: 0.39549E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4491779859E-04 after 2734 steps, step: 0.77846E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3607165810E-04 after 2735 steps, step: 0.97763E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2402554472E-04 after 2736 steps, step: 0.22434E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3052488726E-04 after 2737 steps, step: 0.37091E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4146278248E-04 after 2738 steps, step: 0.39537E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3236392708E-04 after 2739 steps, step: 0.58334E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5295865902E-04 after 2740 steps, step: 0.12562E-03 mylbfgs> Energy and RMS force= -1036.114655 0.3074040907E-04 after 2741 steps, step: 0.46412E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2742264978E-04 after 2742 steps, step: 0.80175E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4125735580E-04 after 2743 steps, step: 0.55844E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5195936481E-04 after 2744 steps, step: 0.64008E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2721222723E-04 after 2745 steps, step: 0.52806E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2134659120E-04 after 2746 steps, step: 0.28192E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2715249544E-04 after 2747 steps, step: 0.39587E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4009555611E-04 after 2748 steps, step: 0.71374E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5533084069E-04 after 2749 steps, step: 0.12359E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2452881116E-04 after 2750 steps, step: 0.63333E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2854874489E-04 after 2751 steps, step: 0.88476E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3379351711E-04 after 2752 steps, step: 0.34733E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8523480497E-04 after 2753 steps, step: 0.10558E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2885403361E-04 after 2754 steps, step: 0.51414E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2153072706E-04 after 2755 steps, step: 0.31006E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2700359617E-04 after 2756 steps, step: 0.55363E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3499133626E-04 after 2757 steps, step: 0.70980E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5030298816E-04 after 2758 steps, step: 0.12922E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2249060653E-04 after 2759 steps, step: 0.11907E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2407905863E-04 after 2760 steps, step: 0.13255E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2897997911E-04 after 2761 steps, step: 0.27016E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6711313486E-04 after 2762 steps, step: 0.89242E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2447943673E-04 after 2763 steps, step: 0.31950E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1918120516E-04 after 2764 steps, step: 0.32280E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2382727734E-04 after 2765 steps, step: 0.47056E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3006959245E-04 after 2766 steps, step: 0.56104E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5354970666E-04 after 2767 steps, step: 0.96491E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1903066440E-04 after 2768 steps, step: 0.20566E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1866837283E-04 after 2769 steps, step: 0.15819E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2412486942E-04 after 2770 steps, step: 0.12443E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4399328802E-04 after 2771 steps, step: 0.47092E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2302962567E-04 after 2772 steps, step: 0.53968E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1729445454E-04 after 2773 steps, step: 0.43724E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2302312333E-04 after 2774 steps, step: 0.53159E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3173323884E-04 after 2775 steps, step: 0.42500E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2220956559E-04 after 2776 steps, step: 0.17768E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2047144041E-04 after 2777 steps, step: 0.22390E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2951604477E-04 after 2778 steps, step: 0.19311E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2238673314E-04 after 2779 steps, step: 0.13881E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1899728407E-04 after 2780 steps, step: 0.58208E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2590838178E-04 after 2781 steps, step: 0.48080E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2165239515E-04 after 2782 steps, step: 0.53607E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2894985283E-04 after 2783 steps, step: 0.60973E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2392370787E-04 after 2784 steps, step: 0.37943E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1948683405E-04 after 2785 steps, step: 0.10349E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2228578288E-04 after 2786 steps, step: 0.18462E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3006798264E-04 after 2787 steps, step: 0.40084E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2316460709E-04 after 2788 steps, step: 0.52041E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2533142531E-04 after 2789 steps, step: 0.72347E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2260335317E-04 after 2790 steps, step: 0.25988E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2087751760E-04 after 2791 steps, step: 0.13923E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3031752353E-04 after 2792 steps, step: 0.38719E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3170378242E-04 after 2793 steps, step: 0.27170E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2053174337E-04 after 2794 steps, step: 0.97204E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1839606148E-04 after 2795 steps, step: 0.37396E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2202404868E-04 after 2796 steps, step: 0.30284E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3631360954E-04 after 2797 steps, step: 0.77824E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2227893717E-04 after 2798 steps, step: 0.22161E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2145161382E-04 after 2799 steps, step: 0.14406E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2593716773E-04 after 2800 steps, step: 0.30304E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5249110735E-04 after 2801 steps, step: 0.56893E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2253525542E-04 after 2802 steps, step: 0.16638E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1827918603E-04 after 2803 steps, step: 0.31829E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2239097548E-04 after 2804 steps, step: 0.39144E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3109967083E-04 after 2805 steps, step: 0.57140E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4482067866E-04 after 2806 steps, step: 0.93320E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1803256126E-04 after 2807 steps, step: 0.18619E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1864278716E-04 after 2808 steps, step: 0.12855E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2233066177E-04 after 2809 steps, step: 0.13164E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5389990162E-04 after 2810 steps, step: 0.54356E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1970331571E-04 after 2811 steps, step: 0.32703E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1546725545E-04 after 2812 steps, step: 0.27262E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1976894214E-04 after 2813 steps, step: 0.40844E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2831506133E-04 after 2814 steps, step: 0.45372E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2418243889E-04 after 2815 steps, step: 0.58906E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1692065305E-04 after 2816 steps, step: 0.19595E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2310133705E-04 after 2817 steps, step: 0.31098E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3057528857E-04 after 2818 steps, step: 0.32942E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2255966985E-04 after 2819 steps, step: 0.37985E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2824753123E-04 after 2820 steps, step: 0.80496E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2509443105E-04 after 2821 steps, step: 0.38974E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2060160496E-04 after 2822 steps, step: 0.43768E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2814325769E-04 after 2823 steps, step: 0.27160E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3464254587E-04 after 2824 steps, step: 0.26117E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2035065391E-04 after 2825 steps, step: 0.30824E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1573017081E-04 after 2826 steps, step: 0.22310E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2030304547E-04 after 2827 steps, step: 0.31604E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2656292576E-04 after 2828 steps, step: 0.49982E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6371693940E-04 after 2829 steps, step: 0.98903E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1534724129E-04 after 2830 steps, step: 0.31095E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1385840334E-04 after 2831 steps, step: 0.65984E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1861097684E-04 after 2832 steps, step: 0.99433E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3687742474E-04 after 2833 steps, step: 0.33148E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2107289282E-04 after 2834 steps, step: 0.36289E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1647724554E-04 after 2835 steps, step: 0.36264E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2506648250E-04 after 2836 steps, step: 0.45619E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3094251140E-04 after 2837 steps, step: 0.45388E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2144189244E-04 after 2838 steps, step: 0.13706E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2181642482E-04 after 2839 steps, step: 0.27342E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2979745485E-04 after 2840 steps, step: 0.17671E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2264423802E-04 after 2841 steps, step: 0.12658E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2114870533E-04 after 2842 steps, step: 0.61148E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3026038568E-04 after 2843 steps, step: 0.29793E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2428415023E-04 after 2844 steps, step: 0.21625E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3168004934E-04 after 2845 steps, step: 0.62693E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3176403761E-04 after 2846 steps, step: 0.22174E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1902572288E-04 after 2847 steps, step: 0.75401E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1492556626E-04 after 2848 steps, step: 0.15684E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1805450056E-04 after 2849 steps, step: 0.26380E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4128383825E-04 after 2850 steps, step: 0.54879E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1627529387E-04 after 2851 steps, step: 0.40196E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1310630306E-04 after 2852 steps, step: 0.94942E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1698496534E-04 after 2853 steps, step: 0.16503E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3882341062E-04 after 2854 steps, step: 0.24878E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1776995090E-04 after 2855 steps, step: 0.64319E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1257979907E-04 after 2856 steps, step: 0.10714E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1473192504E-04 after 2857 steps, step: 0.14945E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1855631714E-04 after 2858 steps, step: 0.25253E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4226179546E-04 after 2859 steps, step: 0.55801E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1268964461E-04 after 2860 steps, step: 0.96936E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1228524358E-04 after 2861 steps, step: 0.42436E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1585078275E-04 after 2862 steps, step: 0.14557E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3473737919E-04 after 2863 steps, step: 0.31731E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1541394204E-04 after 2864 steps, step: 0.24834E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1183570365E-04 after 2865 steps, step: 0.17380E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1424839923E-04 after 2866 steps, step: 0.20797E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2440402260E-04 after 2867 steps, step: 0.25856E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1384272224E-04 after 2868 steps, step: 0.18921E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1076121174E-04 after 2869 steps, step: 0.85268E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1658344793E-04 after 2870 steps, step: 0.11620E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1737341836E-04 after 2871 steps, step: 0.13984E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1275715120E-04 after 2872 steps, step: 0.10574E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1604964845E-04 after 2873 steps, step: 0.28670E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1830738427E-04 after 2874 steps, step: 0.14818E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1265276916E-04 after 2875 steps, step: 0.35880E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1063306450E-04 after 2876 steps, step: 0.19505E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1252927797E-04 after 2877 steps, step: 0.13286E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1643121455E-04 after 2878 steps, step: 0.45812E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1772668563E-04 after 2879 steps, step: 0.17384E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1160292903E-04 after 2880 steps, step: 0.35289E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9666065720E-05 after 2881 steps, step: 0.73639E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1210237232E-04 after 2882 steps, step: 0.11115E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1449655506E-04 after 2883 steps, step: 0.21569E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1190192469E-04 after 2884 steps, step: 0.10472E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1076816032E-04 after 2885 steps, step: 0.68376E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1339207934E-04 after 2886 steps, step: 0.13124E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1941743236E-04 after 2887 steps, step: 0.16420E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1024665673E-04 after 2888 steps, step: 0.50934E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9003691518E-05 after 2889 steps, step: 0.76387E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1026518176E-04 after 2890 steps, step: 0.68063E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2461705536E-04 after 2891 steps, step: 0.18224E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9017730876E-05 after 2892 steps, step: 0.45779E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7738134914E-05 after 2893 steps, step: 0.28224E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1018154850E-04 after 2894 steps, step: 0.67368E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1555700652E-04 after 2895 steps, step: 0.10368E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1076662189E-04 after 2896 steps, step: 0.15620E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8123900822E-05 after 2897 steps, step: 0.74325E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1307457268E-04 after 2898 steps, step: 0.12874E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1518103116E-04 after 2899 steps, step: 0.10465E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1088727822E-04 after 2900 steps, step: 0.59130E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1141797865E-04 after 2901 steps, step: 0.19113E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1371760521E-04 after 2902 steps, step: 0.94723E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1158008326E-04 after 2903 steps, step: 0.78402E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1958667485E-04 after 2904 steps, step: 0.21501E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1096948936E-04 after 2905 steps, step: 0.45635E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7970066344E-05 after 2906 steps, step: 0.25713E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6565524759E-05 after 2907 steps, step: 0.61410E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1368409847E-04 after 2908 steps, step: 0.10680E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8845801686E-05 after 2909 steps, step: 0.86353E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6886854332E-05 after 2910 steps, step: 0.12625E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9111516320E-05 after 2911 steps, step: 0.10674E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9459274921E-05 after 2912 steps, step: 0.14763E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9065621029E-05 after 2913 steps, step: 0.15112E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7611087039E-05 after 2914 steps, step: 0.12850E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7678621535E-05 after 2915 steps, step: 0.84654E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8077499607E-05 after 2916 steps, step: 0.12216E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1052173428E-04 after 2917 steps, step: 0.16872E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6999301520E-05 after 2918 steps, step: 0.95781E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7007686885E-05 after 2919 steps, step: 0.71036E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9435142619E-05 after 2920 steps, step: 0.71307E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8433716365E-05 after 2921 steps, step: 0.73779E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6041267376E-05 after 2922 steps, step: 0.36019E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6146445505E-05 after 2923 steps, step: 0.71448E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7358448707E-05 after 2924 steps, step: 0.77500E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6348627856E-05 after 2925 steps, step: 0.11925E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7354047139E-05 after 2926 steps, step: 0.10950E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5993696821E-05 after 2927 steps, step: 0.66748E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5740125490E-05 after 2928 steps, step: 0.82123E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9035041115E-05 after 2929 steps, step: 0.14721E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5659415832E-05 after 2930 steps, step: 0.98717E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5104342425E-05 after 2931 steps, step: 0.64200E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6279524178E-05 after 2932 steps, step: 0.91413E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9602498192E-05 after 2933 steps, step: 0.93381E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5064562344E-05 after 2934 steps, step: 0.14024E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4625940731E-05 after 2935 steps, step: 0.22333E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5311933303E-05 after 2936 steps, step: 0.27347E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1341659780E-04 after 2937 steps, step: 0.75479E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4801950604E-05 after 2938 steps, step: 0.31089E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3934639124E-05 after 2939 steps, step: 0.18940E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4886741911E-05 after 2940 steps, step: 0.37368E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7138673586E-05 after 2941 steps, step: 0.48711E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4866750966E-05 after 2942 steps, step: 0.61914E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3616308322E-05 after 2943 steps, step: 0.18481E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4956601471E-05 after 2944 steps, step: 0.29979E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6335039277E-05 after 2945 steps, step: 0.32438E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4754686843E-05 after 2946 steps, step: 0.39217E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6366397741E-05 after 2947 steps, step: 0.77194E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5033087545E-05 after 2948 steps, step: 0.37665E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4618272379E-05 after 2949 steps, step: 0.31151E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6915381811E-05 after 2950 steps, step: 0.10666E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7170335948E-05 after 2951 steps, step: 0.77170E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4077884772E-05 after 2952 steps, step: 0.66255E-06 mylbfgs> Energy and RMS force= -1036.114655 0.3330072249E-05 after 2953 steps, step: 0.32147E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3924614580E-05 after 2954 steps, step: 0.43152E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8192289897E-05 after 2955 steps, step: 0.68112E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3742456763E-05 after 2956 steps, step: 0.54032E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3101043448E-05 after 2957 steps, step: 0.13551E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4538005718E-05 after 2958 steps, step: 0.39904E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8455094057E-05 after 2959 steps, step: 0.57929E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4348307344E-05 after 2960 steps, step: 0.21468E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3578217725E-05 after 2961 steps, step: 0.49641E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4236954738E-05 after 2962 steps, step: 0.45430E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5081444721E-05 after 2963 steps, step: 0.98195E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2030162385E-04 after 2964 steps, step: 0.20727E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3604317799E-05 after 2965 steps, step: 0.71506E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2972382620E-05 after 2966 steps, step: 0.95147E-06 mylbfgs> Energy and RMS force= -1036.114655 0.3943610857E-05 after 2967 steps, step: 0.52779E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5529453289E-05 after 2968 steps, step: 0.73094E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7549432723E-05 after 2969 steps, step: 0.15417E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3356752843E-05 after 2970 steps, step: 0.11710E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3703217553E-05 after 2971 steps, step: 0.15852E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4520559383E-05 after 2972 steps, step: 0.23143E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1156236252E-04 after 2973 steps, step: 0.67485E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4084272218E-05 after 2974 steps, step: 0.18893E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3158731028E-05 after 2975 steps, step: 0.16878E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4055317040E-05 after 2976 steps, step: 0.36860E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4984642476E-05 after 2977 steps, step: 0.61336E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1125985071E-04 after 2978 steps, step: 0.15021E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3342794501E-05 after 2979 steps, step: 0.16895E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2965534364E-05 after 2980 steps, step: 0.10408E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3880302187E-05 after 2981 steps, step: 0.29362E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5979607034E-05 after 2982 steps, step: 0.52001E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5181719395E-05 after 2983 steps, step: 0.82106E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3460789452E-05 after 2984 steps, step: 0.31965E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4580075418E-05 after 2985 steps, step: 0.48822E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5553342950E-05 after 2986 steps, step: 0.35043E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4578330803E-05 after 2987 steps, step: 0.45657E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9363426666E-05 after 2988 steps, step: 0.92208E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4008499536E-05 after 2989 steps, step: 0.28205E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3654629204E-05 after 2990 steps, step: 0.14782E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4292118041E-05 after 2991 steps, step: 0.61046E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1094307621E-04 after 2992 steps, step: 0.92708E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3891324593E-05 after 2993 steps, step: 0.49546E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2677013083E-05 after 2994 steps, step: 0.21295E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3756521843E-05 after 2995 steps, step: 0.57633E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4109762816E-05 after 2996 steps, step: 0.68422E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1000135031E-04 after 2997 steps, step: 0.12624E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3106595893E-05 after 2998 steps, step: 0.65906E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2251584903E-05 after 2999 steps, step: 0.14475E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2745293718E-05 after 3000 steps, step: 0.20361E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6977533091E-05 after 3001 steps, step: 0.35132E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2905741675E-05 after 3002 steps, step: 0.12156E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2038094106E-05 after 3003 steps, step: 0.20765E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2447735373E-05 after 3004 steps, step: 0.21303E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2712015637E-05 after 3005 steps, step: 0.25454E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1197658925E-04 after 3006 steps, step: 0.56110E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2283076723E-05 after 3007 steps, step: 0.14646E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1703919189E-05 after 3008 steps, step: 0.95569E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2163455474E-05 after 3009 steps, step: 0.28577E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3563940963E-05 after 3010 steps, step: 0.36644E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2587866825E-05 after 3011 steps, step: 0.50620E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1865612179E-05 after 3012 steps, step: 0.16182E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2643433256E-05 after 3013 steps, step: 0.26100E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3167546195E-05 after 3014 steps, step: 0.21694E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2505450565E-05 after 3015 steps, step: 0.21042E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4034246269E-05 after 3016 steps, step: 0.52204E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2674652069E-05 after 3017 steps, step: 0.12171E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2050586157E-05 after 3018 steps, step: 0.72062E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1849498887E-05 after 3019 steps, step: 0.29496E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3588023781E-05 after 3020 steps, step: 0.21468E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2246529531E-05 after 3021 steps, step: 0.90768E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1586337344E-05 after 3022 steps, step: 0.24567E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1768447456E-05 after 3023 steps, step: 0.15736E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6600756765E-05 after 3024 steps, step: 0.45137E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2154917850E-05 after 3025 steps, step: 0.77232E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1281748775E-05 after 3026 steps, step: 0.59394E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1686218482E-05 after 3027 steps, step: 0.15302E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2719122705E-05 after 3028 steps, step: 0.22543E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1957562218E-05 after 3029 steps, step: 0.22873E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4017121706E-05 after 3030 steps, step: 0.23325E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2062550525E-05 after 3031 steps, step: 0.77317E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1764549566E-05 after 3032 steps, step: 0.46207E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2627609221E-05 after 3033 steps, step: 0.12170E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4704762375E-05 after 3034 steps, step: 0.20881E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2022026541E-05 after 3035 steps, step: 0.49313E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1596145942E-05 after 3036 steps, step: 0.11096E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1974331142E-05 after 3037 steps, step: 0.14028E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2360927702E-05 after 3038 steps, step: 0.18552E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7622958450E-05 after 3039 steps, step: 0.41010E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1570669201E-05 after 3040 steps, step: 0.16577E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1342306305E-05 after 3041 steps, step: 0.56087E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1795036440E-05 after 3042 steps, step: 0.12764E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2668441682E-05 after 3043 steps, step: 0.18366E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2229512595E-05 after 3044 steps, step: 0.30633E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1960858508E-05 after 3045 steps, step: 0.14441E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1739291171E-05 after 3046 steps, step: 0.10524E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1728903758E-05 after 3047 steps, step: 0.90101E-06 mylbfgs> Energy and RMS force= -1036.114655 0.3286574436E-05 after 3048 steps, step: 0.30024E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1801119871E-05 after 3049 steps, step: 0.18889E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1399044850E-05 after 3050 steps, step: 0.31081E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1434905161E-05 after 3051 steps, step: 0.59194E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1927266938E-05 after 3052 steps, step: 0.13190E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1598978861E-05 after 3053 steps, step: 0.20596E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1920263997E-05 after 3054 steps, step: 0.11549E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1521702750E-05 after 3055 steps, step: 0.61855E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1319544947E-05 after 3056 steps, step: 0.48893E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2495649115E-05 after 3057 steps, step: 0.10478E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1797217510E-05 after 3058 steps, step: 0.10394E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1326595667E-05 after 3059 steps, step: 0.54064E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1244416517E-05 after 3060 steps, step: 0.11010E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2382891628E-05 after 3061 steps, step: 0.11562E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1698296707E-05 after 3062 steps, step: 0.11692E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1251668412E-05 after 3063 steps, step: 0.66634E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1354817324E-05 after 3064 steps, step: 0.66940E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1454942456E-05 after 3065 steps, step: 0.10798E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2288845838E-05 after 3066 steps, step: 0.21013E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1325873181E-05 after 3067 steps, step: 0.11969E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1395227027E-05 after 3068 steps, step: 0.11674E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2426511295E-05 after 3069 steps, step: 0.18119E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1764474575E-05 after 3070 steps, step: 0.17298E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1426569596E-05 after 3071 steps, step: 0.91355E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2005127450E-05 after 3072 steps, step: 0.17411E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2763424342E-05 after 3073 steps, step: 0.15132E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1681006559E-05 after 3074 steps, step: 0.38870E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1304507551E-05 after 3075 steps, step: 0.11006E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1503546367E-05 after 3076 steps, step: 0.67391E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2104007781E-05 after 3077 steps, step: 0.20019E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1587943549E-05 after 3078 steps, step: 0.76519E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1388217597E-05 after 3079 steps, step: 0.50105E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2107944858E-05 after 3080 steps, step: 0.11223E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1644065137E-05 after 3081 steps, step: 0.10329E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1394385717E-05 after 3082 steps, step: 0.79041E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1576726006E-05 after 3083 steps, step: 0.21686E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3720738817E-05 after 3084 steps, step: 0.22241E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1191214111E-05 after 3085 steps, step: 0.56618E-06 mylbfgs> Energy and RMS force= -1036.114655 0.8858226029E-06 after 3086 steps, step: 0.29483E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0004176776 mylbfgs> Final energy is -1036.1146549216926 Minus side of path: 3087 steps. Energy= -1036.114655 time= 170.99 path> number of entries in EofS file= 5978 Frames will be dumped to points.path.xyz with probability 0.3461/ 0.3240 steps on the plus/minus sides Transition state will be frame number 510 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1037.1053574 3.8449 -1033.2604729 2.8542 -1036.1146549 29.963 11.768 20.032 22.264 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357449593157 RMS= 0.000000934994661 minpermdist> initial energy for structure B= -1037.105357449498342 RMS= 0.000000978661647 minpermdist> Initial distance before standard orientation= 4.536030815 minpermdist> final energy for structure A= -1037.105357449602707 RMS= 0.000000934994586 minpermdist> final energy for structure B= -1037.105357449498342 RMS= 0.000000978661647 Known (#5) *NEW* (Placed in 6) align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921692591 RMS= 0.000000885822603 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 69.75155337 minpermdist> final energy for structure A= -1036.114654921697820 RMS= 0.000000885822583 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 addnewmin> distance from MINPERMDIST/NEWMINDIST= 69.70466630 for 1 and 6 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921697820 RMS= 0.000000885822583 minpermdist> initial energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> Initial distance before standard orientation= 42.65098723 minpermdist> final energy for structure A= -1036.114654921690999 RMS= 0.000000885822553 minpermdist> final energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 addnewmin> distance from MINPERMDIST/NEWMINDIST= 42.51550499 for 2 and 6 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921690999 RMS= 0.000000885822553 minpermdist> initial energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 minpermdist> Initial distance before standard orientation= 68.09697918 minpermdist> final energy for structure A= -1036.114654921691681 RMS= 0.000000885822472 minpermdist> final energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 addnewmin> distance from MINPERMDIST/NEWMINDIST= 68.09697918 for 3 and 6 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921691681 RMS= 0.000000885822472 minpermdist> initial energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 minpermdist> Initial distance before standard orientation= 11.42301218 minpermdist> final energy for structure A= -1036.114654921698730 RMS= 0.000000885821986 minpermdist> final energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 addnewmin> distance from MINPERMDIST/NEWMINDIST= 11.42301218 for 4 and 6 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921698730 RMS= 0.000000885821986 minpermdist> initial energy for structure B= -1037.105357449498342 RMS= 0.000000978661647 minpermdist> Initial distance before standard orientation= 11.25730941 minpermdist> final energy for structure A= -1036.114654921691681 RMS= 0.000000885821861 minpermdist> final energy for structure B= -1037.105357449498342 RMS= 0.000000978661647 addnewmin> distance from MINPERMDIST/NEWMINDIST= 11.25730941 for 5 and 6 Unconnected minimum 6 found its way to S set. align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357448982431 RMS= 0.000000974192235 minpermdist> initial energy for structure B= -1037.105357449593157 RMS= 0.000000934994661 minpermdist> Initial distance before standard orientation= 2.827008204 minpermdist> final energy for structure A= -1037.105357448966060 RMS= 0.000000974192147 minpermdist> final energy for structure B= -1037.105357449593157 RMS= 0.000000934994661 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357448966060 RMS= 0.000000974192147 minpermdist> initial energy for structure B= -1036.114654921692591 RMS= 0.000000885822603 minpermdist> Initial distance before standard orientation= 11.76736402 minpermdist> final energy for structure A= -1037.105357448995164 RMS= 0.000000974192329 minpermdist> final energy for structure B= -1036.114654921692591 RMS= 0.000000885822603 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921270812 RMS= 0.000000826339601 minpermdist> initial energy for structure B= -1036.114654921692591 RMS= 0.000000885822603 minpermdist> Initial distance before standard orientation= 0.1811337990E-03 minpermdist> final energy for structure A= -1036.114654921265583 RMS= 0.000000826339514 minpermdist> final energy for structure B= -1036.114654921692591 RMS= 0.000000885822603 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921265583 RMS= 0.000000826339514 minpermdist> initial energy for structure B= -1037.105357449593157 RMS= 0.000000934994661 minpermdist> Initial distance before standard orientation= 11.76734315 minpermdist> final energy for structure A= -1036.114654921272177 RMS= 0.000000826339698 minpermdist> final energy for structure B= -1037.105357449593157 RMS= 0.000000934994661 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>> newconnect> initial energy= -1036.114655 RMS force= 0.8263396979E-06 newconnect> ts energy = -1035.862447 RMS force= 0.9654537831E-06 newconnect> final energy = -1038.330992 RMS force= 0.8000546431E-06 newconnect> minimum and transition state coordinates read from file redopoints align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921272177 RMS= 0.000000826339698 minpermdist> initial energy for structure B= -1035.862446744646832 RMS= 0.000000965453783 minpermdist> Initial distance before standard orientation= 5.764640408 minpermdist> final energy for structure A= -1036.114654921284910 RMS= 0.000000826340058 minpermdist> final energy for structure B= -1035.862446744646832 RMS= 0.000000965453783 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215981723 RMS= 0.000000800054643 minpermdist> initial energy for structure B= -1035.862446744646832 RMS= 0.000000965453783 minpermdist> Initial distance before standard orientation= 17.61329862 minpermdist> final energy for structure A= -1038.330992215981723 RMS= 0.000000800054643 minpermdist> final energy for structure B= -1035.862446744646832 RMS= 0.000000965453783 tryconnect> Initial distances of transition state to minima are : 3.6119924299 17.6132986245 newneb> Number of atoms or variables = 446 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Using 1 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Number of iterations: min, max = 0, 0 KeyMin> RMS convergence criterion is set to 0.01 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 newneb> Setting tangent vector and hence initial eigenvector guess to difference between minima newneb> mean image separation is 0.0000 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" NEB coordinates were saved to binary file "neb.out" Time to go through NEB: 7.9989999999270367E-003 time= 0.01 sec (0.01 sec/iteration) Following 1 images are candidates for TS: 1 Index of first candidate is 2 Image energies are -1046.4273291463569 1.0000000000000000E+100 -1034.1748612992051 bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1035.8624467446 kcal/mol potential> RMS force: .9654537831E-06 |gradient|=.3531502722E-04 D,D2,D3,E+,E-,E,RMS= 1.6389 1.6389 1.6389 -1035.86244593 -1035.86244593 -1035.86244674 1.74 predicted gradient component= 0.1477928890E-06 xmylbfgs> Eigenvalue and RMS= 1.638909768 1.743281125 after 0 steps D,D2,D3,E+,E-,E,RMS= 7.1455 7.1455 7.1455 -1035.86244317 -1035.86244317 -1035.86244674 6.26 predicted gradient component= 0.2373781172E-06 xmylbfgs> Eigenvalue, RMS, % change= 7.145530887 6.259978845 77.06384880 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 0.49961 0.49965 0.49957 -1035.86244649 -1035.86244650 -1035.86244674 0.616 predicted gradient component= 0.1723492460E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4996467844 0.6164716120 1330.116456 after 2 steps, step: 0.0664867894 D,D2,D3,E+,E-,E,RMS= 0.40641 0.40644 0.40638 -1035.86244654 -1035.86244654 -1035.86244674 0.420 predicted gradient component= 0.1945181793E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4064423070 0.4201792307 22.93178535 after 3 steps, step: 0.0059205770 D,D2,D3,E+,E-,E,RMS= 0.30187 0.30187 0.30187 -1035.86244659 -1035.86244659 -1035.86244674 0.324 predicted gradient component= 0.1815578798E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3018661783 0.3242097062 34.64320824 after 4 steps, step: 0.0111632192 D,D2,D3,E+,E-,E,RMS= 0.23943 0.23939 0.23947 -1035.86244662 -1035.86244663 -1035.86244674 0.408 predicted gradient component= 0.1995204002E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2393897845 0.4077701414 26.09818707 after 5 steps, step: 0.0149497673 D,D2,D3,E+,E-,E,RMS= 0.20293 0.20294 0.20292 -1035.86244664 -1035.86244664 -1035.86244674 0.335 predicted gradient component= 0.1966782293E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2029362855 0.3349239381 17.96302659 after 6 steps, step: 0.0107099133 D,D2,D3,E+,E-,E,RMS= 0.17934 0.17936 0.17931 -1035.86244665 -1035.86244666 -1035.86244674 0.206 predicted gradient component= 0.1995204002E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1793612674 0.2055802822 13.14387353 after 7 steps, step: 0.0031975565 D,D2,D3,E+,E-,E,RMS= 0.14860 0.14858 0.14861 -1035.86244667 -1035.86244667 -1035.86244674 0.165 predicted gradient component= 0.2179376679E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1485836562 0.1648296426 20.71399505 after 8 steps, step: 0.0100809415 D,D2,D3,E+,E-,E,RMS= 0.13669 0.13677 0.13661 -1035.86244668 -1035.86244668 -1035.86244674 0.250 predicted gradient component= 0.2173692337E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1367685304 0.2496940324 8.638775132 after 9 steps, step: 0.0078330786 D,D2,D3,E+,E-,E,RMS= 0.12493 0.12496 0.12491 -1035.86244668 -1035.86244668 -1035.86244674 0.126 predicted gradient component= 0.2291926648E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1249555039 0.1255594056 9.453786498 after 10 steps, step: 0.0045855051 D,D2,D3,E+,E-,E,RMS= 0.11595 0.11598 0.11592 -1035.86244669 -1035.86244669 -1035.86244674 0.115 predicted gradient component= 0.2258957466E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1159808708 0.1147170480 7.738028673 after 11 steps, step: 0.0049729584 D,D2,D3,E+,E-,E,RMS= 0.10793 0.10795 0.10790 -1035.86244669 -1035.86244669 -1035.86244674 0.128 predicted gradient component= 0.2260094334E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1079540188 0.1275148874 7.435435999 after 12 steps, step: 0.0054812710 D,D2,D3,E+,E-,E,RMS= 0.10128 0.10127 0.10129 -1035.86244669 -1035.86244669 -1035.86244674 0.266 predicted gradient component= 0.2695514922E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1012729453 0.2659300259 6.597096145 after 13 steps, step: 0.0114080215 D,D2,D3,E+,E-,E,RMS= 0.90831E-01 0.90848E-01 0.90814E-01 -1035.86244670 -1035.86244670 -1035.86244674 0.109 predicted gradient component= 0.2709157343E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9084799866E-01 0.1092727451 11.47515275 after 14 steps, step: 0.0027450703 D,D2,D3,E+,E-,E,RMS= 0.84608E-01 0.84631E-01 0.84584E-01 -1035.86244670 -1035.86244670 -1035.86244674 0.977E-01 predicted gradient component= 0.2739852789E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8463135385E-01 0.9774122575E-01 7.345557556 after 15 steps, step: 0.0033232865 D,D2,D3,E+,E-,E,RMS= 0.78875E-01 0.78885E-01 0.78866E-01 -1035.86244670 -1035.86244671 -1035.86244674 0.103 predicted gradient component= 0.2681872502E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7888475946E-01 0.1034522352 7.284796749 after 16 steps, step: 0.0052460174 D,D2,D3,E+,E-,E,RMS= 0.81086E-01 0.81077E-01 0.81096E-01 -1035.86244670 -1035.86244670 -1035.86244674 0.334 predicted gradient component= 0.2999058779E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8107696683E-01 0.3336350963 2.703859628 after 17 steps, step: 0.0097564688 D,D2,D3,E+,E-,E,RMS= 0.71210E-01 0.71245E-01 0.71176E-01 -1035.86244671 -1035.86244671 -1035.86244674 0.835E-01 predicted gradient component= 0.3053628461E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7124453905E-01 0.8354393952E-01 13.80095641 after 18 steps, step: 0.0015990825 D,D2,D3,E+,E-,E,RMS= 0.69410E-01 0.69436E-01 0.69385E-01 -1035.86244671 -1035.86244671 -1035.86244674 0.568E-01 predicted gradient component= 0.2946762834E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6943572569E-01 0.5679763322E-01 2.605018298 after 19 steps, step: 0.0010168774 D,D2,D3,E+,E-,E,RMS= 0.66297E-01 0.66353E-01 0.66241E-01 -1035.86244671 -1035.86244671 -1035.86244674 0.704E-01 predicted gradient component= 0.2936531018E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6635342949E-01 0.7038962151E-01 4.645270368 after 20 steps, step: 0.0037633442 D,D2,D3,E+,E-,E,RMS= 0.63324E-01 0.63354E-01 0.63294E-01 -1035.86244671 -1035.86244671 -1035.86244674 0.717E-01 predicted gradient component= 0.3036575436E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6335383815E-01 0.7172933501E-01 4.734663964 after 21 steps, step: 0.0041377673 D,D2,D3,E+,E-,E,RMS= 0.62445E-01 0.62526E-01 0.62365E-01 -1035.86244671 -1035.86244671 -1035.86244674 0.200 predicted gradient component= 0.2961542123E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6252580371E-01 0.1996549611 1.324308347 after 22 steps, step: 0.0098121565 D,D2,D3,E+,E-,E,RMS= 0.57880E-01 0.57876E-01 0.57884E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.573E-01 predicted gradient component= 0.2892193152E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5787644403E-01 0.5734633025E-01 8.033250413 after 23 steps, step: 0.0013242733 D,D2,D3,E+,E-,E,RMS= 0.56607E-01 0.56555E-01 0.56660E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.492E-01 predicted gradient component= 0.3095692591E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5655508879E-01 0.4919286205E-01 2.336403804 after 24 steps, step: 0.0009746210 D,D2,D3,E+,E-,E,RMS= 0.53717E-01 0.53713E-01 0.53721E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.599E-01 predicted gradient component= 0.3063860277E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5371321272E-01 0.5990142124E-01 5.290832403 after 25 steps, step: 0.0044949879 D,D2,D3,E+,E-,E,RMS= 0.53486E-01 0.53548E-01 0.53425E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.187 predicted gradient component= 0.2919477993E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5354803658E-01 0.1872091037 0.3084634823 after 26 steps, step: 0.0073930077 D,D2,D3,E+,E-,E,RMS= 0.50148E-01 0.50173E-01 0.50123E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.527E-01 predicted gradient component= 0.3047944119E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5017312314E-01 0.5270686382E-01 6.726536501 after 27 steps, step: 0.0013743065 D,D2,D3,E+,E-,E,RMS= 0.49333E-01 0.49332E-01 0.49334E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.350E-01 predicted gradient component= 0.3020659278E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4933217884E-01 0.3497274004E-01 1.704656714 after 28 steps, step: 0.0013550791 D,D2,D3,E+,E-,E,RMS= 0.48307E-01 0.48344E-01 0.48271E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.415E-01 predicted gradient component= 0.3035438567E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4834388152E-01 0.4145869954E-01 2.044306931 after 29 steps, step: 0.0029265145 D,D2,D3,E+,E-,E,RMS= 0.46899E-01 0.46910E-01 0.46887E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.510E-01 predicted gradient component= 0.2816022970E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4691040319E-01 0.5096319044E-01 3.055779189 after 30 steps, step: 0.0038692526 D,D2,D3,E+,E-,E,RMS= 0.46648E-01 0.46613E-01 0.46682E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.113 predicted gradient component= 0.2950173439E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4661309010E-01 0.1129702607 0.6378317517 after 31 steps, step: 0.0078402493 D,D2,D3,E+,E-,E,RMS= 0.44997E-01 0.45010E-01 0.44984E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.319E-01 predicted gradient component= 0.2761453288E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4500964074E-01 0.3193690694E-01 3.562457577 after 32 steps, step: 0.0014449212 D,D2,D3,E+,E-,E,RMS= 0.44658E-01 0.44669E-01 0.44647E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.292E-01 predicted gradient component= 0.3071818355E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4466936784E-01 0.2922398591E-01 0.7617589426 after 33 steps, step: 0.0006850357 D,D2,D3,E+,E-,E,RMS= 0.43523E-01 0.43551E-01 0.43495E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.402E-01 predicted gradient component= 0.2908109309E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4355093823E-01 0.4022563184E-01 2.568095312 after 34 steps, step: 0.0023854443 D,D2,D3,E+,E-,E,RMS= 0.43230E-01 0.43253E-01 0.43206E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.110 predicted gradient component= 0.2895603757E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4325330088E-01 0.1103007937 0.6881263254 after 35 steps, step: 0.0056070629 D,D2,D3,E+,E-,E,RMS= 0.41876E-01 0.41862E-01 0.41891E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.370E-01 predicted gradient component= 0.3090008249E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4186155288E-01 0.3696545382E-01 3.324644944 after 36 steps, step: 0.0013583003 D,D2,D3,E+,E-,E,RMS= 0.41311E-01 0.41351E-01 0.41270E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.291E-01 predicted gradient component= 0.2911519914E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4135103193E-01 0.2908923006E-01 1.234602686 after 37 steps, step: 0.0019651918 D,D2,D3,E+,E-,E,RMS= 0.40621E-01 0.40642E-01 0.40600E-01 -1035.86244672 -1035.86244672 -1035.86244674 0.334E-01 predicted gradient component= 0.3087734513E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4064209454E-01 0.3344792752E-01 1.744342641 after 38 steps, step: 0.0039697043 D,D2,D3,E+,E-,E,RMS= 0.39626E-01 0.39622E-01 0.39631E-01 -1035.86244672 -1035.86244673 -1035.86244674 0.730E-01 predicted gradient component= 0.3258264769E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3962174385E-01 0.7296253826E-01 2.575229139 after 39 steps, step: 0.0061958145 D,D2,D3,E+,E-,E,RMS= 0.38345E-01 0.38393E-01 0.38296E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.344E-01 predicted gradient component= 0.3100240065E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3839330803E-01 0.3442274177E-01 3.199609221 after 40 steps, step: 0.0061005078 D,D2,D3,E+,E-,E,RMS= 0.37565E-01 0.37614E-01 0.37517E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.266E-01 predicted gradient component= 0.3046807251E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3761412030E-01 0.2657443246E-01 2.071529842 after 41 steps, step: 0.0023648228 D,D2,D3,E+,E-,E,RMS= 0.36800E-01 0.36849E-01 0.36750E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.435E-01 predicted gradient component= 0.3287823347E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3684918500E-01 0.4346176643E-01 2.075854046 after 42 steps, step: 0.0032808809 D,D2,D3,E+,E-,E,RMS= 0.36246E-01 0.36286E-01 0.36205E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.498E-01 predicted gradient component= 0.3376499080E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3628624776E-01 0.4975305649E-01 1.551379029 after 43 steps, step: 0.0025976441 D,D2,D3,E+,E-,E,RMS= 0.35762E-01 0.35790E-01 0.35733E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.298E-01 predicted gradient component= 0.3416289474E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3579020586E-01 0.2981051022E-01 1.385971078 after 44 steps, step: 0.0005361655 D,D2,D3,E+,E-,E,RMS= 0.35143E-01 0.35167E-01 0.35120E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.280E-01 predicted gradient component= 0.3161630957E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3516702430E-01 0.2803563594E-01 1.772062254 after 45 steps, step: 0.0015193746 D,D2,D3,E+,E-,E,RMS= 0.34621E-01 0.34676E-01 0.34567E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.367E-01 predicted gradient component= 0.3160494089E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3467600219E-01 0.3666897661E-01 1.416028605 after 46 steps, step: 0.0016033929 D,D2,D3,E+,E-,E,RMS= 0.33544E-01 0.33573E-01 0.33514E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.353E-01 predicted gradient component= 0.3092281986E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3357273621E-01 0.3533276043E-01 3.286196196 after 47 steps, step: 0.0047643053 D,D2,D3,E+,E-,E,RMS= 0.33836E-01 0.33852E-01 0.33821E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.111 predicted gradient component= 0.3258264769E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3385194427E-01 0.1114066985 0.8247918052 after 48 steps, step: 0.0047059754 D,D2,D3,E+,E-,E,RMS= 0.32563E-01 0.32632E-01 0.32493E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.300E-01 predicted gradient component= 0.3485638445E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3263249528E-01 0.3003621797E-01 3.736916179 after 49 steps, step: 0.0010373114 D,D2,D3,E+,E-,E,RMS= 0.32336E-01 0.32382E-01 0.32290E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.204E-01 predicted gradient component= 0.3258264769E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3238195702E-01 0.2036854481E-01 0.7736970860 after 50 steps, step: 0.0004194094 D,D2,D3,E+,E-,E,RMS= 0.31918E-01 0.31940E-01 0.31896E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.258E-01 predicted gradient component= 0.3406057658E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3194006763E-01 0.2580900819E-01 1.383495476 after 51 steps, step: 0.0016958416 D,D2,D3,E+,E-,E,RMS= 0.31338E-01 0.31368E-01 0.31308E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.422E-01 predicted gradient component= 0.3358309186E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3136803521E-01 0.4220049059E-01 1.823615697 after 52 steps, step: 0.0024699836 D,D2,D3,E+,E-,E,RMS= 0.30636E-01 0.30668E-01 0.30604E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.366E-01 predicted gradient component= 0.3523155101E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3066783802E-01 0.3661945610E-01 2.283164520 after 53 steps, step: 0.0042699977 D,D2,D3,E+,E-,E,RMS= 0.30130E-01 0.30153E-01 0.30106E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.268E-01 predicted gradient component= 0.3485638445E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3015324426E-01 0.2675069984E-01 1.706595010 after 54 steps, step: 0.0018847504 D,D2,D3,E+,E-,E,RMS= 0.29621E-01 0.29653E-01 0.29589E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.264E-01 predicted gradient component= 0.3439026841E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2965253503E-01 0.2639019399E-01 1.688588275 after 55 steps, step: 0.0022386283 D,D2,D3,E+,E-,E,RMS= 0.29461E-01 0.29478E-01 0.29444E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.571E-01 predicted gradient component= 0.3433342499E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2947835230E-01 0.5707282435E-01 0.5908835330 after 56 steps, step: 0.0027504594 D,D2,D3,E+,E-,E,RMS= 0.29052E-01 0.29086E-01 0.29018E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.249E-01 predicted gradient component= 0.3507238944E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2908643778E-01 0.2492069456E-01 1.347413233 after 57 steps, step: 0.0003247891 D,D2,D3,E+,E-,E,RMS= 0.28785E-01 0.28782E-01 0.28788E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.196E-01 predicted gradient component= 0.3459490472E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2878228891E-01 0.1958780339E-01 1.056722339 after 58 steps, step: 0.0006764625 D,D2,D3,E+,E-,E,RMS= 0.28475E-01 0.28496E-01 0.28454E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.225E-01 predicted gradient component= 0.3373088475E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2849553831E-01 0.2254188676E-01 1.006299977 after 59 steps, step: 0.0013684579 D,D2,D3,E+,E-,E,RMS= 0.28083E-01 0.28134E-01 0.28032E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.473E-01 predicted gradient component= 0.3700506568E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2813423197E-01 0.4732084182E-01 1.284223229 after 60 steps, step: 0.0029774442 D,D2,D3,E+,E-,E,RMS= 0.27680E-01 0.27700E-01 0.27660E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.196E-01 predicted gradient component= 0.3670947990E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2769984598E-01 0.1963759264E-01 1.568189195 after 61 steps, step: 0.0025399582 D,D2,D3,E+,E-,E,RMS= 0.27474E-01 0.27479E-01 0.27469E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.185E-01 predicted gradient component= 0.3564082363E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2747857846E-01 0.1847564863E-01 0.8052363931 after 62 steps, step: 0.0010312881 D,D2,D3,E+,E-,E,RMS= 0.27070E-01 0.27079E-01 0.27060E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.283E-01 predicted gradient component= 0.3377635949E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2707908613E-01 0.2825339826E-01 1.475279959 after 63 steps, step: 0.0030899984 D,D2,D3,E+,E-,E,RMS= 0.26899E-01 0.26920E-01 0.26879E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.636E-01 predicted gradient component= 0.3235527402E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2691971096E-01 0.6359308801E-01 0.5920389519 after 64 steps, step: 0.0048274162 D,D2,D3,E+,E-,E,RMS= 0.26455E-01 0.26455E-01 0.26455E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.244E-01 predicted gradient component= 0.3557261152E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2645462897E-01 0.2442446612E-01 1.758036340 after 65 steps, step: 0.0003190048 D,D2,D3,E+,E-,E,RMS= 0.26148E-01 0.26192E-01 0.26103E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.189E-01 predicted gradient component= 0.3295781426E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2619174161E-01 0.1894951797E-01 1.003703227 after 66 steps, step: 0.0011298400 D,D2,D3,E+,E-,E,RMS= 0.25913E-01 0.25928E-01 0.25899E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.241E-01 predicted gradient component= 0.3515197022E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2592807492E-01 0.2410006251E-01 1.016915796 after 67 steps, step: 0.0021933870 D,D2,D3,E+,E-,E,RMS= 0.25341E-01 0.25374E-01 0.25307E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.311E-01 predicted gradient component= 0.3281002137E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2537414753E-01 0.3114623431E-01 2.183038444 after 68 steps, step: 0.0042632424 D,D2,D3,E+,E-,E,RMS= 0.25531E-01 0.25573E-01 0.25490E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.956E-01 predicted gradient component= 0.3633431334E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2557277417E-01 0.9555085447E-01 0.7767113465 after 69 steps, step: 0.0090105582 D,D2,D3,E+,E-,E,RMS= 0.24594E-01 0.24618E-01 0.24571E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.256E-01 predicted gradient component= 0.3583409125E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2461762080E-01 0.2557938485E-01 3.879958079 after 70 steps, step: 0.0017008879 D,D2,D3,E+,E-,E,RMS= 0.24427E-01 0.24430E-01 0.24423E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.210E-01 predicted gradient component= 0.3639115675E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2443031408E-01 0.2099527337E-01 0.7666979768 after 71 steps, step: 0.0003223041 D,D2,D3,E+,E-,E,RMS= 0.23952E-01 0.23945E-01 0.23959E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.245E-01 predicted gradient component= 0.3295781426E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2394546827E-01 0.2450290273E-01 2.024791506 after 72 steps, step: 0.0031280381 D,D2,D3,E+,E-,E,RMS= 0.23574E-01 0.23557E-01 0.23591E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.577E-01 predicted gradient component= 0.3450395525E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2355676381E-01 0.5774248363E-01 1.650075795 after 73 steps, step: 0.0056775176 D,D2,D3,E+,E-,E,RMS= 0.22982E-01 0.23021E-01 0.22944E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.276E-01 predicted gradient component= 0.3589093467E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2302130151E-01 0.2759016623E-01 2.325942792 after 74 steps, step: 0.0038560781 D,D2,D3,E+,E-,E,RMS= 0.22562E-01 0.22594E-01 0.22531E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.232E-01 predicted gradient component= 0.3464037945E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2259369877E-01 0.2320379845E-01 1.892575176 after 75 steps, step: 0.0044953103 D,D2,D3,E+,E-,E,RMS= 0.22159E-01 0.22174E-01 0.22144E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.288E-01 predicted gradient component= 0.3535660653E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2217386927E-01 0.2883132716E-01 1.893352478 after 76 steps, step: 0.0053645324 D,D2,D3,E+,E-,E,RMS= 0.21995E-01 0.22030E-01 0.21960E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.752E-01 predicted gradient component= 0.3575451046E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2202972498E-01 0.7521689086E-01 0.6543172379 after 77 steps, step: 0.0106219001 D,D2,D3,E+,E-,E,RMS= 0.21377E-01 0.21419E-01 0.21335E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.233E-01 predicted gradient component= 0.3709601515E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2141919243E-01 0.2325748467E-01 2.850399489 after 78 steps, step: 0.0006133104 D,D2,D3,E+,E-,E,RMS= 0.21240E-01 0.21243E-01 0.21237E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.173E-01 predicted gradient component= 0.3702780305E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2124268837E-01 0.1733788400E-01 0.8308932327 after 79 steps, step: 0.0003495587 D,D2,D3,E+,E-,E,RMS= 0.20976E-01 0.21001E-01 0.20951E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.210E-01 predicted gradient component= 0.3906279744E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2100066994E-01 0.2097022927E-01 1.152431962 after 80 steps, step: 0.0016989434 D,D2,D3,E+,E-,E,RMS= 0.20606E-01 0.20610E-01 0.20601E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.320E-01 predicted gradient component= 0.3528839443E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2061028476E-01 0.3204526289E-01 1.894127998 after 81 steps, step: 0.0036601382 D,D2,D3,E+,E-,E,RMS= 0.20249E-01 0.20277E-01 0.20220E-01 -1035.86244673 -1035.86244673 -1035.86244674 0.333E-01 predicted gradient component= 0.3652758096E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2027701139E-01 0.3332011665E-01 1.643602019 after 82 steps, step: 0.0059627466 D,D2,D3,E+,E-,E,RMS= 0.20003E-01 0.20023E-01 0.19982E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.179E-01 predicted gradient component= 0.3667537385E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2002332309E-01 0.1786834671E-01 1.266964064 after 83 steps, step: 0.0010184508 D,D2,D3,E+,E-,E,RMS= 0.19807E-01 0.19856E-01 0.19759E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.185E-01 predicted gradient component= 0.3901732271E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1985567222E-01 0.1849416931E-01 0.8443474556 after 84 steps, step: 0.0008605652 D,D2,D3,E+,E-,E,RMS= 0.19651E-01 0.19611E-01 0.19691E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.235E-01 predicted gradient component= 0.3793729775E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1961053955E-01 0.2345172385E-01 1.250004715 after 85 steps, step: 0.0024800515 D,D2,D3,E+,E-,E,RMS= 0.19365E-01 0.19370E-01 0.19359E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.366E-01 predicted gradient component= 0.3823288353E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1936960898E-01 0.3655395047E-01 1.243858765 after 86 steps, step: 0.0055586410 D,D2,D3,E+,E-,E,RMS= 0.19068E-01 0.19102E-01 0.19033E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.188E-01 predicted gradient component= 0.3508375812E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1910217619E-01 0.1878207436E-01 1.400012150 after 87 steps, step: 0.0013704519 D,D2,D3,E+,E-,E,RMS= 0.18857E-01 0.18884E-01 0.18830E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.178E-01 predicted gradient component= 0.3735749488E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1888399331E-01 0.1778356321E-01 1.155385261 after 88 steps, step: 0.0023389145 D,D2,D3,E+,E-,E,RMS= 0.18657E-01 0.18689E-01 0.18625E-01 -1035.86244673 -1035.86244674 -1035.86244674 0.215E-01 predicted gradient component= 0.3732338882E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1868890880E-01 0.2151851091E-01 1.043851829 after 89 steps, step: 0.0032020126 D,D2,D3,E+,E-,E,RMS= 0.18501E-01 0.18527E-01 0.18476E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.351E-01 predicted gradient component= 0.3836930773E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1852676830E-01 0.3507170053E-01 0.8751688281 after 90 steps, step: 0.0066130814 D,D2,D3,E+,E-,E,RMS= 0.18316E-01 0.18341E-01 0.18290E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.132E-01 predicted gradient component= 0.3902869139E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1834142369E-01 0.1324545015E-01 1.010524620 after 91 steps, step: 0.0002911686 D,D2,D3,E+,E-,E,RMS= 0.18253E-01 0.18258E-01 0.18247E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.131E-01 predicted gradient component= 0.3656168701E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1825791873E-01 0.1308285157E-01 0.4573629858 after 92 steps, step: 0.0003716269 D,D2,D3,E+,E-,E,RMS= 0.18130E-01 0.18128E-01 0.18133E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.161E-01 predicted gradient component= 0.3898321665E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1812772346E-01 0.1606384511E-01 0.7182107910 after 93 steps, step: 0.0014973831 D,D2,D3,E+,E-,E,RMS= 0.18008E-01 0.18014E-01 0.18001E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.387E-01 predicted gradient component= 0.3575451046E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1801435681E-01 0.3866721466E-01 0.6293128340 after 94 steps, step: 0.0039375566 D,D2,D3,E+,E-,E,RMS= 0.17782E-01 0.17819E-01 0.17745E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.153E-01 predicted gradient component= 0.3608420229E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1781890576E-01 0.1534888663E-01 1.096874571 after 95 steps, step: 0.0014503383 D,D2,D3,E+,E-,E,RMS= 0.17699E-01 0.17740E-01 0.17658E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.106E-01 predicted gradient component= 0.3722107067E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1774009847E-01 0.1064098983E-01 0.4442325145 after 96 steps, step: 0.0008777459 D,D2,D3,E+,E-,E,RMS= 0.17641E-01 0.17660E-01 0.17622E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.126E-01 predicted gradient component= 0.3581135388E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1765993160E-01 0.1260248404E-01 0.4539478227 after 97 steps, step: 0.0015518828 D,D2,D3,E+,E-,E,RMS= 0.17512E-01 0.17563E-01 0.17462E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.275E-01 predicted gradient component= 0.3567492968E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1756250796E-01 0.2749054810E-01 0.5547251100 after 98 steps, step: 0.0027762419 D,D2,D3,E+,E-,E,RMS= 0.17445E-01 0.17440E-01 0.17449E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.154E-01 predicted gradient component= 0.3605009624E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1743963273E-01 0.1542512372E-01 0.7045746104 after 99 steps, step: 0.0017948802 D,D2,D3,E+,E-,E,RMS= 0.17355E-01 0.17322E-01 0.17389E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.118E-01 predicted gradient component= 0.3542481863E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1732191066E-01 0.1176136510E-01 0.6796136539 after 100 steps, step: 0.0020929745 D,D2,D3,E+,E-,E,RMS= 0.17180E-01 0.17226E-01 0.17134E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.147E-01 predicted gradient component= 0.3598188414E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1722578715E-01 0.1473079038E-01 0.5580210210 after 101 steps, step: 0.0017952172 D,D2,D3,E+,E-,E,RMS= 0.17047E-01 0.17078E-01 0.17016E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.275E-01 predicted gradient component= 0.3516333891E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1707839761E-01 0.2747913752E-01 0.8630173508 after 102 steps, step: 0.0044933125 D,D2,D3,E+,E-,E,RMS= 0.16892E-01 0.16914E-01 0.16871E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.156E-01 predicted gradient component= 0.3615241440E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1691388673E-01 0.1555199757E-01 0.9726379807 after 103 steps, step: 0.0024427000 D,D2,D3,E+,E-,E,RMS= 0.16766E-01 0.16782E-01 0.16750E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.141E-01 predicted gradient component= 0.3425384421E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1678230822E-01 0.1409765414E-01 0.7840310825 after 104 steps, step: 0.0015633904 D,D2,D3,E+,E-,E,RMS= 0.16599E-01 0.16624E-01 0.16575E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.191E-01 predicted gradient component= 0.3583409125E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1662373774E-01 0.1912804872E-01 0.9538797834 after 105 steps, step: 0.0024371191 D,D2,D3,E+,E-,E,RMS= 0.16472E-01 0.16463E-01 0.16481E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.251E-01 predicted gradient component= 0.3494733392E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1646273471E-01 0.2507678260E-01 0.9779847423 after 106 steps, step: 0.0040895393 D,D2,D3,E+,E-,E,RMS= 0.16254E-01 0.16310E-01 0.16198E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.165E-01 predicted gradient component= 0.3425384421E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1631021029E-01 0.1650599434E-01 0.9351468366 after 107 steps, step: 0.0015361112 D,D2,D3,E+,E-,E,RMS= 0.16183E-01 0.16162E-01 0.16204E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.141E-01 predicted gradient component= 0.3360582923E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1616154171E-01 0.1412571387E-01 0.9198911195 after 108 steps, step: 0.0019631100 D,D2,D3,E+,E-,E,RMS= 0.16025E-01 0.16014E-01 0.16035E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.166E-01 predicted gradient component= 0.3685727279E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1601441709E-01 0.1657870816E-01 0.9187010332 after 109 steps, step: 0.0020664766 D,D2,D3,E+,E-,E,RMS= 0.15711E-01 0.15756E-01 0.15666E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.291E-01 predicted gradient component= 0.3533386916E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1575638702E-01 0.2914971633E-01 1.637622079 after 110 steps, step: 0.0077119135 D,D2,D3,E+,E-,E,RMS= 0.15587E-01 0.15592E-01 0.15583E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.266E-01 predicted gradient component= 0.3171862772E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1559197491E-01 0.2662176167E-01 1.054466189 after 111 steps, step: 0.0034449110 D,D2,D3,E+,E-,E,RMS= 0.15448E-01 0.15469E-01 0.15428E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.146E-01 predicted gradient component= 0.3300328899E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1546893447E-01 0.1464167508E-01 0.7954035097 after 112 steps, step: 0.0002539888 D,D2,D3,E+,E-,E,RMS= 0.15362E-01 0.15366E-01 0.15358E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.128E-01 predicted gradient component= 0.3271907190E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1536630367E-01 0.1283777448E-01 0.6678951782 after 113 steps, step: 0.0008964752 D,D2,D3,E+,E-,E,RMS= 0.15181E-01 0.15228E-01 0.15134E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.169E-01 predicted gradient component= 0.3344666766E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1522847790E-01 0.1686462528E-01 0.9050528078 after 114 steps, step: 0.0023141447 D,D2,D3,E+,E-,E,RMS= 0.15030E-01 0.15018E-01 0.15043E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.308E-01 predicted gradient component= 0.3260538506E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1501798998E-01 0.3084908588E-01 1.401571865 after 115 steps, step: 0.0063988222 D,D2,D3,E+,E-,E,RMS= 0.14762E-01 0.14801E-01 0.14722E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.200E-01 predicted gradient component= 0.3174136509E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1480112339E-01 0.1995332951E-01 1.465203533 after 116 steps, step: 0.0030514786 D,D2,D3,E+,E-,E,RMS= 0.14649E-01 0.14638E-01 0.14659E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.170E-01 predicted gradient component= 0.3308286978E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1463832599E-01 0.1698427942E-01 1.112131281 after 117 steps, step: 0.0022773028 D,D2,D3,E+,E-,E,RMS= 0.14436E-01 0.14458E-01 0.14414E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.196E-01 predicted gradient component= 0.3049080988E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1445806265E-01 0.1964222845E-01 1.246801483 after 118 steps, step: 0.0038284996 D,D2,D3,E+,E-,E,RMS= 0.14368E-01 0.14349E-01 0.14387E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.394E-01 predicted gradient component= 0.2937667887E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1434853818E-01 0.3943763440E-01 0.7633144717 after 119 steps, step: 0.0066373366 D,D2,D3,E+,E-,E,RMS= 0.14129E-01 0.14172E-01 0.14087E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.162E-01 predicted gradient component= 0.3142304195E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1417184355E-01 0.1623501530E-01 1.246800618 after 120 steps, step: 0.0002090553 D,D2,D3,E+,E-,E,RMS= 0.14048E-01 0.14068E-01 0.14027E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.114E-01 predicted gradient component= 0.3027480489E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1406774310E-01 0.1141109682E-01 0.7399939855 after 121 steps, step: 0.0012407267 D,D2,D3,E+,E-,E,RMS= 0.13972E-01 0.13985E-01 0.13960E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.137E-01 predicted gradient component= 0.3199147613E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1398466448E-01 0.1373854143E-01 0.5940694215 after 122 steps, step: 0.0020946854 D,D2,D3,E+,E-,E,RMS= 0.13798E-01 0.13815E-01 0.13782E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.237E-01 predicted gradient component= 0.2961542123E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1381501054E-01 0.2367879830E-01 1.228040608 after 123 steps, step: 0.0038943587 D,D2,D3,E+,E-,E,RMS= 0.13667E-01 0.13686E-01 0.13647E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.244E-01 predicted gradient component= 0.2936531018E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1368601206E-01 0.2442474368E-01 0.9425571581 after 124 steps, step: 0.0048729884 D,D2,D3,E+,E-,E,RMS= 0.13537E-01 0.13575E-01 0.13500E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.130E-01 predicted gradient component= 0.2856950232E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1357505199E-01 0.1295303970E-01 0.8173822765 after 125 steps, step: 0.0003274416 D,D2,D3,E+,E-,E,RMS= 0.13471E-01 0.13474E-01 0.13467E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.134E-01 predicted gradient component= 0.2714841685E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1347408469E-01 0.1340038199E-01 0.7493443594 after 126 steps, step: 0.0004777534 D,D2,D3,E+,E-,E,RMS= 0.13339E-01 0.13363E-01 0.13314E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.139E-01 predicted gradient component= 0.2992237569E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1336343979E-01 0.1387670463E-01 0.8279672137 after 127 steps, step: 0.0013657506 D,D2,D3,E+,E-,E,RMS= 0.13324E-01 0.13352E-01 0.13295E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.427E-01 predicted gradient component= 0.2859223969E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1335197614E-01 0.4274593828E-01 0.8585733685E-01 after 128 steps, step: 0.0039914079 D,D2,D3,E+,E-,E,RMS= 0.13157E-01 0.13152E-01 0.13162E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.125E-01 predicted gradient component= 0.2869455784E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1315173597E-01 0.1246723421E-01 1.522537935 after 129 steps, step: 0.0004273194 D,D2,D3,E+,E-,E,RMS= 0.13047E-01 0.13091E-01 0.13003E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.103E-01 predicted gradient component= 0.2894466888E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1309100482E-01 0.1026542755E-01 0.4639151064 after 130 steps, step: 0.0008670150 D,D2,D3,E+,E-,E,RMS= 0.12972E-01 0.12988E-01 0.12955E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.136E-01 predicted gradient component= 0.2677325028E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1298819751E-01 0.1358750167E-01 0.7915440993 after 131 steps, step: 0.0025820061 D,D2,D3,E+,E-,E,RMS= 0.12856E-01 0.12875E-01 0.12837E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.262E-01 predicted gradient component= 0.2688693712E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1287546016E-01 0.2623258865E-01 0.8755986563 after 132 steps, step: 0.0039233416 D,D2,D3,E+,E-,E,RMS= 0.12751E-01 0.12742E-01 0.12760E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.138E-01 predicted gradient component= 0.2639808372E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1274164099E-01 0.1381819882E-01 1.050250645 after 133 steps, step: 0.0032115405 D,D2,D3,E+,E-,E,RMS= 0.12622E-01 0.12652E-01 0.12593E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.115E-01 predicted gradient component= 0.2843307811E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1265222354E-01 0.1146132070E-01 0.7067331114 after 134 steps, step: 0.0014999329 D,D2,D3,E+,E-,E,RMS= 0.12546E-01 0.12535E-01 0.12557E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.143E-01 predicted gradient component= 0.2596607374E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1253512916E-01 0.1429974253E-01 0.9341298190 after 135 steps, step: 0.0027511068 D,D2,D3,E+,E-,E,RMS= 0.12504E-01 0.12530E-01 0.12477E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.365E-01 predicted gradient component= 0.2521574061E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1253012987E-01 0.3645781870E-01 0.3989814935E-01 after 136 steps, step: 0.0039752428 D,D2,D3,E+,E-,E,RMS= 0.12365E-01 0.12397E-01 0.12333E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.118E-01 predicted gradient component= 0.2663682608E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1239748885E-01 0.1181045824E-01 1.069902271 after 137 steps, step: 0.0006433096 D,D2,D3,E+,E-,E,RMS= 0.12380E-01 0.12355E-01 0.12406E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.839E-02 predicted gradient component= 0.2444267011E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1235461008E-01 0.8386586217E-02 0.3470669967 after 138 steps, step: 0.0002200029 D,D2,D3,E+,E-,E,RMS= 0.12293E-01 0.12292E-01 0.12294E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.109E-01 predicted gradient component= 0.2548858902E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1229242703E-01 0.1090640190E-01 0.5058646879 after 139 steps, step: 0.0011173989 D,D2,D3,E+,E-,E,RMS= 0.12129E-01 0.12188E-01 0.12069E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.143E-01 predicted gradient component= 0.2493152351E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1218842012E-01 0.1425244228E-01 0.8533256333 after 140 steps, step: 0.0018916537 D,D2,D3,E+,E-,E,RMS= 0.12098E-01 0.12121E-01 0.12075E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.342E-01 predicted gradient component= 0.2620481609E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1212058347E-01 0.3416874923E-01 0.5596813475 after 141 steps, step: 0.0047714003 D,D2,D3,E+,E-,E,RMS= 0.11939E-01 0.11964E-01 0.11915E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.132E-01 predicted gradient component= 0.2411297828E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1196379714E-01 0.1324657875E-01 1.310506437 after 142 steps, step: 0.0007339234 D,D2,D3,E+,E-,E,RMS= 0.11868E-01 0.11896E-01 0.11841E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.125E-01 predicted gradient component= 0.2340811989E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1189579549E-01 0.1249636243E-01 0.5716443926 after 143 steps, step: 0.0004043926 D,D2,D3,E+,E-,E,RMS= 0.11734E-01 0.11770E-01 0.11699E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.142E-01 predicted gradient component= 0.2412434696E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1176960809E-01 0.1415768017E-01 1.072146196 after 144 steps, step: 0.0021199545 D,D2,D3,E+,E-,E,RMS= 0.11748E-01 0.11750E-01 0.11745E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.456E-01 predicted gradient component= 0.2455635695E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1175039519E-01 0.4555579280E-01 0.1635085625 after 145 steps, step: 0.0048021632 D,D2,D3,E+,E-,E,RMS= 0.11477E-01 0.11552E-01 0.11403E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.152E-01 predicted gradient component= 0.2382876119E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1155161943E-01 0.1522371284E-01 1.720760957 after 146 steps, step: 0.0007135282 D,D2,D3,E+,E-,E,RMS= 0.11473E-01 0.11479E-01 0.11466E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.101E-01 predicted gradient component= 0.2186197889E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1147941965E-01 0.1010685602E-01 0.6289497428 after 147 steps, step: 0.0012166746 D,D2,D3,E+,E-,E,RMS= 0.11407E-01 0.11393E-01 0.11422E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.130E-01 predicted gradient component= 0.2211208994E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1139306442E-01 0.1297890112E-01 0.7579631496 after 148 steps, step: 0.0026782218 D,D2,D3,E+,E-,E,RMS= 0.11254E-01 0.11260E-01 0.11247E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.166E-01 predicted gradient component= 0.2424940249E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1126030705E-01 0.1658606513E-01 1.178985321 after 149 steps, step: 0.0035354975 D,D2,D3,E+,E-,E,RMS= 0.11180E-01 0.11194E-01 0.11165E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.385E-01 predicted gradient component= 0.2137312549E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1119373621E-01 0.3847341809E-01 0.5947150826 after 150 steps, step: 0.0088391951 D,D2,D3,E+,E-,E,RMS= 0.10955E-01 0.10999E-01 0.10910E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.129E-01 predicted gradient component= 0.2053184289E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1099923234E-01 0.1290851672E-01 1.768340434 after 151 steps, step: 0.0004849401 D,D2,D3,E+,E-,E,RMS= 0.10894E-01 0.10936E-01 0.10853E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.123E-01 predicted gradient component= 0.2138449418E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1093575696E-01 0.1226636689E-01 0.5804388305 after 152 steps, step: 0.0004172354 D,D2,D3,E+,E-,E,RMS= 0.10735E-01 0.10793E-01 0.10678E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.142E-01 predicted gradient component= 0.2028173185E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1079286477E-01 0.1423657705E-01 1.323950543 after 153 steps, step: 0.0019762233 D,D2,D3,E+,E-,E,RMS= 0.10770E-01 0.10745E-01 0.10795E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.403E-01 predicted gradient component= 0.2065689841E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1074469780E-01 0.4030865596E-01 0.4482859342 after 154 steps, step: 0.0051996802 D,D2,D3,E+,E-,E,RMS= 0.10501E-01 0.10560E-01 0.10442E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.144E-01 predicted gradient component= 0.1778062142E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1055996259E-01 0.1443437923E-01 1.749392678 after 155 steps, step: 0.0013877986 D,D2,D3,E+,E-,E,RMS= 0.10454E-01 0.10492E-01 0.10416E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.102E-01 predicted gradient component= 0.2086153472E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1049190039E-01 0.1016675581E-01 0.6487118148 after 156 steps, step: 0.0016776388 D,D2,D3,E+,E-,E,RMS= 0.10353E-01 0.10405E-01 0.10301E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.129E-01 predicted gradient component= 0.2291926648E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1040537955E-01 0.1290191741E-01 0.8315010293 after 157 steps, step: 0.0035138497 D,D2,D3,E+,E-,E,RMS= 0.10292E-01 0.10282E-01 0.10301E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.219E-01 predicted gradient component= 0.2173692337E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1028222827E-01 0.2187644207E-01 1.197710034 after 158 steps, step: 0.0050249155 D,D2,D3,E+,E-,E,RMS= 0.10141E-01 0.10146E-01 0.10136E-01 -1035.86244674 -1035.86244674 -1035.86244674 0.148E-01 predicted gradient component= 0.2100932761E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1014617343E-01 0.1482658898E-01 1.340947382 after 159 steps, step: 0.0056711158 D,D2,D3,E+,E-,E,RMS= 0.10014E-01 0.10031E-01 0.99983E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.121E-01 predicted gradient component= 0.2039541869E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1003062925E-01 0.1214340153E-01 1.151913586 after 160 steps, step: 0.0030657185 D,D2,D3,E+,E-,E,RMS= 0.98585E-02 0.98603E-02 0.98567E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.162E-01 predicted gradient component= 0.2013393896E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9860263449E-02 0.1619835455E-01 1.727801664 after 161 steps, step: 0.0051807701 D,D2,D3,E+,E-,E,RMS= 0.97443E-02 0.97536E-02 0.97351E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.312E-01 predicted gradient component= 0.1996340870E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9753582304E-02 0.3123294228E-01 1.093763730 after 162 steps, step: 0.0055090746 D,D2,D3,E+,E-,E,RMS= 0.95984E-02 0.95933E-02 0.96034E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.166E-01 predicted gradient component= 0.1811031325E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9593315802E-02 0.1655051913E-01 1.670605914 after 163 steps, step: 0.0004407758 D,D2,D3,E+,E-,E,RMS= 0.94142E-02 0.94568E-02 0.93716E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.129E-01 predicted gradient component= 0.1859916665E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9456795949E-02 0.1294672432E-01 1.443616363 after 164 steps, step: 0.0007489436 D,D2,D3,E+,E-,E,RMS= 0.93542E-02 0.93384E-02 0.93699E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.157E-01 predicted gradient component= 0.1800799510E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9338432524E-02 0.1574554855E-01 1.267487069 after 165 steps, step: 0.0018966891 D,D2,D3,E+,E-,E,RMS= 0.90981E-02 0.91120E-02 0.90842E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.223E-01 predicted gradient component= 0.1770104063E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9112034724E-02 0.2226272638E-01 2.484602029 after 166 steps, step: 0.0063168351 D,D2,D3,E+,E-,E,RMS= 0.89371E-02 0.89191E-02 0.89552E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.192E-01 predicted gradient component= 0.1811031325E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8919114369E-02 0.1923392397E-01 2.162999011 after 167 steps, step: 0.0044302470 D,D2,D3,E+,E-,E,RMS= 0.87662E-02 0.87756E-02 0.87567E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.158E-01 predicted gradient component= 0.1858779797E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8775637547E-02 0.1581787253E-01 1.634944709 after 168 steps, step: 0.0025332871 D,D2,D3,E+,E-,E,RMS= 0.86643E-02 0.86221E-02 0.87065E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.240E-01 predicted gradient component= 0.1432454155E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8622123536E-02 0.2402550424E-01 1.780466388 after 169 steps, step: 0.0054467009 D,D2,D3,E+,E-,E,RMS= 0.84178E-02 0.84586E-02 0.83771E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.175E-01 predicted gradient component= 0.1706439434E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8458550127E-02 0.1753215734E-01 1.933823239 after 170 steps, step: 0.0031735518 D,D2,D3,E+,E-,E,RMS= 0.83141E-02 0.83230E-02 0.83053E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.162E-01 predicted gradient component= 0.1637090463E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8322955435E-02 0.1621452155E-01 1.629165187 after 171 steps, step: 0.0020797327 D,D2,D3,E+,E-,E,RMS= 0.80986E-02 0.81372E-02 0.80600E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.284E-01 predicted gradient component= 0.1410853656E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8137174892E-02 0.2839487419E-01 2.283108633 after 172 steps, step: 0.0063880423 D,D2,D3,E+,E-,E,RMS= 0.79776E-02 0.80168E-02 0.79384E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.228E-01 predicted gradient component= 0.1692797014E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8016821805E-02 0.2276085825E-01 1.501256862 after 173 steps, step: 0.0040677284 D,D2,D3,E+,E-,E,RMS= 0.78753E-02 0.79253E-02 0.78253E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.122E-01 predicted gradient component= 0.1409716788E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7925346171E-02 0.1216979193E-01 1.154216264 after 174 steps, step: 0.0006317599 D,D2,D3,E+,E-,E,RMS= 0.77634E-02 0.78199E-02 0.77070E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.105E-01 predicted gradient component= 0.1430180419E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7819901755E-02 0.1054668222E-01 1.348411003 after 175 steps, step: 0.0009853830 D,D2,D3,E+,E-,E,RMS= 0.77175E-02 0.77214E-02 0.77137E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.145E-01 predicted gradient component= 0.1466560207E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7721366750E-02 0.1449401775E-01 1.276134245 after 176 steps, step: 0.0025517603 D,D2,D3,E+,E-,E,RMS= 0.75479E-02 0.75840E-02 0.75118E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.261E-01 predicted gradient component= 0.1437001629E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7584020205E-02 0.2606034481E-01 1.810999188 after 177 steps, step: 0.0065447037 D,D2,D3,E+,E-,E,RMS= 0.74538E-02 0.74317E-02 0.74758E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.137E-01 predicted gradient component= 0.1344915290E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7431718551E-02 0.1374079316E-01 2.049346364 after 178 steps, step: 0.0032101060 D,D2,D3,E+,E-,E,RMS= 0.73010E-02 0.73211E-02 0.72808E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.137E-01 predicted gradient component= 0.1374473868E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7321142016E-02 0.1365394581E-01 1.510372772 after 179 steps, step: 0.0026575223 D,D2,D3,E+,E-,E,RMS= 0.72055E-02 0.71883E-02 0.72227E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.174E-01 predicted gradient component= 0.1217586032E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7188259508E-02 0.1736881387E-01 1.848604766 after 180 steps, step: 0.0043275198 D,D2,D3,E+,E-,E,RMS= 0.70186E-02 0.70439E-02 0.69932E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.276E-01 predicted gradient component= 0.9094947018E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.7043926293E-02 0.2763942155E-01 2.049044933 after 181 steps, step: 0.0093172919 D,D2,D3,E+,E-,E,RMS= 0.68403E-02 0.68777E-02 0.68029E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.148E-01 predicted gradient component= 0.9958966984E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.6877676138E-02 0.1475776386E-01 2.417243152 after 182 steps, step: 0.0017490748 D,D2,D3,E+,E-,E,RMS= 0.66461E-02 0.66872E-02 0.66051E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.163E-01 predicted gradient component= 0.1228954716E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6687212391E-02 0.1626591188E-01 2.848178517 after 183 steps, step: 0.0041755133 D,D2,D3,E+,E-,E,RMS= 0.65147E-02 0.65247E-02 0.65047E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.197E-01 predicted gradient component= 0.1014086592E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6524697510E-02 0.1974478593E-01 2.490764981 after 184 steps, step: 0.0046937589 D,D2,D3,E+,E-,E,RMS= 0.63715E-02 0.63877E-02 0.63553E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.478E-01 predicted gradient component= 0.8117240213E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.6387659968E-02 0.4781363477E-01 2.145348104 after 185 steps, step: 0.0156809520 D,D2,D3,E+,E-,E,RMS= 0.60263E-02 0.60881E-02 0.59645E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.157E-01 predicted gradient component= 0.5638867151E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.6088083524E-02 0.1573510492E-01 4.920701941 after 186 steps, step: 0.0010179225 D,D2,D3,E+,E-,E,RMS= 0.59736E-02 0.59912E-02 0.59560E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.143E-01 predicted gradient component= 0.8458300726E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5991163599E-02 0.1433234426E-01 1.617714540 after 187 steps, step: 0.0004453166 D,D2,D3,E+,E-,E,RMS= 0.58149E-02 0.58279E-02 0.58018E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.173E-01 predicted gradient component= 0.7003109204E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5827882827E-02 0.1732221746E-01 2.801716806 after 188 steps, step: 0.0037780354 D,D2,D3,E+,E-,E,RMS= 0.57348E-02 0.57770E-02 0.56927E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.525E-01 predicted gradient component= 0.4445155355E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5776966841E-02 0.5248437694E-01 0.8813619235 after 189 steps, step: 0.0109416013 D,D2,D3,E+,E-,E,RMS= 0.54647E-02 0.54952E-02 0.54342E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.197E-01 predicted gradient component= 0.4411049304E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5495186604E-02 0.1972342389E-01 5.127764660 after 190 steps, step: 0.0012261808 D,D2,D3,E+,E-,E,RMS= 0.53410E-02 0.53522E-02 0.53298E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.140E-01 predicted gradient component= 0.5695710570E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5352192370E-02 0.1403727497E-01 2.671694596 after 191 steps, step: 0.0039445712 D,D2,D3,E+,E-,E,RMS= 0.51946E-02 0.51792E-02 0.52100E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.190E-01 predicted gradient component= 0.2592059900E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.5179179985E-02 0.1901593864E-01 3.340536244 after 192 steps, step: 0.0080632416 D,D2,D3,E+,E-,E,RMS= 0.48217E-02 0.48732E-02 0.47702E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.235E-01 predicted gradient component= 0.2808064892E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.4873189227E-02 0.2351370297E-01 6.279065802 after 193 steps, step: 0.0118252997 D,D2,D3,E+,E-,E,RMS= 0.48426E-02 0.48660E-02 0.48192E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.737E-01 predicted gradient component= -0.2717115422E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.4866021511E-02 0.7372488070E-01 0.1473013671 after 194 steps, step: 0.0313164451 D,D2,D3,E+,E-,E,RMS= 0.42119E-02 0.42537E-02 0.41700E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.202E-01 predicted gradient component= -0.8867573342E-08 xmylbfgs> Eigenvalue, RMS, % change= 0.4253743428E-02 0.2016199374E-01 14.39386490 after 195 steps, step: 0.0023909849 D,D2,D3,E+,E-,E,RMS= 0.40795E-02 0.40932E-02 0.40658E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.186E-01 predicted gradient component= -0.2467004379E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.4093239213E-02 0.1857706531E-01 3.921202909 after 196 steps, step: 0.0012213260 D,D2,D3,E+,E-,E,RMS= 0.37103E-02 0.36867E-02 0.37339E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.238E-01 predicted gradient component= -0.3149125405E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.3686657312E-02 0.2377930039E-01 11.02847015 after 197 steps, step: 0.0066117797 D,D2,D3,E+,E-,E,RMS= 0.32514E-02 0.32974E-02 0.32055E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.595E-01 predicted gradient component= -0.4524736141E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.3297376064E-02 0.5946194059E-01 11.80578861 after 198 steps, step: 0.0195508018 D,D2,D3,E+,E-,E,RMS= 0.27462E-02 0.27601E-02 0.27323E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.296E-01 predicted gradient component= -0.5900346878E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.2760121619E-02 0.2962343748E-01 19.46488305 after 199 steps, step: 0.0139616666 D,D2,D3,E+,E-,E,RMS= 0.23942E-02 0.24102E-02 0.23783E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.215E-01 predicted gradient component= -0.6969003152E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.2410221253E-02 0.2148394084E-01 14.51735463 after 200 steps, step: 0.0127198880 D,D2,D3,E+,E-,E,RMS= 0.20677E-02 0.20762E-02 0.20593E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.264E-01 predicted gradient component= -0.9845280147E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.2076155560E-02 0.2635198090E-01 16.09059065 after 201 steps, step: 0.0172525476 D,D2,D3,E+,E-,E,RMS= 0.18326E-02 0.18820E-02 0.17833E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.671E-01 predicted gradient component= -0.1416537998E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1881982575E-02 0.6710167284E-01 10.31746987 after 202 steps, step: 0.0264443418 D,D2,D3,E+,E-,E,RMS= 0.13883E-02 0.14233E-02 0.13533E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.281E-01 predicted gradient component= -0.1271018846E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1423348512E-02 0.2806834244E-01 32.22219008 after 203 steps, step: 0.0038308496 D,D2,D3,E+,E-,E,RMS= 0.11237E-02 0.11032E-02 0.11442E-02 -1035.86244674 -1035.86244674 -1035.86244674 0.205E-01 predicted gradient component= -0.1373337000E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1103208731E-02 0.2046627581E-01 29.01896726 after 204 steps, step: 0.0057228706 D,D2,D3,E+,E-,E,RMS= 0.78444E-03 0.80084E-03 0.76804E-03 -1035.86244674 -1035.86244674 -1035.86244674 0.286E-01 predicted gradient component= -0.1607531885E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8008379795E-03 0.2857468370E-01 37.75679471 after 205 steps, step: 0.0096173614 D,D2,D3,E+,E-,E,RMS= 0.14506E-03 0.16441E-03 0.12572E-03 -1035.86244674 -1035.86244674 -1035.86244674 0.388E-01 predicted gradient component= -0.1887201506E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1644088409E-03 0.3876512356E-01 387.1015301 after 206 steps, step: 0.0195178158 D,D2,D3,E+,E-,E,RMS= -0.54570E-05 0.49930E-04 -0.60844E-04 -1035.86244674 -1035.86244674 -1035.86244674 0.973E-01 predicted gradient component= -0.2366959961E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4992975678E-04 0.9727484902E-01 229.2802759 after 207 steps, step: 0.0460011526 D,D2,D3,E+,E-,E,RMS= -0.10373E-02 -0.97829E-03 -0.10963E-02 -1035.86244675 -1035.86244674 -1035.86244674 0.277E-01 predicted gradient component= -0.2579554348E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9782851095E-03 0.2770149659E-01 105.1038042 after 208 steps, step: 0.0007837578 D,D2,D3,E+,E-,E,RMS= -0.12283E-02 -0.12185E-02 -0.12380E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.229E-01 predicted gradient component= -0.2604565452E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1218532663E-02 0.2292011848E-01 19.71613568 after 209 steps, step: 0.0006982061 D,D2,D3,E+,E-,E,RMS= -0.16903E-02 -0.17026E-02 -0.16780E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.275E-01 predicted gradient component= -0.2416982170E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1702625688E-02 0.2748286021E-01 28.43214623 after 210 steps, step: 0.0088896221 D,D2,D3,E+,E-,E,RMS= -0.22396E-02 -0.22411E-02 -0.22381E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.770E-01 predicted gradient component= -0.3014974936E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2241133208E-02 0.7701919451E-01 24.02835842 after 211 steps, step: 0.0278071648 D,D2,D3,E+,E-,E,RMS= -0.31400E-02 -0.30851E-02 -0.31949E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.454E-01 predicted gradient component= -0.3084323907E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3085129137E-02 0.4540673146E-01 27.35690766 after 212 steps, step: 0.0189713881 D,D2,D3,E+,E-,E,RMS= -0.41696E-02 -0.41665E-02 -0.41726E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.332E-01 predicted gradient component= -0.3576587915E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4166519411E-02 0.3315500248E-01 25.95428383 after 213 steps, step: 0.0402686031 D,D2,D3,E+,E-,E,RMS= -0.50004E-02 -0.49917E-02 -0.50091E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.391E-01 predicted gradient component= -0.4210960469E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4991708009E-02 0.3908448094E-01 16.53118726 after 214 steps, step: 0.0393393387 D,D2,D3,E+,E-,E,RMS= -0.59185E-02 -0.58364E-02 -0.60007E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.104 predicted gradient component= -0.5018137017E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5836399168E-02 0.1041529640 14.47281337 after 215 steps, step: 0.0785238740 D,D2,D3,E+,E-,E,RMS= -0.72218E-02 -0.72398E-02 -0.72038E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.405E-01 predicted gradient component= -0.5610445442E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7239844375E-02 0.4054032478E-01 19.38501899 after 216 steps, step: 0.0408565483 D,D2,D3,E+,E-,E,RMS= -0.79899E-02 -0.79289E-02 -0.80509E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.295E-01 predicted gradient component= -0.5536548997E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7928948498E-02 0.2947601150E-01 8.690990023 after 217 steps, step: 0.0126110829 D,D2,D3,E+,E-,E,RMS= -0.87734E-02 -0.87532E-02 -0.87936E-02 -1035.86244675 -1035.86244675 -1035.86244674 0.417E-01 predicted gradient component= -0.5780975698E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8753241234E-02 0.4167287958E-01 9.417000104 after 218 steps, step: 0.0197978562 D,D2,D3,E+,E-,E,RMS= -0.99894E-02 -0.99750E-02 -0.10004E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.853E-01 predicted gradient component= -0.5909441825E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9974977131E-02 0.8531382907E-01 12.24800700 after 219 steps, step: 0.0408447321 D,D2,D3,E+,E-,E,RMS= -0.11654E-01 -0.11628E-01 -0.11680E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.600E-01 predicted gradient component= -0.6539266906E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1162830834E-01 0.5995623631E-01 14.21815763 after 220 steps, step: 0.0461411757 D,D2,D3,E+,E-,E,RMS= -0.13601E-01 -0.13573E-01 -0.13629E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.346E-01 predicted gradient component= -0.7228209142E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1357250971E-01 0.3459566746E-01 14.32455317 after 221 steps, step: 0.0671344632 D,D2,D3,E+,E-,E,RMS= -0.14594E-01 -0.14587E-01 -0.14602E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.612E-01 predicted gradient component= -0.7638618627E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1458654743E-01 0.6123308376E-01 6.951869320 after 222 steps, step: 0.0615074207 D,D2,D3,E+,E-,E,RMS= -0.15641E-01 -0.15626E-01 -0.15656E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.466E-01 predicted gradient component= -0.7863718565E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1562620240E-01 0.4656426318E-01 6.653279859 after 223 steps, step: 0.0317339671 D,D2,D3,E+,E-,E,RMS= -0.16505E-01 -0.16529E-01 -0.16481E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.474E-01 predicted gradient component= -0.8161578080E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1652867399E-01 0.4740113116E-01 5.460036206 after 224 steps, step: 0.0131656153 D,D2,D3,E+,E-,E,RMS= -0.18799E-01 -0.18763E-01 -0.18836E-01 -1035.86244675 -1035.86244675 -1035.86244674 0.907E-01 predicted gradient component= -0.8410552255E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1876297303E-01 0.9073006832E-01 11.90802246 after 225 steps, step: 0.0530097628 D,D2,D3,E+,E-,E,RMS= -0.20603E-01 -0.20583E-01 -0.20623E-01 -1035.86244676 -1035.86244675 -1035.86244674 0.913E-01 predicted gradient component= -0.8756160241E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2058323651E-01 0.9126962038E-01 8.843426917 after 226 steps, step: 0.0636600190 D,D2,D3,E+,E-,E,RMS= -0.22140E-01 -0.22111E-01 -0.22170E-01 -1035.86244676 -1035.86244675 -1035.86244674 0.610E-01 predicted gradient component= -0.9036966730E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2211083961E-01 0.6102178060E-01 6.908842567 after 227 steps, step: 0.0155569188 D,D2,D3,E+,E-,E,RMS= -0.25645E-01 -0.25615E-01 -0.25674E-01 -1035.86244676 -1035.86244676 -1035.86244674 0.436E-01 predicted gradient component= -0.9305267668E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2561525197E-01 0.4357408428E-01 13.68095995 after 228 steps, step: 0.0835488768 D,D2,D3,E+,E-,E,RMS= -0.27719E-01 -0.27631E-01 -0.27807E-01 -1035.86244676 -1035.86244676 -1035.86244674 0.665E-01 predicted gradient component= -0.9839595805E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2763130191E-01 0.6650607414E-01 7.296253881 after 229 steps, step: 0.0829354946 D,D2,D3,E+,E-,E,RMS= -0.30915E-01 -0.30878E-01 -0.30952E-01 -1035.86244676 -1035.86244676 -1035.86244674 0.562E-01 predicted gradient component= -0.1069679456E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3087804516E-01 0.5620632483E-01 10.51473057 after 230 steps, step: 0.1823785539 D,D2,D3,E+,E-,E,RMS= -0.32502E-01 -0.32436E-01 -0.32568E-01 -1035.86244676 -1035.86244676 -1035.86244674 0.140 predicted gradient component= -0.1147668627E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3243600266E-01 0.1396388783 4.803173539 after 231 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.35288E-01 -0.35236E-01 -0.35339E-01 -1035.86244676 -1035.86244676 -1035.86244674 0.587E-01 predicted gradient component= -0.1175976649E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3523642954E-01 0.5870435582E-01 7.947533050 after 232 steps, step: 0.1201288934 D,D2,D3,E+,E-,E,RMS= -0.36974E-01 -0.36922E-01 -0.37026E-01 -1035.86244676 -1035.86244676 -1035.86244674 0.451E-01 predicted gradient component= -0.1208491085E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3692247316E-01 0.4507625534E-01 4.566442791 after 233 steps, step: 0.0619068027 D,D2,D3,E+,E-,E,RMS= -0.39401E-01 -0.39330E-01 -0.39471E-01 -1035.86244677 -1035.86244676 -1035.86244674 0.539E-01 predicted gradient component= -0.1221906132E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.3933030985E-01 0.5393279688E-01 6.122089312 after 234 steps, step: 0.1114929494 D,D2,D3,E+,E-,E,RMS= -0.41817E-01 -0.41787E-01 -0.41846E-01 -1035.86244677 -1035.86244676 -1035.86244674 0.143 predicted gradient component= -0.1244643499E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4178702339E-01 0.1426268960 5.879130267 after 235 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.45289E-01 -0.45275E-01 -0.45302E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.732E-01 predicted gradient component= -0.1317744136E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4527540061E-01 0.7316043217E-01 7.704795916 after 236 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.47640E-01 -0.47632E-01 -0.47647E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.433E-01 predicted gradient component= -0.1310013431E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4763213069E-01 0.4334265081E-01 4.947773782 after 237 steps, step: 0.1773889584 D,D2,D3,E+,E-,E,RMS= -0.49496E-01 -0.49494E-01 -0.49499E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.536E-01 predicted gradient component= -0.1352759682E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.4949362352E-01 0.5360225663E-01 3.761076083 after 238 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.51179E-01 -0.51147E-01 -0.51210E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.400E-01 predicted gradient component= -0.1349349077E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5114736072E-01 0.4000864729E-01 3.233279634 after 239 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.52672E-01 -0.52649E-01 -0.52695E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.444E-01 predicted gradient component= -0.1386638360E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5264865664E-01 0.4435033103E-01 2.851536988 after 240 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.53918E-01 -0.53912E-01 -0.53924E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.467E-01 predicted gradient component= -0.1381181391E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5391241486E-01 0.4671817829E-01 2.344094996 after 241 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.55362E-01 -0.55283E-01 -0.55442E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.357E-01 predicted gradient component= -0.1396074367E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5528299212E-01 0.3570587736E-01 2.479202390 after 242 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.56618E-01 -0.56572E-01 -0.56665E-01 -1035.86244677 -1035.86244677 -1035.86244674 0.566E-01 predicted gradient component= -0.1382545634E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5657165182E-01 0.5662569364E-01 2.277924830 after 243 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.57978E-01 -0.57967E-01 -0.57988E-01 -1035.86244678 -1035.86244677 -1035.86244674 0.350E-01 predicted gradient component= -0.1381295078E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5796725191E-01 0.3496153167E-01 2.407566414 after 244 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.59329E-01 -0.59298E-01 -0.59359E-01 -1035.86244678 -1035.86244677 -1035.86244674 0.317E-01 predicted gradient component= -0.1418015927E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.5929838191E-01 0.3170731712E-01 2.244799868 after 245 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.60271E-01 -0.60198E-01 -0.60343E-01 -1035.86244678 -1035.86244677 -1035.86244674 0.653E-01 predicted gradient component= -0.1406874617E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6019839943E-01 0.6533926763E-01 1.495085473 after 246 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.61372E-01 -0.61307E-01 -0.61438E-01 -1035.86244678 -1035.86244677 -1035.86244674 0.457E-01 predicted gradient component= -0.1427110874E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6130684207E-01 0.4573193147E-01 1.808024359 after 247 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.62378E-01 -0.62373E-01 -0.62382E-01 -1035.86244678 -1035.86244677 -1035.86244674 0.386E-01 predicted gradient component= -0.1441321729E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6237309533E-01 0.3863504535E-01 1.709476263 after 248 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.63276E-01 -0.63250E-01 -0.63302E-01 -1035.86244678 -1035.86244677 -1035.86244674 0.300E-01 predicted gradient component= -0.1428475116E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6324982276E-01 0.2997979367E-01 1.386134205 after 249 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.64117E-01 -0.64076E-01 -0.64158E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.233E-01 predicted gradient component= -0.1400735528E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6407630317E-01 0.2325574831E-01 1.289837846 after 250 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.64938E-01 -0.64901E-01 -0.64976E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.281E-01 predicted gradient component= -0.1430066732E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6490111754E-01 0.2814353331E-01 1.270878542 after 251 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.65645E-01 -0.65620E-01 -0.65669E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.208E-01 predicted gradient component= -0.1434500518E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6562042812E-01 0.2080191219E-01 1.096168667 after 252 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.66359E-01 -0.66307E-01 -0.66411E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.212E-01 predicted gradient component= -0.1450302989E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6630686574E-01 0.2122606987E-01 1.035243659 after 253 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.66945E-01 -0.66941E-01 -0.66948E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.388E-01 predicted gradient component= -0.1428134055E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6694097581E-01 0.3878024223E-01 0.9472674412 after 254 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.67575E-01 -0.67551E-01 -0.67599E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.311E-01 predicted gradient component= -0.1448029252E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6755087199E-01 0.3106853773E-01 0.9028694407 after 255 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.68280E-01 -0.68241E-01 -0.68319E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.306E-01 predicted gradient component= -0.1446778697E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6824141139E-01 0.3062261591E-01 1.011906675 after 256 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.68946E-01 -0.68906E-01 -0.68986E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.233E-01 predicted gradient component= -0.1454509402E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6890599699E-01 0.2333594173E-01 0.9644815231 after 257 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.69634E-01 -0.69587E-01 -0.69681E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.191E-01 predicted gradient component= -0.1445641828E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.6958747901E-01 0.1910464187E-01 0.9793170031 after 258 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.70386E-01 -0.70342E-01 -0.70431E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.387E-01 predicted gradient component= -0.1422790774E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7034185900E-01 0.3870999319E-01 1.072448187 after 259 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.70962E-01 -0.70966E-01 -0.70959E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.302E-01 predicted gradient component= -0.1444050213E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7096614963E-01 0.3022727479E-01 0.8797019893 after 260 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.71700E-01 -0.71706E-01 -0.71695E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.336E-01 predicted gradient component= -0.1421653906E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7170631561E-01 0.3363910553E-01 1.032218668 after 261 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.72456E-01 -0.72413E-01 -0.72499E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.259E-01 predicted gradient component= -0.1438138497E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7241297451E-01 0.2592077682E-01 0.9758733336 after 262 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.73207E-01 -0.73199E-01 -0.73214E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.240E-01 predicted gradient component= -0.1434727892E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7319892281E-01 0.2402687564E-01 1.073715655 after 263 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74203E-01 -0.74135E-01 -0.74272E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.514E-01 predicted gradient component= -0.1426428753E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7413458043E-01 0.5143691445E-01 1.262106854 after 264 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74956E-01 -0.74902E-01 -0.75010E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.406E-01 predicted gradient component= -0.1437342689E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7490159053E-01 0.4061435937E-01 1.024023783 after 265 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75975E-01 -0.75922E-01 -0.76028E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.402E-01 predicted gradient component= -0.1453258847E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7592181229E-01 0.4015668197E-01 1.343779515 after 266 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76967E-01 -0.76935E-01 -0.76999E-01 -1035.86244678 -1035.86244678 -1035.86244674 0.343E-01 predicted gradient component= -0.1439047992E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7693536953E-01 0.3430888854E-01 1.317413882 after 267 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78249E-01 -0.78279E-01 -0.78219E-01 -1035.86244679 -1035.86244678 -1035.86244674 0.305E-01 predicted gradient component= -0.1430521479E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.7827872831E-01 0.3050295828E-01 1.716122385 after 268 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.80226E-01 -0.80199E-01 -0.80253E-01 -1035.86244679 -1035.86244678 -1035.86244674 0.479E-01 predicted gradient component= -0.1465082278E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.8019892884E-01 0.4788317663E-01 2.394296986 after 269 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.81921E-01 -0.81882E-01 -0.81961E-01 -1035.86244679 -1035.86244678 -1035.86244674 0.388E-01 predicted gradient component= -0.1468833943E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.8188171807E-01 0.3880943410E-01 2.055146451 after 270 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.84536E-01 -0.84531E-01 -0.84541E-01 -1035.86244679 -1035.86244679 -1035.86244674 0.102 predicted gradient component= -0.1455077836E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.8453108387E-01 0.1023919457 3.134191217 after 271 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.86802E-01 -0.86766E-01 -0.86837E-01 -1035.86244679 -1035.86244679 -1035.86244674 0.829E-01 predicted gradient component= -0.1446437636E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.8676615021E-01 0.8291925857E-01 2.575965775 after 272 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.90058E-01 -0.90001E-01 -0.90115E-01 -1035.86244679 -1035.86244679 -1035.86244674 0.746E-01 predicted gradient component= -0.1469175004E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.9000059921E-01 0.7458159079E-01 3.593808296 after 273 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.92042E-01 -0.92010E-01 -0.92075E-01 -1035.86244679 -1035.86244679 -1035.86244674 0.237 predicted gradient component= -0.1483954293E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.9200953884E-01 0.2365402290 2.183403652 after 274 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.96803E-01 -0.96720E-01 -0.96886E-01 -1035.86244679 -1035.86244679 -1035.86244674 0.168 predicted gradient component= -0.1466446520E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.9672043230E-01 0.1684407931 4.870629037 after 275 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10494 -0.10491 -0.10497 -1035.86244680 -1035.86244680 -1035.86244674 0.113 predicted gradient component= -0.1492367119E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1049113025 0.1127942638 7.807423970 after 276 steps, step: 0.1466947187 D,D2,D3,E+,E-,E,RMS= -0.10919 -0.10916 -0.10922 -1035.86244680 -1035.86244680 -1035.86244674 0.497E-01 predicted gradient component= -0.1519879334E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1091590825 0.4974663367E-01 3.891366549 after 277 steps, step: 0.1828088727 D,D2,D3,E+,E-,E,RMS= -0.11126 -0.11122 -0.11129 -1035.86244680 -1035.86244680 -1035.86244674 0.582E-01 predicted gradient component= -0.1544208317E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1112230568 0.5822607405E-01 1.855707260 after 278 steps, step: 0.0404119079 D,D2,D3,E+,E-,E,RMS= -0.11345 -0.11340 -0.11350 -1035.86244680 -1035.86244680 -1035.86244674 0.105 predicted gradient component= -0.1498165147E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1133996149 0.1052259022 1.919369858 after 279 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.11633 -0.11628 -0.11639 -1035.86244680 -1035.86244680 -1035.86244674 0.691E-01 predicted gradient component= -0.1514081305E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1162765992 0.6909080109E-01 2.474259118 after 280 steps, step: 0.1066086491 D,D2,D3,E+,E-,E,RMS= -0.11998 -0.11996 -0.12000 -1035.86244681 -1035.86244680 -1035.86244674 0.682E-01 predicted gradient component= -0.1537387107E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1199579704 0.6822544529E-01 3.068884160 after 281 steps, step: 0.1969408204 D,D2,D3,E+,E-,E,RMS= -0.12206 -0.12207 -0.12205 -1035.86244681 -1035.86244680 -1035.86244674 0.600E-01 predicted gradient component= -0.1543753569E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1220735718 0.6002418287E-01 1.733054408 after 282 steps, step: 0.1540016928 D,D2,D3,E+,E-,E,RMS= -0.12309 -0.12304 -0.12313 -1035.86244681 -1035.86244680 -1035.86244674 0.420E-01 predicted gradient component= -0.1531702765E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1230435541 0.4200646209E-01 0.7883243557 after 283 steps, step: 0.0993580976 D,D2,D3,E+,E-,E,RMS= -0.12397 -0.12400 -0.12395 -1035.86244681 -1035.86244681 -1035.86244674 0.366E-01 predicted gradient component= -0.1528519533E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1239961807 0.3662694131E-01 0.7682709286 after 284 steps, step: 0.1119347940 D,D2,D3,E+,E-,E,RMS= -0.12536 -0.12534 -0.12539 -1035.86244681 -1035.86244681 -1035.86244674 0.734E-01 predicted gradient component= -0.1551939022E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1253392435 0.7338166229E-01 1.071542104 after 285 steps, step: 0.1900418891 D,D2,D3,E+,E-,E,RMS= -0.12700 -0.12695 -0.12705 -1035.86244681 -1035.86244681 -1035.86244674 0.533E-01 predicted gradient component= -0.1545004125E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1269518257 0.5326611186E-01 1.270231624 after 286 steps, step: 0.1599870483 D,D2,D3,E+,E-,E,RMS= -0.12804 -0.12800 -0.12809 -1035.86244681 -1035.86244681 -1035.86244674 0.375E-01 predicted gradient component= -0.1520334081E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1279977328 0.3751698561E-01 0.8171293614 after 287 steps, step: 0.0293797812 D,D2,D3,E+,E-,E,RMS= -0.12885 -0.12881 -0.12888 -1035.86244681 -1035.86244681 -1035.86244674 0.304E-01 predicted gradient component= -0.1530452209E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1288119317 0.3040263540E-01 0.6320834486 after 288 steps, step: 0.0332085783 D,D2,D3,E+,E-,E,RMS= -0.12916 -0.12914 -0.12919 -1035.86244681 -1035.86244681 -1035.86244674 0.505E-01 predicted gradient component= -0.1536250238E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1291350383 0.5050864981E-01 0.2502083306 after 289 steps, step: 0.0369650953 D,D2,D3,E+,E-,E,RMS= -0.12969 -0.12964 -0.12975 -1035.86244681 -1035.86244681 -1035.86244674 0.235E-01 predicted gradient component= -0.1535681804E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1296351295 0.2345706862E-01 0.3857682633 after 290 steps, step: 0.0200629217 D,D2,D3,E+,E-,E,RMS= -0.13004 -0.13003 -0.13005 -1035.86244681 -1035.86244681 -1035.86244674 0.201E-01 predicted gradient component= -0.1535340743E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1300283642 0.2010607055E-01 0.3024222790 after 291 steps, step: 0.0398757743 D,D2,D3,E+,E-,E,RMS= -0.13031 -0.13028 -0.13033 -1035.86244681 -1035.86244681 -1035.86244674 0.263E-01 predicted gradient component= -0.1531020644E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1302762024 0.2629926574E-01 0.1902405502 after 292 steps, step: 0.0198938519 D,D2,D3,E+,E-,E,RMS= -0.13099 -0.13096 -0.13102 -1035.86244681 -1035.86244681 -1035.86244674 0.263E-01 predicted gradient component= -0.1543639883E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1309579672 0.2625020412E-01 0.5205981982 after 293 steps, step: 0.0492431020 D,D2,D3,E+,E-,E,RMS= -0.13197 -0.13198 -0.13196 -1035.86244681 -1035.86244681 -1035.86244674 0.537E-01 predicted gradient component= -0.1531020644E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1319816973 0.5370680840E-01 0.7756606840 after 294 steps, step: 0.0565772012 D,D2,D3,E+,E-,E,RMS= -0.13300 -0.13292 -0.13307 -1035.86244681 -1035.86244681 -1035.86244674 0.465E-01 predicted gradient component= -0.1504076863E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1329233567 0.4648152679E-01 0.7084228297 after 295 steps, step: 0.0338335461 D,D2,D3,E+,E-,E,RMS= -0.13369 -0.13367 -0.13371 -1035.86244681 -1035.86244681 -1035.86244674 0.379E-01 predicted gradient component= -0.1500211511E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1336741395 0.3786176317E-01 0.5616514265 after 296 steps, step: 0.0106446420 D,D2,D3,E+,E-,E,RMS= -0.13465 -0.13457 -0.13472 -1035.86244681 -1035.86244681 -1035.86244674 0.367E-01 predicted gradient component= -0.1531134330E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1345677580 0.3669232206E-01 0.6640658841 after 297 steps, step: 0.0085573729 D,D2,D3,E+,E-,E,RMS= -0.13524 -0.13520 -0.13528 -1035.86244681 -1035.86244681 -1035.86244674 0.105 predicted gradient component= -0.1523744686E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1351969102 0.1046862003 0.4653598572 after 298 steps, step: 0.0110927751 D,D2,D3,E+,E-,E,RMS= -0.13676 -0.13676 -0.13677 -1035.86244681 -1035.86244681 -1035.86244674 0.332E-01 predicted gradient component= -0.1511693881E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1367560876 0.3322529170E-01 1.140115554 after 299 steps, step: 0.0078650140 D,D2,D3,E+,E-,E,RMS= -0.13768 -0.13767 -0.13769 -1035.86244681 -1035.86244681 -1035.86244674 0.303E-01 predicted gradient component= -0.1485432222E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1376688601 0.3026370213E-01 0.6630203349 after 300 steps, step: 0.0198312736 D,D2,D3,E+,E-,E,RMS= -0.13827 -0.13825 -0.13829 -1035.86244682 -1035.86244681 -1035.86244674 0.328E-01 predicted gradient component= -0.1490320756E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1382517305 0.3279443877E-01 0.4216007617 after 301 steps, step: 0.0194699898 D,D2,D3,E+,E-,E,RMS= -0.13830 -0.13827 -0.13832 -1035.86244682 -1035.86244681 -1035.86244674 0.979E-01 predicted gradient component= -0.1484863787E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1382739368 0.9787203346E-01 0.1605968514E-01 after 302 steps, step: 0.0368529000 D,D2,D3,E+,E-,E,RMS= -0.13939 -0.13934 -0.13943 -1035.86244682 -1035.86244681 -1035.86244674 0.294E-01 predicted gradient component= -0.1485432222E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1393418939 0.2935405998E-01 0.7664292960 after 303 steps, step: 0.0037984945 D,D2,D3,E+,E-,E,RMS= -0.13974 -0.13971 -0.13977 -1035.86244682 -1035.86244681 -1035.86244674 0.202E-01 predicted gradient component= -0.1494072421E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1397069413 0.2018752396E-01 0.2612950858 after 304 steps, step: 0.0022275497 D,D2,D3,E+,E-,E,RMS= -0.14010 -0.14006 -0.14013 -1035.86244682 -1035.86244681 -1035.86244674 0.221E-01 predicted gradient component= -0.1498165147E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1400635302 0.2209424027E-01 0.2545908084 after 305 steps, step: 0.0087929974 D,D2,D3,E+,E-,E,RMS= -0.14021 -0.14021 -0.14022 -1035.86244682 -1035.86244681 -1035.86244674 0.596E-01 predicted gradient component= -0.1469288691E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1402074317 0.5959271118E-01 0.1026347354 after 306 steps, step: 0.0129563485 D,D2,D3,E+,E-,E,RMS= -0.14066 -0.14060 -0.14071 -1035.86244682 -1035.86244681 -1035.86244674 0.247E-01 predicted gradient component= -0.1505895852E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1406043150 0.2469118732E-01 0.2822696302 after 307 steps, step: 0.0036853152 D,D2,D3,E+,E-,E,RMS= -0.14101 -0.14098 -0.14104 -1035.86244682 -1035.86244681 -1035.86244674 0.218E-01 predicted gradient component= -0.1511125447E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1409797934 0.2180985729E-01 0.2663349209 after 308 steps, step: 0.0082520167 D,D2,D3,E+,E-,E,RMS= -0.14143 -0.14139 -0.14148 -1035.86244682 -1035.86244681 -1035.86244674 0.326E-01 predicted gradient component= -0.1499188329E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1413878291 0.3259946710E-01 0.2885931855 after 309 steps, step: 0.0131913490 D,D2,D3,E+,E-,E,RMS= -0.14184 -0.14185 -0.14183 -1035.86244682 -1035.86244681 -1035.86244674 0.376E-01 predicted gradient component= -0.1511239134E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1418535492 0.3757859369E-01 0.3283105236 after 310 steps, step: 0.0172852601 D,D2,D3,E+,E-,E,RMS= -0.14192 -0.14188 -0.14196 -1035.86244682 -1035.86244681 -1035.86244674 0.107 predicted gradient component= -0.1515900294E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1418787856 0.1072493838 0.1778731173E-01 after 311 steps, step: 0.0546842304 D,D2,D3,E+,E-,E,RMS= -0.14330 -0.14328 -0.14332 -1035.86244682 -1035.86244681 -1035.86244674 0.350E-01 predicted gradient component= -0.1487705958E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1432845599 0.3501103014E-01 0.9811066105 after 312 steps, step: 0.0051733807 D,D2,D3,E+,E-,E,RMS= -0.14412 -0.14410 -0.14414 -1035.86244682 -1035.86244682 -1035.86244674 0.316E-01 predicted gradient component= -0.1519993020E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1441010129 0.3159827975E-01 0.5665837916 after 313 steps, step: 0.0103005329 D,D2,D3,E+,E-,E,RMS= -0.14539 -0.14536 -0.14542 -1035.86244682 -1035.86244682 -1035.86244674 0.508E-01 predicted gradient component= -0.1494413482E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1453581548 0.5081219942E-01 0.8648581760 after 314 steps, step: 0.0337301468 D,D2,D3,E+,E-,E,RMS= -0.14641 -0.14640 -0.14643 -1035.86244682 -1035.86244682 -1035.86244674 0.558E-01 predicted gradient component= -0.1499188329E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1464009090 0.5579330172E-01 0.7122593694 after 315 steps, step: 0.0349278784 D,D2,D3,E+,E-,E,RMS= -0.14728 -0.14726 -0.14730 -1035.86244682 -1035.86244682 -1035.86244674 0.632E-01 predicted gradient component= -0.1533749128E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1472594017 0.6317689011E-01 0.5829799151 after 316 steps, step: 0.0661840313 D,D2,D3,E+,E-,E,RMS= -0.14826 -0.14823 -0.14828 -1035.86244682 -1035.86244682 -1035.86244674 0.319E-01 predicted gradient component= -0.1529315341E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1482338795 0.3191664626E-01 0.6573921273 after 317 steps, step: 0.0069152084 D,D2,D3,E+,E-,E,RMS= -0.14901 -0.14898 -0.14905 -1035.86244682 -1035.86244682 -1035.86244674 0.371E-01 predicted gradient component= -0.1515900294E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1489796320 0.3708324094E-01 0.5005734416 after 318 steps, step: 0.0055791527 D,D2,D3,E+,E-,E,RMS= -0.15013 -0.15010 -0.15017 -1035.86244682 -1035.86244682 -1035.86244674 0.472E-01 predicted gradient component= -0.1532839633E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1500981273 0.4717050194E-01 0.7451760379 after 319 steps, step: 0.0250114158 D,D2,D3,E+,E-,E,RMS= -0.14949 -0.14951 -0.14947 -1035.86244682 -1035.86244682 -1035.86244674 0.157 predicted gradient component= -0.1543980943E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1495095535 0.1571249188 0.3936696668 after 320 steps, step: 0.0654534644 D,D2,D3,E+,E-,E,RMS= -0.15225 -0.15221 -0.15228 -1035.86244682 -1035.86244682 -1035.86244674 0.391E-01 predicted gradient component= -0.1534658622E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1522106636 0.3905767180E-01 1.774586640 after 321 steps, step: 0.0043385478 D,D2,D3,E+,E-,E,RMS= -0.15286 -0.15281 -0.15291 -1035.86244682 -1035.86244682 -1035.86244674 0.315E-01 predicted gradient component= -0.1560920282E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1528115594 0.3152568023E-01 0.3932266564 after 322 steps, step: 0.0106290830 D,D2,D3,E+,E-,E,RMS= -0.15390 -0.15386 -0.15393 -1035.86244682 -1035.86244682 -1035.86244674 0.412E-01 predicted gradient component= -0.1575358510E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1538558609 0.4120140945E-01 0.6787531674 after 323 steps, step: 0.0346139943 D,D2,D3,E+,E-,E,RMS= -0.15398 -0.15398 -0.15399 -1035.86244682 -1035.86244682 -1035.86244674 0.129 predicted gradient component= -0.1551484274E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1539806210 0.1286513991 0.8102323527E-01 after 324 steps, step: 0.0485065135 D,D2,D3,E+,E-,E,RMS= -0.15557 -0.15555 -0.15559 -1035.86244682 -1035.86244682 -1035.86244674 0.466E-01 predicted gradient component= -0.1552621143E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1555529724 0.4659968813E-01 1.010814106 after 325 steps, step: 0.0007836386 D,D2,D3,E+,E-,E,RMS= -0.15657 -0.15651 -0.15663 -1035.86244682 -1035.86244682 -1035.86244674 0.290E-01 predicted gradient component= -0.1558191798E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1565059791 0.2896451379E-01 0.6089267209 after 326 steps, step: 0.0153272467 D,D2,D3,E+,E-,E,RMS= -0.15759 -0.15756 -0.15763 -1035.86244683 -1035.86244682 -1035.86244674 0.494E-01 predicted gradient component= -0.1563307706E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1575573257 0.4939017239E-01 0.6672787768 after 327 steps, step: 0.0263490190 D,D2,D3,E+,E-,E,RMS= -0.15900 -0.15892 -0.15907 -1035.86244683 -1035.86244682 -1035.86244674 0.579E-01 predicted gradient component= -0.1592752596E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1589211244 0.5791225018E-01 0.8581607286 after 328 steps, step: 0.0323315518 D,D2,D3,E+,E-,E,RMS= -0.15708 -0.15708 -0.15708 -1035.86244682 -1035.86244682 -1035.86244674 0.247 predicted gradient component= -0.1606622391E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1570837652 0.2469608084 1.169668418 after 329 steps, step: 0.1114290838 D,D2,D3,E+,E-,E,RMS= -0.16274 -0.16270 -0.16279 -1035.86244683 -1035.86244682 -1035.86244674 0.548E-01 predicted gradient component= -0.1600938049E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1626999487 0.5479492187E-01 3.451865556 after 330 steps, step: 0.0183437517 D,D2,D3,E+,E-,E,RMS= -0.16371 -0.16368 -0.16374 -1035.86244683 -1035.86244682 -1035.86244674 0.358E-01 predicted gradient component= -0.1598209565E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1636850000 0.3575619826E-01 0.6017969010 after 331 steps, step: 0.0062896000 D,D2,D3,E+,E-,E,RMS= -0.16523 -0.16520 -0.16526 -1035.86244683 -1035.86244683 -1035.86244674 0.442E-01 predicted gradient component= -0.1615717338E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1652035813 0.4415751024E-01 0.9192181542 after 332 steps, step: 0.0234097618 D,D2,D3,E+,E-,E,RMS= -0.16670 -0.16667 -0.16673 -1035.86244683 -1035.86244683 -1035.86244674 0.727E-01 predicted gradient component= -0.1630269253E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1666686310 0.7266002064E-01 0.8790194845 after 333 steps, step: 0.0396833809 D,D2,D3,E+,E-,E,RMS= -0.16814 -0.16810 -0.16818 -1035.86244683 -1035.86244683 -1035.86244674 0.580E-01 predicted gradient component= -0.1634361979E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1680954836 0.5800708057E-01 0.8488345577 after 334 steps, step: 0.0539240306 D,D2,D3,E+,E-,E,RMS= -0.16908 -0.16903 -0.16912 -1035.86244683 -1035.86244683 -1035.86244674 0.359E-01 predicted gradient component= -0.1662556315E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1690345522 0.3592238891E-01 0.5555483490 after 335 steps, step: 0.0078777571 D,D2,D3,E+,E-,E,RMS= -0.16994 -0.16990 -0.16999 -1035.86244683 -1035.86244683 -1035.86244674 0.391E-01 predicted gradient component= -0.1653461368E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1698972115 0.3913677811E-01 0.5077536329 after 336 steps, step: 0.0085443633 D,D2,D3,E+,E-,E,RMS= -0.17114 -0.17110 -0.17119 -1035.86244683 -1035.86244683 -1035.86244674 0.515E-01 predicted gradient component= -0.1654598236E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1711030589 0.5154516829E-01 0.7047491654 after 337 steps, step: 0.0221716101 D,D2,D3,E+,E-,E,RMS= -0.17230 -0.17229 -0.17232 -1035.86244683 -1035.86244683 -1035.86244674 0.656E-01 predicted gradient component= -0.1660964699E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1722905283 0.6557867080E-01 0.6892250305 after 338 steps, step: 0.0342059028 D,D2,D3,E+,E-,E,RMS= -0.17354 -0.17350 -0.17358 -1035.86244683 -1035.86244683 -1035.86244674 0.407E-01 predicted gradient component= -0.1675402928E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1735015848 0.4074098058E-01 0.6980088519 after 339 steps, step: 0.0103785541 D,D2,D3,E+,E-,E,RMS= -0.17502 -0.17497 -0.17507 -1035.86244683 -1035.86244683 -1035.86244674 0.434E-01 predicted gradient component= -0.1670400707E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1749690359 0.4340349986E-01 0.8386919048 after 340 steps, step: 0.0218447083 D,D2,D3,E+,E-,E,RMS= -0.17610 -0.17606 -0.17613 -1035.86244683 -1035.86244683 -1035.86244674 0.536E-01 predicted gradient component= -0.1681200956E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1760609313 0.5363247324E-01 0.6201803926 after 341 steps, step: 0.0206303886 D,D2,D3,E+,E-,E,RMS= -0.17716 -0.17715 -0.17717 -1035.86244683 -1035.86244683 -1035.86244674 0.422E-01 predicted gradient component= -0.1690295903E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1771497630 0.4218342740E-01 0.6146391241 after 342 steps, step: 0.0343752058 D,D2,D3,E+,E-,E,RMS= -0.17781 -0.17777 -0.17785 -1035.86244684 -1035.86244683 -1035.86244674 0.336E-01 predicted gradient component= -0.1701550900E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1777723216 0.3364510252E-01 0.3501999235 after 343 steps, step: 0.0023716637 D,D2,D3,E+,E-,E,RMS= -0.17855 -0.17850 -0.17860 -1035.86244684 -1035.86244683 -1035.86244674 0.359E-01 predicted gradient component= -0.1693933882E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1785020188 0.3589016202E-01 0.4087893507 after 344 steps, step: 0.0053697712 D,D2,D3,E+,E-,E,RMS= -0.17934 -0.17930 -0.17938 -1035.86244684 -1035.86244683 -1035.86244674 0.589E-01 predicted gradient component= -0.1716216502E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1792980602 0.5894579087E-01 0.4439765924 after 345 steps, step: 0.0137301390 D,D2,D3,E+,E-,E,RMS= -0.18036 -0.18033 -0.18039 -1035.86244684 -1035.86244683 -1035.86244674 0.422E-01 predicted gradient component= -0.1705075192E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1803333811 0.4221028163E-01 0.5741149576 after 346 steps, step: 0.0166687324 D,D2,D3,E+,E-,E,RMS= -0.18128 -0.18125 -0.18132 -1035.86244684 -1035.86244683 -1035.86244674 0.380E-01 predicted gradient component= -0.1698708729E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1812457763 0.3795018493E-01 0.5034021480 after 347 steps, step: 0.0130897131 D,D2,D3,E+,E-,E,RMS= -0.18208 -0.18206 -0.18209 -1035.86244684 -1035.86244683 -1035.86244674 0.554E-01 predicted gradient component= -0.1712351150E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1820588132 0.5535107015E-01 0.4465792761 after 348 steps, step: 0.0236983388 D,D2,D3,E+,E-,E,RMS= -0.18283 -0.18281 -0.18285 -1035.86244684 -1035.86244683 -1035.86244674 0.382E-01 predicted gradient component= -0.1700982466E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1828051940 0.3821270079E-01 0.4082929807 after 349 steps, step: 0.0041424942 D,D2,D3,E+,E-,E,RMS= -0.18336 -0.18335 -0.18337 -1035.86244684 -1035.86244683 -1035.86244674 0.336E-01 predicted gradient component= -0.1713829079E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1833524106 0.3355213723E-01 0.2984507235 after 350 steps, step: 0.0024465753 D,D2,D3,E+,E-,E,RMS= -0.18417 -0.18414 -0.18420 -1035.86244684 -1035.86244684 -1035.86244674 0.399E-01 predicted gradient component= -0.1708372110E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1841440366 0.3992924885E-01 0.4298950095 after 351 steps, step: 0.0099173697 D,D2,D3,E+,E-,E,RMS= -0.18426 -0.18423 -0.18429 -1035.86244684 -1035.86244684 -1035.86244674 0.854E-01 predicted gradient component= -0.1709963726E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1842312113 0.8543533660E-01 0.4731811343E-01 after 352 steps, step: 0.0218572645 D,D2,D3,E+,E-,E,RMS= -0.18502 -0.18501 -0.18504 -1035.86244684 -1035.86244684 -1035.86244674 0.299E-01 predicted gradient component= -0.1717239684E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1850104182 0.2988705692E-01 0.4211692169 after 353 steps, step: 0.0044311842 D,D2,D3,E+,E-,E,RMS= -0.18539 -0.18534 -0.18544 -1035.86244684 -1035.86244684 -1035.86244674 0.198E-01 predicted gradient component= -0.1717239684E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1853431836 0.1981542427E-01 0.1795401307 after 354 steps, step: 0.0040140694 D,D2,D3,E+,E-,E,RMS= -0.18578 -0.18569 -0.18586 -1035.86244684 -1035.86244684 -1035.86244674 0.256E-01 predicted gradient component= -0.1708144737E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1856917803 0.2562588074E-01 0.1877286380 after 355 steps, step: 0.0103442040 D,D2,D3,E+,E-,E,RMS= -0.18609 -0.18607 -0.18612 -1035.86244684 -1035.86244684 -1035.86244674 0.339E-01 predicted gradient component= -0.1739977051E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1860665739 0.3387384665E-01 0.2014298261 after 356 steps, step: 0.0068670007 D,D2,D3,E+,E-,E,RMS= -0.18641 -0.18641 -0.18640 -1035.86244684 -1035.86244684 -1035.86244674 0.268E-01 predicted gradient component= -0.1731336852E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1864122098 0.2683651941E-01 0.1854148322 after 357 steps, step: 0.0093833075 D,D2,D3,E+,E-,E,RMS= -0.18669 -0.18667 -0.18672 -1035.86244684 -1035.86244684 -1035.86244674 0.200E-01 predicted gradient component= -0.1703028829E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1866651819 0.1998638709E-01 0.1355218460 after 358 steps, step: 0.0014405515 D,D2,D3,E+,E-,E,RMS= -0.18725 -0.18723 -0.18727 -1035.86244684 -1035.86244684 -1035.86244674 0.262E-01 predicted gradient component= -0.1711782716E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1872313847 0.2623216675E-01 0.3024081071 after 359 steps, step: 0.0018822757 D,D2,D3,E+,E-,E,RMS= -0.18783 -0.18781 -0.18785 -1035.86244684 -1035.86244684 -1035.86244674 0.449E-01 predicted gradient component= -0.1716671250E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1878119368 0.4485046467E-01 0.3091134936 after 360 steps, step: 0.0033891205 D,D2,D3,E+,E-,E,RMS= -0.18871 -0.18870 -0.18872 -1035.86244684 -1035.86244684 -1035.86244674 0.399E-01 predicted gradient component= -0.1718490239E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1886957311 0.3989749156E-01 0.4683700426 after 361 steps, step: 0.0078119324 D,D2,D3,E+,E-,E,RMS= -0.18942 -0.18941 -0.18943 -1035.86244684 -1035.86244684 -1035.86244674 0.461E-01 predicted gradient component= -0.1680746209E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1894106619 0.4606176301E-01 0.3774501343 after 362 steps, step: 0.0074437673 D,D2,D3,E+,E-,E,RMS= -0.19022 -0.19018 -0.19027 -1035.86244684 -1035.86244684 -1035.86244674 0.308E-01 predicted gradient component= -0.1698936103E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1901754670 0.3076251521E-01 0.4021576479 after 363 steps, step: 0.0075636019 D,D2,D3,E+,E-,E,RMS= -0.19084 -0.19078 -0.19090 -1035.86244684 -1035.86244684 -1035.86244674 0.308E-01 predicted gradient component= -0.1701891961E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1907827706 0.3077655216E-01 0.3183220397 after 364 steps, step: 0.0065264415 D,D2,D3,E+,E-,E,RMS= -0.19122 -0.19119 -0.19125 -1035.86244684 -1035.86244684 -1035.86244674 0.604E-01 predicted gradient component= -0.1661533133E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1911887135 0.6035732816E-01 0.2123257588 after 365 steps, step: 0.0093877957 D,D2,D3,E+,E-,E,RMS= -0.19174 -0.19168 -0.19180 -1035.86244684 -1035.86244684 -1035.86244674 0.232E-01 predicted gradient component= -0.1683247319E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1916829263 0.2318490529E-01 0.2578282729 after 366 steps, step: 0.0004521409 D,D2,D3,E+,E-,E,RMS= -0.19194 -0.19192 -0.19197 -1035.86244684 -1035.86244684 -1035.86244674 0.211E-01 predicted gradient component= -0.1673015504E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1919203121 0.2112842757E-01 0.1236897753 after 367 steps, step: 0.0007775385 D,D2,D3,E+,E-,E,RMS= -0.19226 -0.19223 -0.19230 -1035.86244684 -1035.86244684 -1035.86244674 0.242E-01 predicted gradient component= -0.1679950401E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1922260382 0.2415108853E-01 0.1590450875 after 368 steps, step: 0.0015384190 D,D2,D3,E+,E-,E,RMS= -0.19254 -0.19252 -0.19257 -1035.86244684 -1035.86244684 -1035.86244674 0.695E-01 predicted gradient component= -0.1686430551E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1925152900 0.6953620275E-01 0.1502487647 after 369 steps, step: 0.0048893547 D,D2,D3,E+,E-,E,RMS= -0.19308 -0.19307 -0.19309 -1035.86244684 -1035.86244684 -1035.86244674 0.214E-01 predicted gradient component= -0.1695525498E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1930669950 0.2143511980E-01 0.2857583081 after 370 steps, step: 0.0025735651 D,D2,D3,E+,E-,E,RMS= -0.19329 -0.19325 -0.19332 -1035.86244684 -1035.86244684 -1035.86244674 0.167E-01 predicted gradient component= -0.1686657924E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1932508204 0.1666062111E-01 0.9512270282E-01 after 371 steps, step: 0.0014697930 D,D2,D3,E+,E-,E,RMS= -0.19353 -0.19348 -0.19357 -1035.86244684 -1035.86244684 -1035.86244674 0.193E-01 predicted gradient component= -0.1667899596E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1934808160 0.1925852355E-01 0.1188725530 after 372 steps, step: 0.0029470906 D,D2,D3,E+,E-,E,RMS= -0.19360 -0.19356 -0.19363 -1035.86244684 -1035.86244684 -1035.86244674 0.573E-01 predicted gradient component= -0.1660851012E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1935648223 0.5730325564E-01 0.4339955087E-01 after 373 steps, step: 0.0046523312 D,D2,D3,E+,E-,E,RMS= -0.19389 -0.19389 -0.19389 -1035.86244684 -1035.86244684 -1035.86244674 0.213E-01 predicted gradient component= -0.1669036465E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1938859626 0.2134593438E-01 0.1656336156 after 374 steps, step: 0.0008854535 D,D2,D3,E+,E-,E,RMS= -0.19402 -0.19402 -0.19403 -1035.86244684 -1035.86244684 -1035.86244674 0.135E-01 predicted gradient component= -0.1665057425E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1940185893 0.1347832611E-01 0.6835774703E-01 after 375 steps, step: 0.0009529747 D,D2,D3,E+,E-,E,RMS= -0.19418 -0.19414 -0.19421 -1035.86244684 -1035.86244684 -1035.86244674 0.173E-01 predicted gradient component= -0.1676085049E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1941421369 0.1731089108E-01 0.6363766575E-01 after 376 steps, step: 0.0016193557 D,D2,D3,E+,E-,E,RMS= -0.19444 -0.19439 -0.19450 -1035.86244684 -1035.86244684 -1035.86244674 0.217E-01 predicted gradient component= -0.1680405148E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1943854353 0.2172737271E-01 0.1251628752 after 377 steps, step: 0.0026530485 D,D2,D3,E+,E-,E,RMS= -0.19469 -0.19467 -0.19470 -1035.86244684 -1035.86244684 -1035.86244674 0.428E-01 predicted gradient component= -0.1664034244E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1946702748 0.4283827953E-01 0.1463189797 after 378 steps, step: 0.0058939464 D,D2,D3,E+,E-,E,RMS= -0.19496 -0.19493 -0.19499 -1035.86244684 -1035.86244684 -1035.86244674 0.255E-01 predicted gradient component= -0.1661760507E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1949308806 0.2553498088E-01 0.1336913826 after 379 steps, step: 0.0041001830 D,D2,D3,E+,E-,E,RMS= -0.19510 -0.19508 -0.19512 -1035.86244684 -1035.86244684 -1035.86244674 0.142E-01 predicted gradient component= -0.1669263838E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1950754545 0.1415997138E-01 0.7411180882E-01 after 380 steps, step: 0.0010312900 D,D2,D3,E+,E-,E,RMS= -0.19524 -0.19523 -0.19524 -1035.86244684 -1035.86244684 -1035.86244674 0.128E-01 predicted gradient component= -0.1672333383E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1952279141 0.1282083093E-01 0.7809309813E-01 after 381 steps, step: 0.0006247462 D,D2,D3,E+,E-,E,RMS= -0.19540 -0.19536 -0.19544 -1035.86244684 -1035.86244684 -1035.86244674 0.223E-01 predicted gradient component= -0.1672560757E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1953594123 0.2225815662E-01 0.6731090719E-01 after 382 steps, step: 0.0016771055 D,D2,D3,E+,E-,E,RMS= -0.19561 -0.19554 -0.19567 -1035.86244684 -1035.86244684 -1035.86244674 0.174E-01 predicted gradient component= -0.1653461368E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1955446339 0.1739901626E-01 0.9472088399E-01 after 383 steps, step: 0.0023883271 D,D2,D3,E+,E-,E,RMS= -0.19570 -0.19572 -0.19569 -1035.86244684 -1035.86244684 -1035.86244674 0.334E-01 predicted gradient component= -0.1663920557E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1957156655 0.3340645488E-01 0.8738778478E-01 after 384 steps, step: 0.0051711132 D,D2,D3,E+,E-,E,RMS= -0.19595 -0.19591 -0.19599 -1035.86244684 -1035.86244684 -1035.86244674 0.153E-01 predicted gradient component= -0.1655052984E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1959075458 0.1526312605E-01 0.9794435596E-01 after 385 steps, step: 0.0026673853 D,D2,D3,E+,E-,E,RMS= -0.19600 -0.19599 -0.19602 -1035.86244684 -1035.86244684 -1035.86244674 0.133E-01 predicted gradient component= -0.1689613782E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1959939864 0.1328699298E-01 0.4410365979E-01 after 386 steps, step: 0.0005021852 D,D2,D3,E+,E-,E,RMS= -0.19618 -0.19616 -0.19620 -1035.86244684 -1035.86244684 -1035.86244674 0.220E-01 predicted gradient component= -0.1654598236E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1961569699 0.2199798645E-01 0.8308830695E-01 after 387 steps, step: 0.0032429426 D,D2,D3,E+,E-,E,RMS= -0.19628 -0.19626 -0.19629 -1035.86244684 -1035.86244684 -1035.86244674 0.199E-01 predicted gradient component= -0.1668809091E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1962641884 0.1986487375E-01 0.5462969766E-01 after 388 steps, step: 0.0029256224 D,D2,D3,E+,E-,E,RMS= -0.19636 -0.19635 -0.19638 -1035.86244684 -1035.86244684 -1035.86244674 0.106E-01 predicted gradient component= -0.1643911673E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1963503639 0.1057529758E-01 0.4388866076E-01 after 389 steps, step: 0.0004659413 D,D2,D3,E+,E-,E,RMS= -0.19649 -0.19643 -0.19654 -1035.86244684 -1035.86244684 -1035.86244674 0.987E-02 predicted gradient component= -0.1660964699E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1964324331 0.9865999187E-02 0.4177984158E-01 after 390 steps, step: 0.0015742559 D,D2,D3,E+,E-,E,RMS= -0.19652 -0.19650 -0.19655 -1035.86244684 -1035.86244684 -1035.86244674 0.157E-01 predicted gradient component= -0.1661192073E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1964964251 0.1566122701E-01 0.3256647372E-01 after 391 steps, step: 0.0019291595 D,D2,D3,E+,E-,E,RMS= -0.19661 -0.19658 -0.19664 -1035.86244684 -1035.86244684 -1035.86244674 0.924E-02 predicted gradient component= -0.1639932634E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1965775798 0.9235289240E-02 0.4128379923E-01 after 392 steps, step: 0.0021842553 D,D2,D3,E+,E-,E,RMS= -0.19666 -0.19665 -0.19667 -1035.86244684 -1035.86244684 -1035.86244674 0.838E-02 predicted gradient component= -0.1636408342E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1966484932 0.8381834959E-02 0.3606102551E-01 after 393 steps, step: 0.0018010709 D,D2,D3,E+,E-,E,RMS= -0.19668 -0.19667 -0.19669 -1035.86244684 -1035.86244684 -1035.86244674 0.257E-01 predicted gradient component= -0.1651073944E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1966656863 0.2571782911E-01 0.8742266440E-02 after 394 steps, step: 0.0027670124 D,D2,D3,E+,E-,E,RMS= -0.19674 -0.19675 -0.19672 -1035.86244684 -1035.86244684 -1035.86244674 0.905E-02 predicted gradient component= -0.1653802428E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1967455318 0.9046545970E-02 0.4058317921E-01 after 395 steps, step: 0.0004897707 D,D2,D3,E+,E-,E,RMS= -0.19682 -0.19678 -0.19687 -1035.86244684 -1035.86244684 -1035.86244674 0.663E-02 predicted gradient component= -0.1642774805E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1967786262 0.6632989410E-02 0.1681807036E-01 after 396 steps, step: 0.0002512350 D,D2,D3,E+,E-,E,RMS= -0.19686 -0.19683 -0.19688 -1035.86244684 -1035.86244684 -1035.86244674 0.990E-02 predicted gradient component= -0.1635044100E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1968332745 0.9898539540E-02 0.2776376534E-01 after 397 steps, step: 0.0005716070 D,D2,D3,E+,E-,E,RMS= -0.19694 -0.19691 -0.19697 -1035.86244684 -1035.86244684 -1035.86244674 0.183E-01 predicted gradient component= -0.1656417226E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1969072056 0.1826549515E-01 0.3754612850E-01 after 398 steps, step: 0.0011904642 D,D2,D3,E+,E-,E,RMS= -0.19702 -0.19701 -0.19702 -1035.86244684 -1035.86244684 -1035.86244674 0.146E-01 predicted gradient component= -0.1626062840E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1970132327 0.1458116480E-01 0.5381723637E-01 after 399 steps, step: 0.0017305622 D,D2,D3,E+,E-,E,RMS= -0.19717 -0.19715 -0.19718 -1035.86244684 -1035.86244684 -1035.86244674 0.121E-01 predicted gradient component= -0.1643002179E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1971466333 0.1212013613E-01 0.6766570605E-01 after 400 steps, step: 0.0022455875 D,D2,D3,E+,E-,E,RMS= -0.19726 -0.19722 -0.19729 -1035.86244684 -1035.86244684 -1035.86244674 0.267E-01 predicted gradient component= -0.1635498847E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1972210993 0.2672544371E-01 0.3775762529E-01 after 401 steps, step: 0.0036598042 D,D2,D3,E+,E-,E,RMS= -0.19737 -0.19734 -0.19740 -1035.86244684 -1035.86244684 -1035.86244674 0.118E-01 predicted gradient component= -0.1652892934E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1973441490 0.1182712519E-01 0.6235283936E-01 after 402 steps, step: 0.0002906832 D,D2,D3,E+,E-,E,RMS= -0.19743 -0.19741 -0.19746 -1035.86244685 -1035.86244684 -1035.86244674 0.122E-01 predicted gradient component= -0.1645275916E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1974076948 0.1223454257E-01 0.3219013525E-01 after 403 steps, step: 0.0003051883 D,D2,D3,E+,E-,E,RMS= -0.19758 -0.19756 -0.19760 -1035.86244685 -1035.86244684 -1035.86244674 0.168E-01 predicted gradient component= -0.1646981218E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1975592539 0.1681837423E-01 0.7671576251E-01 after 404 steps, step: 0.0015494296 D,D2,D3,E+,E-,E,RMS= -0.19764 -0.19764 -0.19763 -1035.86244685 -1035.86244684 -1035.86244674 0.496E-01 predicted gradient component= -0.1675743988E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1976434564 0.4956866417E-01 0.4260325789E-01 after 405 steps, step: 0.0053343544 D,D2,D3,E+,E-,E,RMS= -0.19797 -0.19794 -0.19800 -1035.86244685 -1035.86244684 -1035.86244674 0.179E-01 predicted gradient component= -0.1646867531E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1979350157 0.1786025001E-01 0.1473005120 after 406 steps, step: 0.0015236067 D,D2,D3,E+,E-,E,RMS= -0.19809 -0.19810 -0.19808 -1035.86244685 -1035.86244684 -1035.86244674 0.131E-01 predicted gradient component= -0.1670287020E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1980951447 0.1309144756E-01 0.8083435007E-01 after 407 steps, step: 0.0027591630 D,D2,D3,E+,E-,E,RMS= -0.19827 -0.19825 -0.19829 -1035.86244685 -1035.86244684 -1035.86244674 0.152E-01 predicted gradient component= -0.1651642378E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1982458428 0.1524735757E-01 0.7601577929E-01 after 408 steps, step: 0.0044313549 D,D2,D3,E+,E-,E,RMS= -0.19835 -0.19833 -0.19838 -1035.86244685 -1035.86244684 -1035.86244674 0.353E-01 predicted gradient component= -0.1659714144E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1983293488 0.3525762027E-01 0.4210473203E-01 after 409 steps, step: 0.0046365955 D,D2,D3,E+,E-,E,RMS= -0.19852 -0.19848 -0.19855 -1035.86244685 -1035.86244684 -1035.86244674 0.112E-01 predicted gradient component= -0.1663806870E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1984807568 0.1115481749E-01 0.7628345006E-01 after 410 steps, step: 0.0015184296 D,D2,D3,E+,E-,E,RMS= -0.19857 -0.19853 -0.19862 -1035.86244685 -1035.86244684 -1035.86244674 0.900E-02 predicted gradient component= -0.1664034244E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1985283362 0.9004094217E-02 0.2396606115E-01 after 411 steps, step: 0.0002381946 D,D2,D3,E+,E-,E,RMS= -0.19861 -0.19859 -0.19863 -1035.86244685 -1035.86244684 -1035.86244674 0.130E-01 predicted gradient component= -0.1656076165E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1985939214 0.1304801258E-01 0.3302475843E-01 after 412 steps, step: 0.0005391912 D,D2,D3,E+,E-,E,RMS= -0.19875 -0.19872 -0.19878 -1035.86244685 -1035.86244684 -1035.86244674 0.199E-01 predicted gradient component= -0.1651187631E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1987225607 0.1992366286E-01 0.6473310221E-01 after 413 steps, step: 0.0011807329 D,D2,D3,E+,E-,E,RMS= -0.19887 -0.19884 -0.19891 -1035.86244685 -1035.86244684 -1035.86244674 0.234E-01 predicted gradient component= -0.1670855454E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1988363924 0.2339818508E-01 0.5724894001E-01 after 414 steps, step: 0.0019509649 D,D2,D3,E+,E-,E,RMS= -0.19894 -0.19893 -0.19895 -1035.86244685 -1035.86244684 -1035.86244674 0.929E-02 predicted gradient component= -0.1664716365E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1989283481 0.9285033677E-02 0.4622553417E-01 after 415 steps, step: 0.0005019982 D,D2,D3,E+,E-,E,RMS= -0.19901 -0.19897 -0.19906 -1035.86244685 -1035.86244684 -1035.86244674 0.958E-02 predicted gradient component= -0.1671651262E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1989712480 0.9576050659E-02 0.2156088941E-01 after 416 steps, step: 0.0002572096 D,D2,D3,E+,E-,E,RMS= -0.19902 -0.19903 -0.19901 -1035.86244685 -1035.86244684 -1035.86244674 0.114E-01 predicted gradient component= -0.1659827831E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1990314667 0.1138236678E-01 0.3025582901E-01 after 417 steps, step: 0.0006003624 D,D2,D3,E+,E-,E,RMS= -0.19908 -0.19908 -0.19908 -1035.86244685 -1035.86244684 -1035.86244674 0.307E-01 predicted gradient component= -0.1680177775E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1990757003 0.3067367545E-01 0.2221949448E-01 after 418 steps, step: 0.0015437115 D,D2,D3,E+,E-,E,RMS= -0.19920 -0.19919 -0.19922 -1035.86244685 -1035.86244684 -1035.86244674 0.131E-01 predicted gradient component= -0.1670514393E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1991860831 0.1308127909E-01 0.5541692064E-01 after 419 steps, step: 0.0004060699 D,D2,D3,E+,E-,E,RMS= -0.19935 -0.19927 -0.19942 -1035.86244685 -1035.86244684 -1035.86244674 0.102E-01 predicted gradient component= -0.1659827831E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1992748103 0.1018485141E-01 0.4452508422E-01 after 420 steps, step: 0.0008647611 D,D2,D3,E+,E-,E,RMS= -0.19934 -0.19935 -0.19934 -1035.86244685 -1035.86244684 -1035.86244674 0.129E-01 predicted gradient component= -0.1650619197E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1993495851 0.1291288161E-01 0.3750937524E-01 after 421 steps, step: 0.0012109861 D,D2,D3,E+,E-,E,RMS= -0.19952 -0.19948 -0.19957 -1035.86244685 -1035.86244684 -1035.86244674 0.209E-01 predicted gradient component= -0.1691432772E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1994767452 0.2092358885E-01 0.6374682541E-01 after 422 steps, step: 0.0020924469 D,D2,D3,E+,E-,E,RMS= -0.19963 -0.19960 -0.19966 -1035.86244685 -1035.86244684 -1035.86244674 0.207E-01 predicted gradient component= -0.1687453732E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1995950702 0.2070967899E-01 0.5928253124E-01 after 423 steps, step: 0.0030921641 D,D2,D3,E+,E-,E,RMS= -0.19973 -0.19968 -0.19977 -1035.86244685 -1035.86244684 -1035.86244674 0.113E-01 predicted gradient component= -0.1656758286E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1996846707 0.1127474943E-01 0.4487096233E-01 after 424 steps, step: 0.0003375234 D,D2,D3,E+,E-,E,RMS= -0.19980 -0.19976 -0.19984 -1035.86244685 -1035.86244684 -1035.86244674 0.119E-01 predicted gradient component= -0.1661987881E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1997607482 0.1191595712E-01 0.3808431310E-01 after 425 steps, step: 0.0005072218 D,D2,D3,E+,E-,E,RMS= -0.19988 -0.19985 -0.19990 -1035.86244685 -1035.86244684 -1035.86244674 0.120E-01 predicted gradient component= -0.1669945959E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1998547608 0.1203450244E-01 0.4704049516E-01 after 426 steps, step: 0.0012856104 D,D2,D3,E+,E-,E,RMS= -0.19992 -0.19986 -0.19997 -1035.86244685 -1035.86244684 -1035.86244674 0.377E-01 predicted gradient component= -0.1663124749E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.1998592634 0.3765198811E-01 0.2252882138E-02 after 427 steps, step: 0.0030313604 D,D2,D3,E+,E-,E,RMS= -0.20007 -0.20003 -0.20011 -1035.86244685 -1035.86244684 -1035.86244674 0.104E-01 predicted gradient component= -0.1652324499E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2000269798 0.1036464221E-01 0.8384684545E-01 after 428 steps, step: 0.0002730426 D,D2,D3,E+,E-,E,RMS= -0.20011 -0.20007 -0.20014 -1035.86244685 -1035.86244684 -1035.86244674 0.911E-02 predicted gradient component= -0.1675289241E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2000739781 0.9111873129E-02 0.2349047417E-01 after 429 steps, step: 0.0004727964 D,D2,D3,E+,E-,E,RMS= -0.20016 -0.20016 -0.20016 -1035.86244685 -1035.86244684 -1035.86244674 0.121E-01 predicted gradient component= -0.1683588380E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2001591831 0.1207536858E-01 0.4256860517E-01 after 430 steps, step: 0.0016153869 D,D2,D3,E+,E-,E,RMS= -0.20029 -0.20025 -0.20032 -1035.86244685 -1035.86244684 -1035.86244674 0.244E-01 predicted gradient component= -0.1691660145E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2002547571 0.2440751473E-01 0.4772621615E-01 after 431 steps, step: 0.0026904060 D,D2,D3,E+,E-,E,RMS= -0.20043 -0.20037 -0.20048 -1035.86244685 -1035.86244684 -1035.86244674 0.127E-01 predicted gradient component= -0.1668468030E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2003725936 0.1270777060E-01 0.5880869885E-01 after 432 steps, step: 0.0023443503 D,D2,D3,E+,E-,E,RMS= -0.20050 -0.20045 -0.20055 -1035.86244685 -1035.86244684 -1035.86244674 0.113E-01 predicted gradient component= -0.1682224138E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2004518895 0.1125866005E-01 0.3955859692E-01 after 433 steps, step: 0.0010930391 D,D2,D3,E+,E-,E,RMS= -0.20057 -0.20059 -0.20055 -1035.86244685 -1035.86244684 -1035.86244674 0.145E-01 predicted gradient component= -0.1685407369E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2005859881 0.1446643783E-01 0.6685340524E-01 after 434 steps, step: 0.0026992084 D,D2,D3,E+,E-,E,RMS= -0.20062 -0.20059 -0.20065 -1035.86244685 -1035.86244684 -1035.86244674 0.423E-01 predicted gradient component= -0.1658349902E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2005911949 0.4227727559E-01 0.2595709025E-02 after 435 steps, step: 0.0046665634 D,D2,D3,E+,E-,E,RMS= -0.20080 -0.20078 -0.20082 -1035.86244685 -1035.86244684 -1035.86244674 0.144E-01 predicted gradient component= -0.1692569640E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2007792531 0.1436372996E-01 0.9366418882E-01 after 436 steps, step: 0.0003100908 D,D2,D3,E+,E-,E,RMS= -0.20090 -0.20085 -0.20096 -1035.86244685 -1035.86244684 -1035.86244674 0.921E-02 predicted gradient component= -0.1692228579E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2008487275 0.9205554283E-02 0.3459038555E-01 after 437 steps, step: 0.0006344485 D,D2,D3,E+,E-,E,RMS= -0.20093 -0.20093 -0.20092 -1035.86244685 -1035.86244684 -1035.86244674 0.110E-01 predicted gradient component= -0.1679040906E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2009277545 0.1101404002E-01 0.3933107320E-01 after 438 steps, step: 0.0018625660 D,D2,D3,E+,E-,E,RMS= -0.20104 -0.20102 -0.20105 -1035.86244685 -1035.86244684 -1035.86244674 0.156E-01 predicted gradient component= -0.1683133632E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2010227918 0.1558825024E-01 0.4727685085E-01 after 439 steps, step: 0.0022706659 D,D2,D3,E+,E-,E,RMS= -0.20112 -0.20110 -0.20113 -1035.86244685 -1035.86244684 -1035.86244674 0.159E-01 predicted gradient component= -0.1659373083E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2010988043 0.1594014210E-01 0.3779858885E-01 after 440 steps, step: 0.0033327463 D,D2,D3,E+,E-,E,RMS= -0.20121 -0.20116 -0.20126 -1035.86244685 -1035.86244684 -1035.86244674 0.966E-02 predicted gradient component= -0.1688817974E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2011596793 0.9661856387E-02 0.3026201968E-01 after 441 steps, step: 0.0002592924 D,D2,D3,E+,E-,E,RMS= -0.20127 -0.20123 -0.20131 -1035.86244685 -1035.86244684 -1035.86244674 0.115E-01 predicted gradient component= -0.1656417226E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2012322850 0.1154229791E-01 0.3608057026E-01 after 442 steps, step: 0.0006692355 D,D2,D3,E+,E-,E,RMS= -0.20135 -0.20131 -0.20138 -1035.86244685 -1035.86244684 -1035.86244674 0.136E-01 predicted gradient component= -0.1676994543E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2013147523 0.1360844109E-01 0.4096435845E-01 after 443 steps, step: 0.0017403774 D,D2,D3,E+,E-,E,RMS= -0.20139 -0.20135 -0.20142 -1035.86244685 -1035.86244684 -1035.86244674 0.305E-01 predicted gradient component= -0.1669036465E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2013546796 0.3053127139E-01 0.1982934719E-01 after 444 steps, step: 0.0039551990 D,D2,D3,E+,E-,E,RMS= -0.20153 -0.20147 -0.20158 -1035.86244685 -1035.86244684 -1035.86244674 0.103E-01 predicted gradient component= -0.1680746209E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2014735576 0.1027370728E-01 0.5900427564E-01 after 445 steps, step: 0.0004506030 D,D2,D3,E+,E-,E,RMS= -0.20154 -0.20152 -0.20156 -1035.86244685 -1035.86244684 -1035.86244674 0.895E-02 predicted gradient component= -0.1687453732E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2015244238 0.8952578380E-02 0.2524066867E-01 after 446 steps, step: 0.0008397901 D,D2,D3,E+,E-,E,RMS= -0.20160 -0.20158 -0.20162 -1035.86244685 -1035.86244684 -1035.86244674 0.103E-01 predicted gradient component= -0.1656758286E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2015823843 0.1025347773E-01 0.2875278207E-01 after 447 steps, step: 0.0018536455 D,D2,D3,E+,E-,E,RMS= -0.20162 -0.20158 -0.20166 -1035.86244685 -1035.86244684 -1035.86244674 0.326E-01 predicted gradient component= -0.1674379746E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2015787595 0.3261367284E-01 0.1798216934E-02 after 448 steps, step: 0.0032120650 D,D2,D3,E+,E-,E,RMS= -0.20171 -0.20168 -0.20175 -1035.86244685 -1035.86244684 -1035.86244674 0.905E-02 predicted gradient component= -0.1685293682E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2016797723 0.9045993288E-02 0.5008575603E-01 after 449 steps, step: 0.0002804695 D,D2,D3,E+,E-,E,RMS= -0.20175 -0.20171 -0.20180 -1035.86244685 -1035.86244684 -1035.86244674 0.629E-02 predicted gradient component= -0.1661874194E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2017074860 0.6290859308E-02 0.1373955670E-01 after 450 steps, step: 0.0003748792 D,D2,D3,E+,E-,E,RMS= -0.20177 -0.20175 -0.20179 -1035.86244685 -1035.86244684 -1035.86244674 0.847E-02 predicted gradient component= -0.1671878636E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2017462605 0.8473834696E-02 0.1921943890E-01 after 451 steps, step: 0.0011447681 D,D2,D3,E+,E-,E,RMS= -0.20187 -0.20180 -0.20194 -1035.86244685 -1035.86244684 -1035.86244674 0.107E-01 predicted gradient component= -0.1668809091E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2017962723 0.1073746360E-01 0.2478328791E-01 after 452 steps, step: 0.0014148910 D,D2,D3,E+,E-,E,RMS= -0.20186 -0.20183 -0.20189 -1035.86244685 -1035.86244684 -1035.86244674 0.211E-01 predicted gradient component= -0.1685748430E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2018314300 0.2113395599E-01 0.1741936933E-01 after 453 steps, step: 0.0033777791 D,D2,D3,E+,E-,E,RMS= -0.20197 -0.20189 -0.20204 -1035.86244685 -1035.86244684 -1035.86244674 0.790E-02 predicted gradient component= -0.1712237463E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2018947862 0.7899134920E-02 0.3138080386E-01 after 454 steps, step: 0.0001679224 D,D2,D3,E+,E-,E,RMS= -0.20191 -0.20192 -0.20191 -1035.86244685 -1035.86244684 -1035.86244674 0.766E-02 predicted gradient component= -0.1660055204E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2019197304 0.7661683258E-02 0.1235352197E-01 after 455 steps, step: 0.0001564962 D,D2,D3,E+,E-,E,RMS= -0.20198 -0.20197 -0.20200 -1035.86244685 -1035.86244684 -1035.86244674 0.878E-02 predicted gradient component= -0.1685634743E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2019650763 0.8782556651E-02 0.2245234557E-01 after 456 steps, step: 0.0009058529 D,D2,D3,E+,E-,E,RMS= -0.20196 -0.20195 -0.20197 -1035.86244685 -1035.86244684 -1035.86244674 0.287E-01 predicted gradient component= -0.1686771611E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2019527414 0.2869060236E-01 0.6107809420E-02 after 457 steps, step: 0.0021621418 D,D2,D3,E+,E-,E,RMS= -0.20206 -0.20203 -0.20209 -1035.86244685 -1035.86244684 -1035.86244674 0.794E-02 predicted gradient component= -0.1681314643E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2020284411 0.7941740304E-02 0.3746978111E-01 after 458 steps, step: 0.0001470160 D,D2,D3,E+,E-,E,RMS= -0.20207 -0.20205 -0.20210 -1035.86244685 -1035.86244684 -1035.86244674 0.571E-02 predicted gradient component= -0.1694274943E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2020470118 0.5708820639E-02 0.9191285817E-02 after 459 steps, step: 0.0005055473 D,D2,D3,E+,E-,E,RMS= -0.20214 -0.20208 -0.20219 -1035.86244685 -1035.86244684 -1035.86244674 0.691E-02 predicted gradient component= -0.1702346708E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2020778177 0.6914078641E-02 0.1524459227E-01 after 460 steps, step: 0.0014837398 D,D2,D3,E+,E-,E,RMS= -0.20214 -0.20212 -0.20217 -1035.86244685 -1035.86244684 -1035.86244674 0.921E-02 predicted gradient component= -0.1690182216E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2021162655 0.9211586203E-02 0.1902261388E-01 after 461 steps, step: 0.0016399718 D,D2,D3,E+,E-,E,RMS= -0.20218 -0.20215 -0.20221 -1035.86244685 -1035.86244684 -1035.86244674 0.124E-01 predicted gradient component= -0.1677904038E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2021501326 0.1237833081E-01 0.1675345035E-01 after 462 steps, step: 0.0031803469 D,D2,D3,E+,E-,E,RMS= -0.20224 -0.20219 -0.20229 -1035.86244685 -1035.86244684 -1035.86244674 0.633E-02 predicted gradient component= -0.1701891961E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2021864802 0.6334154332E-02 0.1797726394E-01 after 463 steps, step: 0.0002173010 D,D2,D3,E+,E-,E,RMS= -0.20224 -0.20222 -0.20227 -1035.86244685 -1035.86244684 -1035.86244674 0.790E-02 predicted gradient component= -0.1680177775E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2022173894 0.7901013034E-02 0.1528510247E-01 after 464 steps, step: 0.0002813894 D,D2,D3,E+,E-,E,RMS= -0.20226 -0.20226 -0.20225 -1035.86244685 -1035.86244684 -1035.86244674 0.945E-02 predicted gradient component= -0.1676426109E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2022610081 0.9451154816E-02 0.2156557442E-01 after 465 steps, step: 0.0009267873 D,D2,D3,E+,E-,E,RMS= -0.20228 -0.20223 -0.20234 -1035.86244685 -1035.86244684 -1035.86244674 0.331E-01 predicted gradient component= -0.1672674443E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2022259932 0.3309005578E-01 0.1731472491E-01 after 466 steps, step: 0.0021324078 D,D2,D3,E+,E-,E,RMS= -0.20238 -0.20233 -0.20243 -1035.86244685 -1035.86244684 -1035.86244674 0.718E-02 predicted gradient component= -0.1677562977E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2023292360 0.7179145986E-02 0.5102709230E-01 after 467 steps, step: 0.0002900451 D,D2,D3,E+,E-,E,RMS= -0.20240 -0.20234 -0.20245 -1035.86244685 -1035.86244684 -1035.86244674 0.509E-02 predicted gradient component= -0.1692797014E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2023414915 0.5087417785E-02 0.6056843453E-02 after 468 steps, step: 0.0002694221 D,D2,D3,E+,E-,E,RMS= -0.20234 -0.20236 -0.20231 -1035.86244685 -1035.86244684 -1035.86244674 0.543E-02 predicted gradient component= -0.1669491212E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2023628469 0.5433434237E-02 0.1055303274E-01 after 469 steps, step: 0.0009095702 D,D2,D3,E+,E-,E,RMS= -0.20243 -0.20239 -0.20247 -1035.86244685 -1035.86244684 -1035.86244674 0.103E-01 predicted gradient component= -0.1690182216E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2023861992 0.1030442256E-01 0.1153848325E-01 after 470 steps, step: 0.0010959988 D,D2,D3,E+,E-,E,RMS= -0.20242 -0.20241 -0.20243 -1035.86244685 -1035.86244684 -1035.86244674 0.676E-02 predicted gradient component= -0.1718603926E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2024141062 0.6761228282E-02 0.1378707732E-01 after 471 steps, step: 0.0011887223 D,D2,D3,E+,E-,E,RMS= -0.20248 -0.20244 -0.20252 -1035.86244685 -1035.86244684 -1035.86244674 0.559E-02 predicted gradient component= -0.1680859896E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2024442802 0.5593802194E-02 0.1490483609E-01 after 472 steps, step: 0.0012142194 D,D2,D3,E+,E-,E,RMS= -0.20246 -0.20246 -0.20245 -1035.86244685 -1035.86244684 -1035.86244674 0.139E-01 predicted gradient component= -0.1684611561E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2024638382 0.1389503467E-01 0.9659986695E-02 after 473 steps, step: 0.0018902970 D,D2,D3,E+,E-,E,RMS= -0.20248 -0.20249 -0.20248 -1035.86244685 -1035.86244684 -1035.86244674 0.546E-02 predicted gradient component= -0.1670741767E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2024910846 0.5460482012E-02 0.1345564747E-01 after 474 steps, step: 0.0003829056 D,D2,D3,E+,E-,E,RMS= -0.20254 -0.20250 -0.20257 -1035.86244685 -1035.86244684 -1035.86244674 0.442E-02 predicted gradient component= -0.1688590601E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025022119 0.4423876102E-02 0.5494876081E-02 after 475 steps, step: 0.0001704145 D,D2,D3,E+,E-,E,RMS= -0.20254 -0.20252 -0.20255 -1035.86244685 -1035.86244684 -1035.86244674 0.540E-02 predicted gradient component= -0.1669263838E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025188218 0.5400520666E-02 0.8201680768E-02 after 476 steps, step: 0.0002764407 D,D2,D3,E+,E-,E,RMS= -0.20255 -0.20253 -0.20258 -1035.86244685 -1035.86244684 -1035.86244674 0.147E-01 predicted gradient component= -0.1660396265E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025286305 0.1471301884E-01 0.4843094979E-02 after 477 steps, step: 0.0008747957 D,D2,D3,E+,E-,E,RMS= -0.20256 -0.20255 -0.20256 -1035.86244685 -1035.86244684 -1035.86244674 0.631E-02 predicted gradient component= -0.1675630301E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025526290 0.6309303228E-02 0.1184803481E-01 after 478 steps, step: 0.0002338748 D,D2,D3,E+,E-,E,RMS= -0.20260 -0.20257 -0.20264 -1035.86244685 -1035.86244684 -1035.86244674 0.436E-02 predicted gradient component= -0.1681769390E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025684178 0.4358494284E-02 0.7794316831E-02 after 479 steps, step: 0.0005639120 D,D2,D3,E+,E-,E,RMS= -0.20260 -0.20258 -0.20262 -1035.86244685 -1035.86244684 -1035.86244674 0.487E-02 predicted gradient component= -0.1652097126E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025811023 0.4867976332E-02 0.6261421537E-02 after 480 steps, step: 0.0007047187 D,D2,D3,E+,E-,E,RMS= -0.20266 -0.20261 -0.20272 -1035.86244685 -1035.86244684 -1035.86244674 0.579E-02 predicted gradient component= -0.1692910701E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2026068809 0.5789484093E-02 0.1272349040E-01 after 481 steps, step: 0.0010744668 D,D2,D3,E+,E-,E,RMS= -0.20265 -0.20259 -0.20271 -1035.86244685 -1035.86244684 -1035.86244674 0.215E-01 predicted gradient component= -0.1653120307E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2025907783 0.2154749629E-01 0.7948375820E-02 after 482 steps, step: 0.0020989176 D,D2,D3,E+,E-,E,RMS= -0.20268 -0.20264 -0.20272 -1035.86244685 -1035.86244684 -1035.86244674 0.493E-02 predicted gradient component= -0.1671992322E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2026372206 0.4926675620E-02 0.2291894687E-01 after 483 steps, step: 0.0006117195 D,D2,D3,E+,E-,E,RMS= -0.20267 -0.20264 -0.20269 -1035.86244685 -1035.86244684 -1035.86244674 0.401E-02 predicted gradient component= -0.1673697625E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2026439397 0.4010310826E-02 0.3315717559E-02 after 484 steps, step: 0.0001002659 D,D2,D3,E+,E-,E,RMS= -0.20267 -0.20267 -0.20267 -1035.86244685 -1035.86244684 -1035.86244674 0.479E-02 predicted gradient component= -0.1663806870E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2026650384 0.4788384474E-02 0.1041064756E-01 after 485 steps, step: 0.0004559902 D,D2,D3,E+,E-,E,RMS= -0.20273 -0.20268 -0.20278 -1035.86244685 -1035.86244684 -1035.86244674 0.121E-01 predicted gradient component= -0.1682451511E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2026761197 0.1213564500E-01 0.5467465620E-02 after 486 steps, step: 0.0009218027 D,D2,D3,E+,E-,E,RMS= -0.20272 -0.20269 -0.20274 -1035.86244685 -1035.86244684 -1035.86244674 0.527E-02 predicted gradient component= -0.1685975803E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2026940461 0.5265581074E-02 0.8844103867E-02 after 487 steps, step: 0.0004545696 D,D2,D3,E+,E-,E,RMS= -0.20271 -0.20270 -0.20271 -1035.86244685 -1035.86244684 -1035.86244674 0.364E-02 predicted gradient component= -0.1694957064E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027049624 0.3635435547E-02 0.5385292756E-02 after 488 steps, step: 0.0005882472 D,D2,D3,E+,E-,E,RMS= -0.20277 -0.20271 -0.20282 -1035.86244685 -1035.86244684 -1035.86244674 0.406E-02 predicted gradient component= -0.1672788130E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027131822 0.4056298296E-02 0.4054892314E-02 after 489 steps, step: 0.0005837251 D,D2,D3,E+,E-,E,RMS= -0.20273 -0.20273 -0.20274 -1035.86244685 -1035.86244684 -1035.86244674 0.938E-02 predicted gradient component= -0.1670741767E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027262989 0.9377080637E-02 0.6470131486E-02 after 490 steps, step: 0.0010767500 D,D2,D3,E+,E-,E,RMS= -0.20279 -0.20274 -0.20284 -1035.86244685 -1035.86244684 -1035.86244674 0.483E-02 predicted gradient component= -0.1670173333E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027426219 0.4832537076E-02 0.8051123820E-02 after 491 steps, step: 0.0008658255 D,D2,D3,E+,E-,E,RMS= -0.20280 -0.20275 -0.20285 -1035.86244685 -1035.86244684 -1035.86244674 0.399E-02 predicted gradient component= -0.1684838935E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027544938 0.3987378035E-02 0.5855302291E-02 after 492 steps, step: 0.0004313050 D,D2,D3,E+,E-,E,RMS= -0.20280 -0.20277 -0.20283 -1035.86244685 -1035.86244684 -1035.86244674 0.582E-02 predicted gradient component= -0.1655394044E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027691620 0.5815340705E-02 0.7233926092E-02 after 493 steps, step: 0.0006518194 D,D2,D3,E+,E-,E,RMS= -0.20279 -0.20278 -0.20280 -1035.86244685 -1035.86244684 -1035.86244674 0.102E-01 predicted gradient component= -0.1656189852E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027823132 0.1021060356E-01 0.6485375711E-02 after 494 steps, step: 0.0008951741 D,D2,D3,E+,E-,E,RMS= -0.20284 -0.20280 -0.20287 -1035.86244685 -1035.86244684 -1035.86244674 0.509E-02 predicted gradient component= -0.1684952622E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2027974962 0.5092268016E-02 0.7486816412E-02 after 495 steps, step: 0.0002743152 D,D2,D3,E+,E-,E,RMS= -0.20279 -0.20281 -0.20277 -1035.86244685 -1035.86244684 -1035.86244674 0.335E-02 predicted gradient component= -0.1671423888E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028092768 0.3350748924E-02 0.5808679378E-02 after 496 steps, step: 0.0003707065 D,D2,D3,E+,E-,E,RMS= -0.20280 -0.20282 -0.20279 -1035.86244685 -1035.86244684 -1035.86244674 0.346E-02 predicted gradient component= -0.1684384188E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028151160 0.3456563035E-02 0.2879104690E-02 after 497 steps, step: 0.0002321937 D,D2,D3,E+,E-,E,RMS= -0.20284 -0.20281 -0.20287 -1035.86244685 -1035.86244684 -1035.86244674 0.152E-01 predicted gradient component= -0.1683588380E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028103888 0.1524543592E-01 0.2330861505E-02 after 498 steps, step: 0.0008419569 D,D2,D3,E+,E-,E,RMS= -0.20285 -0.20283 -0.20286 -1035.86244685 -1035.86244684 -1035.86244674 0.346E-02 predicted gradient component= -0.1674266059E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028316533 0.3456776783E-02 0.1048381268E-01 after 499 steps, step: 0.0000850069 D,D2,D3,E+,E-,E,RMS= -0.20286 -0.20284 -0.20288 -1035.86244685 -1035.86244684 -1035.86244674 0.262E-02 predicted gradient component= -0.1694161256E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028350426 0.2615190334E-02 0.1670952885E-02 after 500 steps, step: 0.0000438682 D,D2,D3,E+,E-,E,RMS= -0.20285 -0.20284 -0.20287 -1035.86244685 -1035.86244684 -1035.86244674 0.322E-02 predicted gradient component= -0.1680177775E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028420408 0.3223938060E-02 0.3450061459E-02 after 501 steps, step: 0.0002417449 D,D2,D3,E+,E-,E,RMS= -0.20288 -0.20285 -0.20291 -1035.86244685 -1035.86244684 -1035.86244674 0.530E-02 predicted gradient component= -0.1679723027E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028509684 0.5303028534E-02 0.4401067063E-02 after 502 steps, step: 0.0003645018 D,D2,D3,E+,E-,E,RMS= -0.20287 -0.20286 -0.20287 -1035.86244685 -1035.86244684 -1035.86244674 0.427E-02 predicted gradient component= -0.1694729690E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028615741 0.4268624943E-02 0.5228056881E-02 after 503 steps, step: 0.0005727310 D,D2,D3,E+,E-,E,RMS= -0.20288 -0.20287 -0.20288 -1035.86244685 -1035.86244684 -1035.86244674 0.343E-02 predicted gradient component= -0.1662783689E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028695465 0.3432378226E-02 0.3929834370E-02 after 504 steps, step: 0.0002906059 D,D2,D3,E+,E-,E,RMS= -0.20290 -0.20288 -0.20291 -1035.86244685 -1035.86244684 -1035.86244674 0.454E-02 predicted gradient component= -0.1701209840E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028786579 0.4542394451E-02 0.4491054809E-02 after 505 steps, step: 0.0005623718 D,D2,D3,E+,E-,E,RMS= -0.20292 -0.20288 -0.20296 -1035.86244685 -1035.86244684 -1035.86244674 0.499E-02 predicted gradient component= -0.1678586159E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028832506 0.4992020294E-02 0.2263691460E-02 after 506 steps, step: 0.0002844550 D,D2,D3,E+,E-,E,RMS= -0.20290 -0.20289 -0.20292 -1035.86244685 -1035.86244684 -1035.86244674 0.324E-02 predicted gradient component= -0.1707462616E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028874962 0.3244693825E-02 0.2092602589E-02 after 507 steps, step: 0.0000516223 D,D2,D3,E+,E-,E,RMS= -0.20289 -0.20289 -0.20288 -1035.86244685 -1035.86244684 -1035.86244674 0.256E-02 predicted gradient component= -0.1653233994E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028941045 0.2556914951E-02 0.3257032551E-02 after 508 steps, step: 0.0001507692 D,D2,D3,E+,E-,E,RMS= -0.20293 -0.20290 -0.20296 -1035.86244685 -1035.86244684 -1035.86244674 0.359E-02 predicted gradient component= -0.1657440407E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028989805 0.3586187403E-02 0.2403158175E-02 after 509 steps, step: 0.0002440372 D,D2,D3,E+,E-,E,RMS= -0.20294 -0.20291 -0.20297 -1035.86244685 -1035.86244684 -1035.86244674 0.369E-02 predicted gradient component= -0.1678472472E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029097998 0.3686020555E-02 0.5332045297E-02 after 510 steps, step: 0.0006591067 D,D2,D3,E+,E-,E,RMS= -0.20290 -0.20288 -0.20292 -1035.86244685 -1035.86244684 -1035.86244674 0.225E-01 predicted gradient component= -0.1666307980E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2028785106 0.2246482679E-01 0.1542261797E-01 after 511 steps, step: 0.0014133363 D,D2,D3,E+,E-,E,RMS= -0.20293 -0.20292 -0.20293 -1035.86244685 -1035.86244684 -1035.86244674 0.364E-02 predicted gradient component= -0.1690068530E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029225325 0.3635933344E-02 0.2169395564E-01 after 512 steps, step: 0.0005083551 D,D2,D3,E+,E-,E,RMS= -0.20295 -0.20293 -0.20298 -1035.86244685 -1035.86244684 -1035.86244674 0.248E-02 predicted gradient component= -0.1674379746E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029253502 0.2482414575E-02 0.1388560177E-02 after 513 steps, step: 0.0000662737 D,D2,D3,E+,E-,E,RMS= -0.20294 -0.20293 -0.20296 -1035.86244685 -1035.86244684 -1035.86244674 0.268E-02 predicted gradient component= -0.1665625859E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029312679 0.2680637987E-02 0.2916090486E-02 after 514 steps, step: 0.0003843644 D,D2,D3,E+,E-,E,RMS= -0.20298 -0.20294 -0.20302 -1035.86244685 -1035.86244684 -1035.86244674 0.342E-02 predicted gradient component= -0.1672788130E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029358683 0.3419560102E-02 0.2266948744E-02 after 515 steps, step: 0.0002935554 D,D2,D3,E+,E-,E,RMS= -0.20296 -0.20294 -0.20298 -1035.86244685 -1035.86244684 -1035.86244674 0.303E-02 predicted gradient component= -0.1656644599E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029401603 0.3028940055E-02 0.2114860473E-02 after 516 steps, step: 0.0004409809 D,D2,D3,E+,E-,E,RMS= -0.20301 -0.20294 -0.20308 -1035.86244685 -1035.86244684 -1035.86244674 0.229E-02 predicted gradient component= -0.1683133632E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029426630 0.2292976924E-02 0.1233227224E-02 after 517 steps, step: 0.0000664275 D,D2,D3,E+,E-,E,RMS= -0.20297 -0.20295 -0.20300 -1035.86244685 -1035.86244684 -1035.86244674 0.238E-02 predicted gradient component= -0.1676539796E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029452882 0.2376207265E-02 0.1293570951E-02 after 518 steps, step: 0.0000765145 D,D2,D3,E+,E-,E,RMS= -0.20299 -0.20295 -0.20302 -1035.86244685 -1035.86244684 -1035.86244674 0.307E-02 predicted gradient component= -0.1689045348E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029495260 0.3066084213E-02 0.2088066752E-02 after 519 steps, step: 0.0002669234 D,D2,D3,E+,E-,E,RMS= -0.20295 -0.20295 -0.20296 -1035.86244685 -1035.86244684 -1035.86244674 0.736E-02 predicted gradient component= -0.1667785909E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029495727 0.7358020883E-02 0.2301757883E-04 after 520 steps, step: 0.0005425077 D,D2,D3,E+,E-,E,RMS= -0.20299 -0.20296 -0.20303 -1035.86244685 -1035.86244684 -1035.86244674 0.217E-02 predicted gradient component= -0.1691205398E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029557394 0.2173388970E-02 0.3038442261E-02 after 521 steps, step: 0.0000687516 D,D2,D3,E+,E-,E,RMS= -0.20298 -0.20296 -0.20301 -1035.86244685 -1035.86244684 -1035.86244674 0.169E-02 predicted gradient component= -0.1696662366E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029577606 0.1686176647E-02 0.9958651062E-03 after 522 steps, step: 0.0001013990 D,D2,D3,E+,E-,E,RMS= -0.20295 -0.20296 -0.20293 -1035.86244685 -1035.86244684 -1035.86244674 0.226E-02 predicted gradient component= -0.1685179996E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029605976 0.2257261112E-02 0.1397831038E-02 after 523 steps, step: 0.0002815084 D,D2,D3,E+,E-,E,RMS= -0.20296 -0.20296 -0.20296 -1035.86244685 -1035.86244684 -1035.86244674 0.504E-02 predicted gradient component= -0.1674038685E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029635940 0.5041395508E-02 0.1476306760E-02 after 524 steps, step: 0.0004451744 D,D2,D3,E+,E-,E,RMS= -0.20295 -0.20297 -0.20293 -1035.86244685 -1035.86244684 -1035.86244674 0.271E-02 predicted gradient component= -0.1675175554E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029677563 0.2705334215E-02 0.2050716755E-02 after 525 steps, step: 0.0003271558 D,D2,D3,E+,E-,E,RMS= -0.20302 -0.20297 -0.20308 -1035.86244685 -1035.86244684 -1035.86244674 0.204E-02 predicted gradient component= -0.1678131412E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029716036 0.2037296338E-02 0.1895528678E-02 after 526 steps, step: 0.0003528031 D,D2,D3,E+,E-,E,RMS= -0.20298 -0.20297 -0.20299 -1035.86244685 -1035.86244684 -1035.86244674 0.245E-02 predicted gradient component= -0.1668695404E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029745926 0.2445812072E-02 0.1472584400E-02 after 527 steps, step: 0.0003147049 D,D2,D3,E+,E-,E,RMS= -0.20298 -0.20298 -0.20298 -1035.86244685 -1035.86244684 -1035.86244674 0.569E-02 predicted gradient component= -0.1680177775E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029763026 0.5689609823E-02 0.8424755729E-03 after 528 steps, step: 0.0006282536 D,D2,D3,E+,E-,E,RMS= -0.20301 -0.20298 -0.20304 -1035.86244685 -1035.86244684 -1035.86244674 0.212E-02 predicted gradient component= -0.1659486770E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029804347 0.2115524294E-02 0.2035669965E-02 after 529 steps, step: 0.0000490861 D,D2,D3,E+,E-,E,RMS= -0.20298 -0.20298 -0.20297 -1035.86244685 -1035.86244684 -1035.86244674 0.179E-02 predicted gradient component= -0.1694388629E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029824736 0.1791459845E-02 0.1004498899E-02 after 530 steps, step: 0.0000595884 D,D2,D3,E+,E-,E,RMS= -0.20304 -0.20298 -0.20309 -1035.86244685 -1035.86244684 -1035.86244674 0.225E-02 predicted gradient component= -0.1687681106E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029849793 0.2252611967E-02 0.1234417420E-02 after 531 steps, step: 0.0001748280 D,D2,D3,E+,E-,E,RMS= -0.20300 -0.20299 -0.20301 -1035.86244685 -1035.86244684 -1035.86244674 0.562E-02 predicted gradient component= -0.1693479135E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029879951 0.5623884764E-02 0.1485727764E-02 after 532 steps, step: 0.0004377611 D,D2,D3,E+,E-,E,RMS= -0.20299 -0.20299 -0.20298 -1035.86244685 -1035.86244684 -1035.86244674 0.271E-02 predicted gradient component= -0.1687567419E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029924805 0.2705726254E-02 0.2209606784E-02 after 533 steps, step: 0.0002823239 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20300 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.198E-02 predicted gradient component= -0.1677449291E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029957679 0.1982457671E-02 0.1619477001E-02 after 534 steps, step: 0.0002922318 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20300 -0.20310 -1035.86244685 -1035.86244684 -1035.86244674 0.241E-02 predicted gradient component= -0.1667331162E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2029985963 0.2408854258E-02 0.1393269056E-02 after 535 steps, step: 0.0003216339 D,D2,D3,E+,E-,E,RMS= -0.20303 -0.20300 -0.20306 -1035.86244685 -1035.86244684 -1035.86244674 0.541E-02 predicted gradient component= -0.1671992322E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030022235 0.5412820954E-02 0.1786809058E-02 after 536 steps, step: 0.0006256144 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20301 -0.20310 -1035.86244685 -1035.86244684 -1035.86244674 0.265E-02 predicted gradient component= -0.1690182216E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030067553 0.2646224266E-02 0.2232339114E-02 after 537 steps, step: 0.0004090004 D,D2,D3,E+,E-,E,RMS= -0.20306 -0.20301 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.170E-02 predicted gradient component= -0.1697799235E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030093358 0.1697600326E-02 0.1271095893E-02 after 538 steps, step: 0.0002144468 D,D2,D3,E+,E-,E,RMS= -0.20304 -0.20301 -0.20308 -1035.86244685 -1035.86244684 -1035.86244674 0.204E-02 predicted gradient component= -0.1685862117E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030113188 0.2036951941E-02 0.9767998627E-03 after 539 steps, step: 0.0002127979 D,D2,D3,E+,E-,E,RMS= -0.20303 -0.20301 -0.20305 -1035.86244685 -1035.86244684 -1035.86244674 0.511E-02 predicted gradient component= -0.1689045348E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030132089 0.5111980278E-02 0.9310130358E-03 after 540 steps, step: 0.0003830692 D,D2,D3,E+,E-,E,RMS= -0.20302 -0.20302 -0.20302 -1035.86244685 -1035.86244684 -1035.86244674 0.248E-02 predicted gradient component= -0.1688249540E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030162524 0.2482332777E-02 0.1499157713E-02 after 541 steps, step: 0.0001561110 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20302 -0.20308 -1035.86244685 -1035.86244684 -1035.86244674 0.174E-02 predicted gradient component= -0.1666307980E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030189755 0.1735089796E-02 0.1341315588E-02 after 542 steps, step: 0.0002490032 D,D2,D3,E+,E-,E,RMS= -0.20304 -0.20302 -0.20306 -1035.86244685 -1035.86244684 -1035.86244674 0.211E-02 predicted gradient component= -0.1668468030E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030207209 0.2105367691E-02 0.8597040063E-03 after 543 steps, step: 0.0002085405 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20302 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.400E-02 predicted gradient component= -0.1679154593E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030247257 0.4003383449E-02 0.1972571559E-02 after 544 steps, step: 0.0005179657 D,D2,D3,E+,E-,E,RMS= -0.20304 -0.20303 -0.20305 -1035.86244685 -1035.86244684 -1035.86244674 0.307E-02 predicted gradient component= -0.1672219696E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030285251 0.3072258284E-02 0.1871349566E-02 after 545 steps, step: 0.0006288590 D,D2,D3,E+,E-,E,RMS= -0.20304 -0.20303 -0.20304 -1035.86244685 -1035.86244684 -1035.86244674 0.170E-02 predicted gradient component= -0.1686203177E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030309260 0.1704694604E-02 0.1182562826E-02 after 546 steps, step: 0.0001156584 D,D2,D3,E+,E-,E,RMS= -0.20302 -0.20303 -0.20302 -1035.86244685 -1035.86244684 -1035.86244674 0.173E-02 predicted gradient component= -0.1698367669E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030331122 0.1728633781E-02 0.1076737746E-02 after 547 steps, step: 0.0001450867 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20304 -0.20314 -1035.86244685 -1035.86244684 -1035.86244674 0.194E-02 predicted gradient component= -0.1695525498E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030355188 0.1943119719E-02 0.1185299085E-02 after 548 steps, step: 0.0002814405 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20304 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.400E-02 predicted gradient component= -0.1679723027E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030366503 0.4003916240E-02 0.5573027088E-03 after 549 steps, step: 0.0005335784 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20304 -0.20306 -1035.86244685 -1035.86244684 -1035.86244674 0.144E-02 predicted gradient component= -0.1700755092E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030388496 0.1440899085E-02 0.1083194771E-02 after 550 steps, step: 0.0000402254 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20304 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.147E-02 predicted gradient component= -0.1671992322E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030396519 0.1469388664E-02 0.3951643861E-03 after 551 steps, step: 0.0000289812 D,D2,D3,E+,E-,E,RMS= -0.20307 -0.20304 -0.20309 -1035.86244685 -1035.86244684 -1035.86244674 0.199E-02 predicted gradient component= -0.1678927219E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030417998 0.1993966815E-02 0.1057836570E-02 after 552 steps, step: 0.0002083170 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20304 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.268E-02 predicted gradient component= -0.1678245098E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030449534 0.2679164726E-02 0.1553166806E-02 after 553 steps, step: 0.0004461448 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20305 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.471E-02 predicted gradient component= -0.1676539796E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030455235 0.4711015106E-02 0.2807581937E-03 after 554 steps, step: 0.0007797796 D,D2,D3,E+,E-,E,RMS= -0.20307 -0.20305 -0.20309 -1035.86244685 -1035.86244684 -1035.86244674 0.142E-02 predicted gradient component= -0.1679154593E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030486560 0.1424058790E-02 0.1542745702E-02 after 555 steps, step: 0.0001137041 D,D2,D3,E+,E-,E,RMS= -0.20306 -0.20305 -0.20308 -1035.86244685 -1035.86244684 -1035.86244674 0.138E-02 predicted gradient component= -0.1676880856E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030495806 0.1378056682E-02 0.4553643124E-03 after 556 steps, step: 0.0000450896 D,D2,D3,E+,E-,E,RMS= -0.20306 -0.20305 -0.20307 -1035.86244685 -1035.86244684 -1035.86244674 0.165E-02 predicted gradient component= -0.1690750651E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030515356 0.1654394133E-02 0.9628183291E-03 after 557 steps, step: 0.0002797895 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20305 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.561E-02 predicted gradient component= -0.1662556315E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030519728 0.5608614273E-02 0.2152759889E-03 after 558 steps, step: 0.0006147605 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20306 -0.20310 -1035.86244685 -1035.86244684 -1035.86244674 0.167E-02 predicted gradient component= -0.1677221917E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030551966 0.1666499571E-02 0.1587682908E-02 after 559 steps, step: 0.0001742339 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20306 -0.20316 -1035.86244685 -1035.86244684 -1035.86244674 0.117E-02 predicted gradient component= -0.1679040906E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030562141 0.1172576967E-02 0.5010776539E-03 after 560 steps, step: 0.0001436979 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20306 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.143E-02 predicted gradient component= -0.1688022166E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030574749 0.1427052851E-02 0.6209288004E-03 after 561 steps, step: 0.0003159111 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20306 -0.20305 -1035.86244685 -1035.86244684 -1035.86244674 0.299E-02 predicted gradient component= -0.1700868779E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030589458 0.2985204693E-02 0.7243466330E-03 after 562 steps, step: 0.0004249963 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20306 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.149E-02 predicted gradient component= -0.1672560757E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030606623 0.1487017767E-02 0.8452967660E-03 after 563 steps, step: 0.0003700258 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20306 -0.20316 -1035.86244685 -1035.86244684 -1035.86244674 0.126E-02 predicted gradient component= -0.1682906259E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030618244 0.1260950464E-02 0.5723002485E-03 after 564 steps, step: 0.0001762620 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20306 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.178E-02 predicted gradient component= -0.1663465810E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030633893 0.1784142465E-02 0.7706446579E-03 after 565 steps, step: 0.0002675875 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20306 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.338E-02 predicted gradient component= -0.1672333383E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030649860 0.3377848959E-02 0.7863215157E-03 after 566 steps, step: 0.0004457377 D,D2,D3,E+,E-,E,RMS= -0.20307 -0.20307 -0.20307 -1035.86244685 -1035.86244684 -1035.86244674 0.184E-02 predicted gradient component= -0.1672788130E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030669285 0.1836868363E-02 0.9565917081E-03 after 567 steps, step: 0.0001813112 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20307 -0.20316 -1035.86244685 -1035.86244684 -1035.86244674 0.136E-02 predicted gradient component= -0.1671196515E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030684755 0.1364759032E-02 0.7617883844E-03 after 568 steps, step: 0.0001803946 D,D2,D3,E+,E-,E,RMS= -0.20306 -0.20307 -0.20305 -1035.86244685 -1035.86244684 -1035.86244674 0.167E-02 predicted gradient component= -0.1669832272E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030695125 0.1673140892E-02 0.5106548876E-03 after 569 steps, step: 0.0001517018 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20307 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.239E-02 predicted gradient component= -0.1666762728E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030711700 0.2389350659E-02 0.8162346782E-03 after 570 steps, step: 0.0003582641 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20307 -0.20321 -1035.86244685 -1035.86244684 -1035.86244674 0.157E-02 predicted gradient component= -0.1668581717E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030728538 0.1569658202E-02 0.8291288377E-03 after 571 steps, step: 0.0001873087 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20307 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.149E-02 predicted gradient component= -0.1681883077E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030746288 0.1491296628E-02 0.8740900423E-03 after 572 steps, step: 0.0002554730 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20308 -0.20309 -1035.86244685 -1035.86244684 -1035.86244674 0.227E-02 predicted gradient component= -0.1667558536E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030757232 0.2270151225E-02 0.5389156569E-03 after 573 steps, step: 0.0002198962 D,D2,D3,E+,E-,E,RMS= -0.20310 -0.20308 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.128E-02 predicted gradient component= -0.1667331162E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030769434 0.1275719957E-02 0.6008318036E-03 after 574 steps, step: 0.0001533392 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20308 -0.20319 -1035.86244685 -1035.86244684 -1035.86244674 0.114E-02 predicted gradient component= -0.1680064088E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030779728 0.1135040030E-02 0.5069326470E-03 after 575 steps, step: 0.0001459067 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20308 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.160E-02 predicted gradient component= -0.1664147931E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030785851 0.1595444950E-02 0.3014687885E-03 after 576 steps, step: 0.0001098740 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20308 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.117E-02 predicted gradient component= -0.1674720806E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030793508 0.1172688748E-02 0.3770734333E-03 after 577 steps, step: 0.0000780003 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20308 -0.20314 -1035.86244685 -1035.86244684 -1035.86244674 0.133E-02 predicted gradient component= -0.1677904038E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030804343 0.1327823668E-02 0.5335491774E-03 after 578 steps, step: 0.0001410618 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20308 -0.20322 -1035.86244685 -1035.86244684 -1035.86244674 0.206E-02 predicted gradient component= -0.1689841156E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030810449 0.2059949326E-02 0.3006558467E-03 after 579 steps, step: 0.0001315382 D,D2,D3,E+,E-,E,RMS= -0.20307 -0.20308 -0.20306 -1035.86244685 -1035.86244684 -1035.86244674 0.117E-02 predicted gradient component= -0.1682906259E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030817745 0.1172155489E-02 0.3592539465E-03 after 580 steps, step: 0.0000223471 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20308 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.111E-02 predicted gradient component= -0.1672106009E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030825070 0.1105097196E-02 0.3607017670E-03 after 581 steps, step: 0.0000413696 D,D2,D3,E+,E-,E,RMS= -0.20307 -0.20308 -0.20305 -1035.86244685 -1035.86244684 -1035.86244674 0.122E-02 predicted gradient component= -0.1662215254E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030832465 0.1218483451E-02 0.3641097312E-03 after 582 steps, step: 0.0000726471 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20308 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.426E-02 predicted gradient component= -0.1689727469E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030835205 0.4257421644E-02 0.1349586165E-03 after 583 steps, step: 0.0002579506 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20309 -0.20319 -1035.86244685 -1035.86244684 -1035.86244674 0.130E-02 predicted gradient component= -0.1676767170E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030854753 0.1301467530E-02 0.9625281973E-03 after 584 steps, step: 0.0000621993 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20309 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.999E-03 predicted gradient component= -0.1676198735E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030862383 0.9987338282E-03 0.3756941871E-03 after 585 steps, step: 0.0000703754 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20309 -0.20314 -1035.86244685 -1035.86244684 -1035.86244674 0.130E-02 predicted gradient component= -0.1677449291E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030872891 0.1302610961E-02 0.5174089107E-03 after 586 steps, step: 0.0001797344 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20309 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.295E-02 predicted gradient component= -0.1674607120E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030881585 0.2952192557E-02 0.4281011854E-03 after 587 steps, step: 0.0002522889 D,D2,D3,E+,E-,E,RMS= -0.20310 -0.20309 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.138E-02 predicted gradient component= -0.1668922778E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030894154 0.1376073960E-02 0.6189095759E-03 after 588 steps, step: 0.0001528009 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20309 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.980E-03 predicted gradient component= -0.1671764949E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030902333 0.9798979757E-03 0.4027168924E-03 after 589 steps, step: 0.0001164676 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20309 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.110E-02 predicted gradient component= -0.1673129191E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030908503 0.1104840948E-02 0.3038088802E-03 after 590 steps, step: 0.0001055348 D,D2,D3,E+,E-,E,RMS= -0.20310 -0.20309 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.302E-02 predicted gradient component= -0.1691432772E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030914496 0.3020528602E-02 0.2950746922E-03 after 591 steps, step: 0.0002444042 D,D2,D3,E+,E-,E,RMS= -0.20305 -0.20309 -0.20301 -1035.86244685 -1035.86244684 -1035.86244674 0.112E-02 predicted gradient component= -0.1657326720E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030925366 0.1120971008E-02 0.5352224326E-03 after 592 steps, step: 0.0000967217 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20309 -0.20321 -1035.86244685 -1035.86244684 -1035.86244674 0.765E-03 predicted gradient component= -0.1672901817E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030929548 0.7648797181E-03 0.2059284254E-03 after 593 steps, step: 0.0000365024 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20309 -0.20322 -1035.86244685 -1035.86244684 -1035.86244674 0.931E-03 predicted gradient component= -0.1665512173E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030933740 0.9312772570E-03 0.2064140499E-03 after 594 steps, step: 0.0000668808 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20309 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.181E-02 predicted gradient component= -0.1683019946E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030940217 0.1811723756E-02 0.3189060594E-03 after 595 steps, step: 0.0001266598 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20309 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.121E-02 predicted gradient component= -0.1706780495E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030947960 0.1208037033E-02 0.3812359011E-03 after 596 steps, step: 0.0001375341 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20310 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.854E-03 predicted gradient component= -0.1683702067E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030955344 0.8538563888E-03 0.3635608863E-03 after 597 steps, step: 0.0001460420 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20310 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.113E-02 predicted gradient component= -0.1672901817E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030960833 0.1130144601E-02 0.2703016552E-03 after 598 steps, step: 0.0001515690 D,D2,D3,E+,E-,E,RMS= -0.20307 -0.20310 -0.20305 -1035.86244685 -1035.86244684 -1035.86244674 0.957E-03 predicted gradient component= -0.1686089490E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030966258 0.9569062948E-03 0.2671014414E-03 after 599 steps, step: 0.0000903198 D,D2,D3,E+,E-,E,RMS= -0.20309 -0.20310 -0.20308 -1035.86244685 -1035.86244684 -1035.86244674 0.844E-03 predicted gradient component= -0.1691432772E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030971324 0.8444305569E-03 0.2494205932E-03 after 600 steps, step: 0.0000684424 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20310 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.224E-02 predicted gradient component= -0.1653006620E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030974782 0.2236895996E-02 0.1703011278E-03 after 601 steps, step: 0.0001700778 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20310 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.824E-03 predicted gradient component= -0.1667672223E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030981313 0.8240816855E-03 0.3215640396E-03 after 602 steps, step: 0.0000311821 D,D2,D3,E+,E-,E,RMS= -0.20308 -0.20310 -0.20307 -1035.86244685 -1035.86244684 -1035.86244674 0.737E-03 predicted gradient component= -0.1666307980E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030984242 0.7368204693E-03 0.1441981282E-03 after 603 steps, step: 0.0000175671 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20310 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.879E-03 predicted gradient component= -0.1660282578E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030989916 0.8792035695E-03 0.2793676276E-03 after 604 steps, step: 0.0000953940 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20310 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.255E-02 predicted gradient component= -0.1670741767E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030990601 0.2552111063E-02 0.3374838840E-04 after 605 steps, step: 0.0001495166 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20310 -0.20316 -1035.86244685 -1035.86244684 -1035.86244674 0.921E-03 predicted gradient component= -0.1667558536E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2030997623 0.9214556777E-03 0.3457309248E-03 after 606 steps, step: 0.0000272142 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20310 -0.20314 -1035.86244685 -1035.86244684 -1035.86244674 0.647E-03 predicted gradient component= -0.1692342266E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031001388 0.6465426900E-03 0.1853476400E-03 after 607 steps, step: 0.0000601405 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20310 -0.20315 -1035.86244685 -1035.86244684 -1035.86244674 0.939E-03 predicted gradient component= -0.1668240657E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031006100 0.9385034871E-03 0.2320280297E-03 after 608 steps, step: 0.0001309601 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20310 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.113E-02 predicted gradient component= -0.1656985660E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031012411 0.1131804085E-02 0.3107528839E-03 after 609 steps, step: 0.0001645888 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20310 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.268E-02 predicted gradient component= -0.1685748430E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031015680 0.2678753347E-02 0.1609305351E-03 after 610 steps, step: 0.0004373735 D,D2,D3,E+,E-,E,RMS= -0.20310 -0.20310 -0.20310 -1035.86244685 -1035.86244684 -1035.86244674 0.892E-03 predicted gradient component= -0.1665853233E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031025700 0.8916588990E-03 0.4933625093E-03 after 611 steps, step: 0.0000316266 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20310 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.909E-03 predicted gradient component= -0.1685975803E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031029285 0.9086482397E-03 0.1764967065E-03 after 612 steps, step: 0.0000208511 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20310 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.109E-02 predicted gradient component= -0.1665171112E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031037099 0.1085273904E-02 0.3847401706E-03 after 613 steps, step: 0.0001244085 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20310 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.357E-02 predicted gradient component= -0.1681087269E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031038143 0.3566346211E-02 0.5138071505E-04 after 614 steps, step: 0.0003557295 D,D2,D3,E+,E-,E,RMS= -0.20318 -0.20311 -0.20326 -1035.86244685 -1035.86244684 -1035.86244674 0.109E-02 predicted gradient component= -0.1656985660E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031051284 0.1091439431E-02 0.6470008507E-03 after 615 steps, step: 0.0000673744 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20311 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.734E-03 predicted gradient component= -0.1663693183E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031055359 0.7340075812E-03 0.2006236738E-03 after 616 steps, step: 0.0001001887 D,D2,D3,E+,E-,E,RMS= -0.20316 -0.20311 -0.20322 -1035.86244685 -1035.86244684 -1035.86244674 0.900E-03 predicted gradient component= -0.1665625859E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031060148 0.9003214590E-03 0.2357974527E-03 after 617 steps, step: 0.0002119825 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20311 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.174E-02 predicted gradient component= -0.1676994543E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031066131 0.1743922334E-02 0.2946102788E-03 after 618 steps, step: 0.0002697300 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20311 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.101E-02 predicted gradient component= -0.1660851012E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031073793 0.1014398111E-02 0.3772040682E-03 after 619 steps, step: 0.0002990765 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20311 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.803E-03 predicted gradient component= -0.1674607120E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031080736 0.8027119881E-03 0.3418513483E-03 after 620 steps, step: 0.0002128518 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20311 -0.20316 -1035.86244685 -1035.86244684 -1035.86244674 0.156E-02 predicted gradient component= -0.1672333383E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031087174 0.1560314030E-02 0.3169592830E-03 after 621 steps, step: 0.0002779198 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20311 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.111E-02 predicted gradient component= -0.1681087269E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031093559 0.1113767212E-02 0.3143872301E-03 after 622 steps, step: 0.0001343406 D,D2,D3,E+,E-,E,RMS= -0.20310 -0.20311 -0.20309 -1035.86244685 -1035.86244684 -1035.86244674 0.945E-03 predicted gradient component= -0.1671082828E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031098439 0.9449684092E-03 0.2402388368E-03 after 623 steps, step: 0.0000308890 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20311 -0.20317 -1035.86244685 -1035.86244684 -1035.86244674 0.172E-02 predicted gradient component= -0.1660851012E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031106066 0.1723706068E-02 0.3755402784E-03 after 624 steps, step: 0.0001153189 D,D2,D3,E+,E-,E,RMS= -0.20316 -0.20311 -0.20321 -1035.86244685 -1035.86244684 -1035.86244674 0.147E-02 predicted gradient component= -0.1671537575E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031112113 0.1474046317E-02 0.2977084312E-03 after 625 steps, step: 0.0001180319 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20311 -0.20317 -1035.86244685 -1035.86244684 -1035.86244674 0.937E-03 predicted gradient component= -0.1685179996E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031116144 0.9365214446E-03 0.1984458951E-03 after 626 steps, step: 0.0000278410 D,D2,D3,E+,E-,E,RMS= -0.20316 -0.20311 -0.20321 -1035.86244685 -1035.86244684 -1035.86244674 0.718E-03 predicted gradient component= -0.1680064088E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031122917 0.7184757957E-03 0.3334665064E-03 after 627 steps, step: 0.0001398239 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20311 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.120E-02 predicted gradient component= -0.1651301318E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031126187 0.1203989232E-02 0.1610137676E-03 after 628 steps, step: 0.0001114546 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20311 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.101E-02 predicted gradient component= -0.1686771611E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031130829 0.1007130723E-02 0.2285374338E-03 after 629 steps, step: 0.0001187998 D,D2,D3,E+,E-,E,RMS= -0.20318 -0.20311 -0.20324 -1035.86244685 -1035.86244684 -1035.86244674 0.218E-02 predicted gradient component= -0.1665739546E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031136511 0.2184137514E-02 0.2797166845E-03 after 630 steps, step: 0.0002962358 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20311 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.852E-03 predicted gradient component= -0.1675971362E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031141866 0.8519186749E-03 0.2636493713E-03 after 631 steps, step: 0.0001196350 D,D2,D3,E+,E-,E,RMS= -0.20311 -0.20311 -0.20311 -1035.86244685 -1035.86244684 -1035.86244674 0.513E-03 predicted gradient component= -0.1672901817E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031143686 0.5130299178E-03 0.8962981135E-04 after 632 steps, step: 0.0000663306 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20311 -0.20314 -1035.86244685 -1035.86244684 -1035.86244674 0.567E-03 predicted gradient component= -0.1664602678E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031145933 0.5665717154E-03 0.1106361937E-03 after 633 steps, step: 0.0000401363 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20311 -0.20313 -1035.86244685 -1035.86244684 -1035.86244674 0.961E-03 predicted gradient component= -0.1680973583E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031148378 0.9610798809E-03 0.1203771093E-03 after 634 steps, step: 0.0000443100 D,D2,D3,E+,E-,E,RMS= -0.20314 -0.20312 -0.20316 -1035.86244685 -1035.86244684 -1035.86244674 0.621E-03 predicted gradient component= -0.1677904038E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031151256 0.6213791098E-03 0.1416864314E-03 after 635 steps, step: 0.0000685096 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20312 -0.20319 -1035.86244685 -1035.86244684 -1035.86244674 0.573E-03 predicted gradient component= -0.1685179996E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031154413 0.5729503135E-03 0.1553919919E-03 after 636 steps, step: 0.0001457731 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20312 -0.20318 -1035.86244685 -1035.86244684 -1035.86244674 0.121E-02 predicted gradient component= -0.1677562977E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031155853 0.1210879889E-02 0.7092813348E-04 after 637 steps, step: 0.0001518190 D,D2,D3,E+,E-,E,RMS= -0.20310 -0.20312 -0.20309 -1035.86244685 -1035.86244684 -1035.86244674 0.547E-03 predicted gradient component= -0.1687567419E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031158258 0.5471879849E-03 0.1183757329E-03 after 638 steps, step: 0.0000321070 D,D2,D3,E+,E-,E,RMS= -0.20317 -0.20312 -0.20322 -1035.86244685 -1035.86244684 -1035.86244674 0.515E-03 predicted gradient component= -0.1667331162E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031160471 0.5150693101E-03 0.1089481892E-03 after 639 steps, step: 0.0000369948 D,D2,D3,E+,E-,E,RMS= -0.20312 -0.20312 -0.20312 -1035.86244685 -1035.86244684 -1035.86244674 0.757E-03 predicted gradient component= -0.1685862117E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031162898 0.7570426385E-03 0.1195285381E-03 after 640 steps, step: 0.0000599531 D,D2,D3,E+,E-,E,RMS= -0.20316 -0.20312 -0.20320 -1035.86244685 -1035.86244684 -1035.86244674 0.195E-02 predicted gradient component= -0.1662442628E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031163717 0.1947826163E-02 0.4029419072E-04 after 641 steps, step: 0.0001364570 D,D2,D3,E+,E-,E,RMS= -0.20313 -0.20312 -0.20314 -1035.86244685 -1035.86244684 -1035.86244674 0.750E-03 predicted gradient component= -0.1624130164E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031167455 0.7496189163E-03 0.1840251955E-03 after 642 steps, step: 0.0000094632 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20312 -0.20319 -1035.86244685 -1035.86244684 -1035.86244674 0.518E-03 predicted gradient component= -0.1674607120E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031169691 0.5181456230E-03 0.1101029777E-03 after 643 steps, step: 0.0000330090 D,D2,D3,E+,E-,E,RMS= -0.20318 -0.20312 -0.20325 -1035.86244685 -1035.86244684 -1035.86244674 0.759E-03 predicted gradient component= -0.1673015504E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031172320 0.7591384758E-03 0.1294213179E-03 after 644 steps, step: 0.0000742533 D,D2,D3,E+,E-,E,RMS= -0.20317 -0.20312 -0.20322 -1035.86244685 -1035.86244684 -1035.86244674 0.800E-03 predicted gradient component= -0.1657213033E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031175643 0.8003936812E-03 0.1636321965E-03 after 645 steps, step: 0.0001191462 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20312 -0.20317 -1035.86244685 -1035.86244684 -1035.86244674 0.264E-02 predicted gradient component= -0.1674948180E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031174197 0.2644212727E-02 0.7121766201E-04 after 646 steps, step: 0.0003106325 D,D2,D3,E+,E-,E,RMS= -0.20315 -0.20312 -0.20317 -1035.86244685 -1035.86244684 -1035.86244674 0.679E-03 predicted gradient component= -0.1681542017E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031182643 0.6789643863E-03 0.4158365984E-03 after 647 steps, step: 0.0000172634 D,D2,D3,E+,E-,E,RMS= -0.20318 -0.20312 -0.20324 -1035.86244685 -1035.86244684 -1035.86244674 0.433E-03 predicted gradient component= -0.1672674443E-05 xmylbfgs> Eigenvalue, RMS, % change= -0.2031184583 0.4330194878E-03 0.9550492805E-04 after 648 steps, step: 0.0000204059 xmylbfgs> Smallest eigenvalue converged in 648 steps. Eigenvalue= -0.2031185 RMS force= 0.0004330 % change= 0.95505E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001792517 beig> Overlap with previous vector= 6.0564861 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.170758E-05 -0.203118E+00 -0.840684E-05 0.110000E+00 0.368905E-04 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1035.862447 0.9643203076E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0004176776 mylbfgs> Final energy is -1035.8624467446593 bfgsts> RMS grad= 0.0000010 subspace grad= 0.0000010 unscaled EF step length= 0.0000084 Converged to TS (number of iterations): 1 DNEB run yielded 1 true transition state(s) time= 55.23 Energies: -1035.8624467446593 >>>>> Path run for ts 5 ... bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> projections of step onto directions of minima 1 and 2 are: -0.5936640937 0.4941355139 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.203118E+00 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1035.86244674466 -1035.35870003521 -1032.31165951623 0.503746709449842 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.80044307191 -1035.35870003636 0.620036727450497E-01 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.85833349178 -1035.80044307208 0.411325287927866E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86380226547 -1035.85833349177 -0.135552080746493E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86340474712 -1035.86380226548 -0.135552082133472E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86380226546 -1035.86304565435 -0.135552080428170E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86380008200 -1035.86380226547 -0.135552081565038E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86380226548 -1035.86364720945 -0.135552082087997E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383328689 -1035.86380226549 -0.138654222928380E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383162764 -1035.86383328690 -0.138654223860613E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383328689 -1035.86382663328 -0.138654223451340E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383440144 -1035.86383328690 -0.138765677638730E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383399471 -1035.86383440144 -0.138765677615993E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383440144 -1035.86383423791 -0.138765678252639E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383434319 -1035.86383440144 -0.138765677911579E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86383440144 -1035.86383437680 -0.138765677979791E-02 path> golden section + pushoff, energy, delta, step: -1035.86383440144 -0.138765677979791E-02 0.167810444040018 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1035.863834 0.4016559640E-01 after 0 steps energy increase: -1035.86383439965 to -1027.48079052154 decreasing step to 0.10000000E-01 energy increase: -1035.86383439965 to -1035.79298331047 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1035.864448 0.3127840695E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1035.864768 0.1670097123E-01 after 2 steps, step: 0.40972E-03 mylbfgs> Energy and RMS force= -1035.865008 0.7515172305E-02 after 3 steps, step: 0.80585E-03 mylbfgs> Energy and RMS force= -1035.865055 0.6852589325E-02 after 4 steps, step: 0.34172E-03 mylbfgs> Energy and RMS force= -1035.865085 0.4797593836E-02 after 5 steps, step: 0.37402E-03 mylbfgs> Energy and RMS force= -1035.865099 0.2829455905E-02 after 6 steps, step: 0.13724E-03 mylbfgs> Energy and RMS force= -1035.865110 0.1979894920E-02 after 7 steps, step: 0.21213E-03 mylbfgs> Energy and RMS force= -1035.865115 0.2626194982E-02 after 8 steps, step: 0.17606E-03 mylbfgs> Energy and RMS force= -1035.865119 0.1693290396E-02 after 9 steps, step: 0.17049E-03 mylbfgs> Energy and RMS force= -1035.865121 0.1493937809E-02 after 10 steps, step: 0.77769E-04 mylbfgs> Energy and RMS force= -1035.865127 0.2174026531E-02 after 11 steps, step: 0.27365E-03 mylbfgs> Energy and RMS force= -1035.865131 0.3664681965E-02 after 12 steps, step: 0.32774E-03 mylbfgs> Energy and RMS force= -1035.865137 0.2914946834E-02 after 13 steps, step: 0.20415E-03 mylbfgs> Energy and RMS force= -1035.865159 0.3599462763E-02 after 14 steps, step: 0.11710E-02 mylbfgs> Energy and RMS force= -1035.865171 0.6062707956E-02 after 15 steps, step: 0.99926E-03 mylbfgs> Energy and RMS force= -1035.865189 0.4606028730E-02 after 16 steps, step: 0.93099E-03 mylbfgs> Energy and RMS force= -1035.865219 0.4139685972E-02 after 17 steps, step: 0.19294E-02 mylbfgs> Energy and RMS force= -1035.865241 0.6517136588E-02 after 18 steps, step: 0.17823E-02 mylbfgs> Energy and RMS force= -1035.865267 0.5614532770E-02 after 19 steps, step: 0.11780E-02 mylbfgs> Energy and RMS force= -1035.865337 0.6804055760E-02 after 20 steps, step: 0.37655E-02 mylbfgs> Energy and RMS force= -1035.865405 0.1382555560E-01 after 21 steps, step: 0.56832E-02 mylbfgs> Energy and RMS force= -1035.865510 0.1156360409E-01 after 22 steps, step: 0.49614E-02 mylbfgs> Energy and RMS force= -1035.865800 0.1326099667E-01 after 23 steps, step: 0.16866E-01 mylbfgs> Energy and RMS force= -1035.866082 0.2144273439E-01 after 24 steps, step: 0.20067E-01 mylbfgs> Energy and RMS force= -1035.866499 0.2253816706E-01 after 25 steps, step: 0.32609E-01 mylbfgs> Energy and RMS force= -1035.867072 0.2416623261E-01 after 26 steps, step: 0.33900E-01 mylbfgs> Energy and RMS force= -1035.868172 0.3191884653E-01 after 27 steps, step: 0.57909E-01 mylbfgs> Energy and RMS force= -1035.869790 0.5665687807E-01 after 28 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.872362 0.5352278803E-01 after 29 steps, step: 0.70732E-01 mylbfgs> Energy and RMS force= -1035.874301 0.6856450864E-01 after 30 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.874597 0.1216390188 after 31 steps, step: 0.49097E-01 mylbfgs> Energy and RMS force= -1035.879155 0.8499160754E-01 after 32 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.881764 0.4937966830E-01 after 33 steps, step: 0.76653E-01 mylbfgs> Energy and RMS force= -1035.884813 0.4462709757E-01 after 34 steps, step: 0.67667E-01 mylbfgs> Energy and RMS force= -1035.888251 0.6826105577E-01 after 35 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.894504 0.8124272789E-01 after 36 steps, step: 0.72587E-01 mylbfgs> Energy and RMS force= -1035.898766 0.9774613529E-01 after 37 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.901910 0.4826378912E-01 after 38 steps, step: 0.73474E-02 mylbfgs> Energy and RMS force= -1035.903274 0.8645068648E-01 after 39 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.906115 0.4451330905E-01 after 40 steps, step: 0.20452E-01 mylbfgs> Energy and RMS force= -1035.908468 0.4046841292E-01 after 41 steps, step: 0.17303E-01 mylbfgs> Energy and RMS force= -1035.914419 0.6702823607E-01 after 42 steps, step: 0.99265E-01 mylbfgs> Energy and RMS force= -1035.916513 0.1364385598 after 43 steps, step: 0.67823E-01 mylbfgs> Energy and RMS force= -1035.920882 0.5477730030E-01 after 44 steps, step: 0.37969E-01 mylbfgs> Energy and RMS force= -1035.922769 0.4073301805E-01 after 45 steps, step: 0.42337E-02 mylbfgs> Energy and RMS force= -1035.923778 0.6515983440E-01 after 46 steps, step: 0.88204E-01 mylbfgs> Energy and RMS force= -1035.926233 0.4948359782E-01 after 47 steps, step: 0.17047E-01 mylbfgs> Energy and RMS force= -1035.927584 0.2603550700E-01 after 48 steps, step: 0.31158E-02 mylbfgs> Energy and RMS force= -1035.928473 0.2603046483E-01 after 49 steps, step: 0.25319E-01 mylbfgs> Energy and RMS force= -1035.929844 0.3174045077E-01 after 50 steps, step: 0.45276E-01 energy increase: -1035.92984379019 to -1035.92926681705 decreasing step to 0.30699937E-02 mylbfgs> Energy and RMS force= -1035.930133 0.2542101602E-01 after 51 steps, step: 0.30700E-02 mylbfgs> Energy and RMS force= -1035.931250 0.1961800387E-01 after 52 steps, step: 0.10526E-01 mylbfgs> Energy and RMS force= -1035.931833 0.2329539839E-01 after 53 steps, step: 0.71585E-02 mylbfgs> Energy and RMS force= -1035.932463 0.2747890349E-01 after 54 steps, step: 0.45127E-02 mylbfgs> Energy and RMS force= -1035.932987 0.1960392476E-01 after 55 steps, step: 0.31455E-02 mylbfgs> Energy and RMS force= -1035.933594 0.2263840641E-01 after 56 steps, step: 0.42517E-02 mylbfgs> Energy and RMS force= -1035.934450 0.2570741308E-01 after 57 steps, step: 0.98752E-02 energy increase: -1035.93445021938 to -1035.93358881907 decreasing step to 0.17988096E-02 mylbfgs> Energy and RMS force= -1035.934628 0.2336382966E-01 after 58 steps, step: 0.17988E-02 mylbfgs> Energy and RMS force= -1035.935398 0.1850016261E-01 after 59 steps, step: 0.17775E-01 mylbfgs> Energy and RMS force= -1035.935908 0.2288338858E-01 after 60 steps, step: 0.91876E-02 mylbfgs> Energy and RMS force= -1035.936517 0.1979436792E-01 after 61 steps, step: 0.11982E-01 mylbfgs> Energy and RMS force= -1035.936851 0.1657166018E-01 after 62 steps, step: 0.18514E-02 mylbfgs> Energy and RMS force= -1035.937194 0.1482514416E-01 after 63 steps, step: 0.32873E-02 mylbfgs> Energy and RMS force= -1035.937529 0.1919455313E-01 after 64 steps, step: 0.32540E-02 mylbfgs> Energy and RMS force= -1035.937914 0.1808236180E-01 after 65 steps, step: 0.60201E-02 mylbfgs> Energy and RMS force= -1035.938351 0.2200504566E-01 after 66 steps, step: 0.84801E-02 mylbfgs> Energy and RMS force= -1035.938782 0.1981891187E-01 after 67 steps, step: 0.46269E-02 mylbfgs> Energy and RMS force= -1035.939338 0.1947966406E-01 after 68 steps, step: 0.80876E-02 mylbfgs> Energy and RMS force= -1035.939928 0.3623462148E-01 after 69 steps, step: 0.10601E-01 mylbfgs> Energy and RMS force= -1035.940576 0.2185326249E-01 after 70 steps, step: 0.52732E-02 mylbfgs> Energy and RMS force= -1035.941105 0.2039587169E-01 after 71 steps, step: 0.51875E-02 mylbfgs> Energy and RMS force= -1035.941932 0.2932462136E-01 after 72 steps, step: 0.10686E-01 mylbfgs> Energy and RMS force= -1035.942476 0.4889454927E-01 after 73 steps, step: 0.14494E-01 mylbfgs> Energy and RMS force= -1035.943253 0.2511270217E-01 after 74 steps, step: 0.81371E-02 mylbfgs> Energy and RMS force= -1035.943972 0.1923995168E-01 after 75 steps, step: 0.85318E-02 mylbfgs> Energy and RMS force= -1035.944425 0.2149936042E-01 after 76 steps, step: 0.66889E-02 mylbfgs> Energy and RMS force= -1035.945389 0.3399333191E-01 after 77 steps, step: 0.13774E-01 mylbfgs> Energy and RMS force= -1035.946061 0.4127170891E-01 after 78 steps, step: 0.21197E-01 mylbfgs> Energy and RMS force= -1035.946843 0.1989271997E-01 after 79 steps, step: 0.26831E-02 mylbfgs> Energy and RMS force= -1035.947434 0.2116250622E-01 after 80 steps, step: 0.34047E-02 mylbfgs> Energy and RMS force= -1035.948064 0.2603162896E-01 after 81 steps, step: 0.12708E-01 mylbfgs> Energy and RMS force= -1035.948322 0.6778466627E-01 after 82 steps, step: 0.35560E-01 mylbfgs> Energy and RMS force= -1035.949546 0.2080191460E-01 after 83 steps, step: 0.36279E-02 mylbfgs> Energy and RMS force= -1035.949958 0.1806502771E-01 after 84 steps, step: 0.58763E-02 mylbfgs> Energy and RMS force= -1035.950630 0.2412338082E-01 after 85 steps, step: 0.11045E-01 mylbfgs> Energy and RMS force= -1035.951765 0.3124365396E-01 after 86 steps, step: 0.23047E-01 mylbfgs> Energy and RMS force= -1035.952399 0.7644830076E-01 after 87 steps, step: 0.49181E-01 mylbfgs> Energy and RMS force= -1035.954227 0.2769315053E-01 after 88 steps, step: 0.66276E-02 mylbfgs> Energy and RMS force= -1035.955001 0.2490619838E-01 after 89 steps, step: 0.72508E-02 mylbfgs> Energy and RMS force= -1035.956134 0.3235347538E-01 after 90 steps, step: 0.18818E-01 mylbfgs> Energy and RMS force= -1035.957334 0.6492971058E-01 after 91 steps, step: 0.45878E-01 mylbfgs> Energy and RMS force= -1035.958990 0.3610182165E-01 after 92 steps, step: 0.31249E-01 mylbfgs> Energy and RMS force= -1035.960713 0.2861031694E-01 after 93 steps, step: 0.38863E-01 mylbfgs> Energy and RMS force= -1035.961969 0.3437257175E-01 after 94 steps, step: 0.44739E-01 mylbfgs> Energy and RMS force= -1035.963044 0.7280589705E-01 after 95 steps, step: 0.54328E-01 mylbfgs> Energy and RMS force= -1035.964659 0.3045018835E-01 after 96 steps, step: 0.98265E-02 mylbfgs> Energy and RMS force= -1035.965554 0.2784852604E-01 after 97 steps, step: 0.18493E-01 mylbfgs> Energy and RMS force= -1035.966651 0.3362848525E-01 after 98 steps, step: 0.62936E-02 mylbfgs> Energy and RMS force= -1035.968465 0.4910588934E-01 after 99 steps, step: 0.43741E-01 mylbfgs> Energy and RMS force= -1035.970375 0.4767131055E-01 after 100 steps, step: 0.69279E-01 mylbfgs> Energy and RMS force= -1035.971789 0.3211452793E-01 after 101 steps, step: 0.20869E-01 mylbfgs> Energy and RMS force= -1035.973096 0.3254738578E-01 after 102 steps, step: 0.29586E-01 mylbfgs> Energy and RMS force= -1035.974628 0.3874987572E-01 after 103 steps, step: 0.37497E-01 mylbfgs> Energy and RMS force= -1035.976176 0.7020104740E-01 after 104 steps, step: 0.80997E-01 mylbfgs> Energy and RMS force= -1035.978145 0.3093255590E-01 after 105 steps, step: 0.90054E-02 mylbfgs> Energy and RMS force= -1035.979207 0.3038364059E-01 after 106 steps, step: 0.13606E-01 mylbfgs> Energy and RMS force= -1035.980712 0.3706385720E-01 after 107 steps, step: 0.21025E-01 mylbfgs> Energy and RMS force= -1035.981292 0.9670191175E-01 after 108 steps, step: 0.68850E-01 mylbfgs> Energy and RMS force= -1035.983542 0.3403077345E-01 after 109 steps, step: 0.16392E-01 mylbfgs> Energy and RMS force= -1035.984529 0.2773425511E-01 after 110 steps, step: 0.73705E-02 mylbfgs> Energy and RMS force= -1035.985789 0.3832459529E-01 after 111 steps, step: 0.46333E-01 mylbfgs> Energy and RMS force= -1035.987742 0.4154968620E-01 after 112 steps, step: 0.24697E-01 mylbfgs> Energy and RMS force= -1035.987982 0.1070402636 after 113 steps, step: 0.71786E-01 mylbfgs> Energy and RMS force= -1035.990947 0.3092783459E-01 after 114 steps, step: 0.14921E-01 mylbfgs> Energy and RMS force= -1035.991766 0.2696046487E-01 after 115 steps, step: 0.59695E-02 mylbfgs> Energy and RMS force= -1035.993458 0.3679841408E-01 after 116 steps, step: 0.32303E-01 mylbfgs> Energy and RMS force= -1035.995341 0.5920292732E-01 after 117 steps, step: 0.54528E-01 mylbfgs> Energy and RMS force= -1035.997134 0.3651678770E-01 after 118 steps, step: 0.52303E-01 mylbfgs> Energy and RMS force= -1035.998265 0.2545664573E-01 after 119 steps, step: 0.25109E-01 mylbfgs> Energy and RMS force= -1035.999737 0.3469783885E-01 after 120 steps, step: 0.19304E-01 mylbfgs> Energy and RMS force= -1036.000649 0.4799340259E-01 after 121 steps, step: 0.17906E-01 mylbfgs> Energy and RMS force= -1036.001689 0.3005836173E-01 after 122 steps, step: 0.17958E-01 mylbfgs> Energy and RMS force= -1036.002879 0.2636289800E-01 after 123 steps, step: 0.10948E-01 mylbfgs> Energy and RMS force= -1036.003614 0.3399518435E-01 after 124 steps, step: 0.15083E-01 mylbfgs> Energy and RMS force= -1036.004908 0.3290210725E-01 after 125 steps, step: 0.34294E-01 mylbfgs> Energy and RMS force= -1036.006255 0.6365195500E-01 after 126 steps, step: 0.39765E-01 mylbfgs> Energy and RMS force= -1036.007875 0.2679087492E-01 after 127 steps, step: 0.16086E-01 mylbfgs> Energy and RMS force= -1036.008748 0.2360954922E-01 after 128 steps, step: 0.17787E-01 mylbfgs> Energy and RMS force= -1036.009724 0.3056627353E-01 after 129 steps, step: 0.53137E-02 mylbfgs> Energy and RMS force= -1036.010509 0.6363918603E-01 after 130 steps, step: 0.27407E-01 mylbfgs> Energy and RMS force= -1036.011883 0.2983998963E-01 after 131 steps, step: 0.29057E-01 mylbfgs> Energy and RMS force= -1036.013151 0.3033047906E-01 after 132 steps, step: 0.10366E-01 mylbfgs> Energy and RMS force= -1036.014369 0.3560432670E-01 after 133 steps, step: 0.38616E-01 mylbfgs> Energy and RMS force= -1036.016698 0.4755954933E-01 after 134 steps, step: 0.36229E-01 mylbfgs> Energy and RMS force= -1036.017534 0.8180021177E-01 after 135 steps, step: 0.73171E-01 mylbfgs> Energy and RMS force= -1036.019826 0.2840725012E-01 after 136 steps, step: 0.99311E-02 mylbfgs> Energy and RMS force= -1036.020714 0.2768319926E-01 after 137 steps, step: 0.13035E-01 mylbfgs> Energy and RMS force= -1036.022351 0.3903619695E-01 after 138 steps, step: 0.12224E-01 mylbfgs> Energy and RMS force= -1036.023672 0.8806556075E-01 after 139 steps, step: 0.44705E-01 mylbfgs> Energy and RMS force= -1036.025921 0.3699420057E-01 after 140 steps, step: 0.23816E-01 mylbfgs> Energy and RMS force= -1036.027124 0.2863350014E-01 after 141 steps, step: 0.34409E-01 mylbfgs> Energy and RMS force= -1036.028402 0.3465365541E-01 after 142 steps, step: 0.39694E-01 mylbfgs> Energy and RMS force= -1036.030643 0.4227962076E-01 after 143 steps, step: 0.50348E-01 mylbfgs> Energy and RMS force= -1036.032358 0.9321718925E-01 after 144 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.035441 0.3963099028E-01 after 145 steps, step: 0.12659E-01 mylbfgs> Energy and RMS force= -1036.037038 0.3332550458E-01 after 146 steps, step: 0.12253E-01 mylbfgs> Energy and RMS force= -1036.039150 0.4557042820E-01 after 147 steps, step: 0.23215E-01 mylbfgs> Energy and RMS force= -1036.040941 0.7481539676E-01 after 148 steps, step: 0.47374E-01 mylbfgs> Energy and RMS force= -1036.043027 0.3941040496E-01 after 149 steps, step: 0.29882E-01 mylbfgs> Energy and RMS force= -1036.044747 0.3168516626E-01 after 150 steps, step: 0.71858E-01 mylbfgs> Energy and RMS force= -1036.046105 0.3736669955E-01 after 151 steps, step: 0.16257E-01 mylbfgs> Energy and RMS force= -1036.048708 0.4300843768E-01 after 152 steps, step: 0.84628E-01 energy increase: -1036.04870848349 to -1036.04814108899 decreasing step to 0.77907199E-02 mylbfgs> Energy and RMS force= -1036.049261 0.3877421959E-01 after 153 steps, step: 0.77907E-02 mylbfgs> Energy and RMS force= -1036.052045 0.3286045898E-01 after 154 steps, step: 0.30457E-01 mylbfgs> Energy and RMS force= -1036.053160 0.6954841263E-01 after 155 steps, step: 0.48283E-01 mylbfgs> Energy and RMS force= -1036.054861 0.3761690492E-01 after 156 steps, step: 0.74281E-02 mylbfgs> Energy and RMS force= -1036.056526 0.2796549288E-01 after 157 steps, step: 0.86459E-02 mylbfgs> Energy and RMS force= -1036.057745 0.3344448324E-01 after 158 steps, step: 0.36093E-01 mylbfgs> Energy and RMS force= -1036.059405 0.7210713802E-01 after 159 steps, step: 0.68671E-01 mylbfgs> Energy and RMS force= -1036.061563 0.3611524212E-01 after 160 steps, step: 0.43847E-01 mylbfgs> Energy and RMS force= -1036.062955 0.3134205501E-01 after 161 steps, step: 0.27219E-01 mylbfgs> Energy and RMS force= -1036.064798 0.4405773287E-01 after 162 steps, step: 0.29566E-01 mylbfgs> Energy and RMS force= -1036.066212 0.6868931450E-01 after 163 steps, step: 0.49945E-01 mylbfgs> Energy and RMS force= -1036.067959 0.3890699361E-01 after 164 steps, step: 0.12727E-01 mylbfgs> Energy and RMS force= -1036.070042 0.3455694814E-01 after 165 steps, step: 0.13066E-01 mylbfgs> Energy and RMS force= -1036.071479 0.3769856911E-01 after 166 steps, step: 0.32294E-01 mylbfgs> Energy and RMS force= -1036.074355 0.7310159687E-01 after 167 steps, step: 0.43594E-01 mylbfgs> Energy and RMS force= -1036.076836 0.5380113495E-01 after 168 steps, step: 0.59752E-01 mylbfgs> Energy and RMS force= -1036.078561 0.3276351521E-01 after 169 steps, step: 0.23135E-01 mylbfgs> Energy and RMS force= -1036.080477 0.3498409281E-01 after 170 steps, step: 0.89923E-02 mylbfgs> Energy and RMS force= -1036.082254 0.4310802789E-01 after 171 steps, step: 0.51084E-01 mylbfgs> Energy and RMS force= -1036.084183 0.4973425175E-01 after 172 steps, step: 0.83594E-01 mylbfgs> Energy and RMS force= -1036.085547 0.3525783932E-01 after 173 steps, step: 0.24907E-01 mylbfgs> Energy and RMS force= -1036.086426 0.3072779781E-01 after 174 steps, step: 0.19479E-01 mylbfgs> Energy and RMS force= -1036.088071 0.3584302351E-01 after 175 steps, step: 0.26385E-01 mylbfgs> Energy and RMS force= -1036.089394 0.6417810069E-01 after 176 steps, step: 0.28288E-01 mylbfgs> Energy and RMS force= -1036.090920 0.3421492771E-01 after 177 steps, step: 0.28232E-01 mylbfgs> Energy and RMS force= -1036.092435 0.3271316778E-01 after 178 steps, step: 0.12255E-01 mylbfgs> Energy and RMS force= -1036.093721 0.3825555416E-01 after 179 steps, step: 0.38664E-01 mylbfgs> Energy and RMS force= -1036.095946 0.5680864641E-01 after 180 steps, step: 0.33211E-01 mylbfgs> Energy and RMS force= -1036.097684 0.5522271268E-01 after 181 steps, step: 0.65235E-01 mylbfgs> Energy and RMS force= -1036.099090 0.2996369530E-01 after 182 steps, step: 0.15667E-01 mylbfgs> Energy and RMS force= -1036.100365 0.3107949222E-01 after 183 steps, step: 0.83548E-02 mylbfgs> Energy and RMS force= -1036.101743 0.4049982250E-01 after 184 steps, step: 0.23915E-01 mylbfgs> Energy and RMS force= -1036.103091 0.6758945428E-01 after 185 steps, step: 0.58023E-01 mylbfgs> Energy and RMS force= -1036.104785 0.2966406610E-01 after 186 steps, step: 0.10744E-01 mylbfgs> Energy and RMS force= -1036.105765 0.3036182482E-01 after 187 steps, step: 0.82622E-02 mylbfgs> Energy and RMS force= -1036.107110 0.3783491926E-01 after 188 steps, step: 0.12153E-01 mylbfgs> Energy and RMS force= -1036.109297 0.4875330143E-01 after 189 steps, step: 0.27489E-01 mylbfgs> Energy and RMS force= -1036.109852 0.9346289429E-01 after 190 steps, step: 0.58633E-01 mylbfgs> Energy and RMS force= -1036.112476 0.2904549160E-01 after 191 steps, step: 0.98184E-02 mylbfgs> Energy and RMS force= -1036.113364 0.2729732556E-01 after 192 steps, step: 0.89176E-02 mylbfgs> Energy and RMS force= -1036.114680 0.3580200321E-01 after 193 steps, step: 0.21342E-01 mylbfgs> Energy and RMS force= -1036.116286 0.5523474054E-01 after 194 steps, step: 0.44661E-01 mylbfgs> Energy and RMS force= -1036.118070 0.3387328045E-01 after 195 steps, step: 0.45816E-01 mylbfgs> Energy and RMS force= -1036.119427 0.2781538969E-01 after 196 steps, step: 0.21015E-01 mylbfgs> Energy and RMS force= -1036.121253 0.5091250592E-01 after 197 steps, step: 0.37150E-01 mylbfgs> Energy and RMS force= -1036.122577 0.5478753340E-01 after 198 steps, step: 0.33508E-01 mylbfgs> Energy and RMS force= -1036.123919 0.3973054709E-01 after 199 steps, step: 0.14167E-01 mylbfgs> Energy and RMS force= -1036.126318 0.3687273571E-01 after 200 steps, step: 0.58834E-01 mylbfgs> Energy and RMS force= -1036.127345 0.4498006910E-01 after 201 steps, step: 0.30894E-01 mylbfgs> Energy and RMS force= -1036.128659 0.4138598304E-01 after 202 steps, step: 0.29228E-01 mylbfgs> Energy and RMS force= -1036.130638 0.8763482600E-01 after 203 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.132974 0.3877682191E-01 after 204 steps, step: 0.44322E-01 mylbfgs> Energy and RMS force= -1036.133921 0.3364437219E-01 after 205 steps, step: 0.22412E-01 mylbfgs> Energy and RMS force= -1036.136838 0.3748088909E-01 after 206 steps, step: 0.30732E-01 mylbfgs> Energy and RMS force= -1036.138056 0.8770191797E-01 after 207 steps, step: 0.82708E-01 mylbfgs> Energy and RMS force= -1036.140137 0.4202885004E-01 after 208 steps, step: 0.18801E-01 mylbfgs> Energy and RMS force= -1036.141936 0.3240021614E-01 after 209 steps, step: 0.81504E-01 mylbfgs> Energy and RMS force= -1036.143591 0.4094064798E-01 after 210 steps, step: 0.35642E-01 mylbfgs> Energy and RMS force= -1036.145666 0.6342856409E-01 after 211 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.148114 0.4128316309E-01 after 212 steps, step: 0.48056E-01 mylbfgs> Energy and RMS force= -1036.149560 0.3062663457E-01 after 213 steps, step: 0.50213E-02 mylbfgs> Energy and RMS force= -1036.150935 0.3330020208E-01 after 214 steps, step: 0.22337E-01 mylbfgs> Energy and RMS force= -1036.152177 0.3894503150E-01 after 215 steps, step: 0.46564E-01 mylbfgs> Energy and RMS force= -1036.153714 0.2949544533E-01 after 216 steps, step: 0.51723E-01 mylbfgs> Energy and RMS force= -1036.155133 0.3242226403E-01 after 217 steps, step: 0.43838E-01 mylbfgs> Energy and RMS force= -1036.156488 0.4346212715E-01 after 218 steps, step: 0.57483E-01 mylbfgs> Energy and RMS force= -1036.157979 0.3606107940E-01 after 219 steps, step: 0.24760E-01 mylbfgs> Energy and RMS force= -1036.159878 0.3417937027E-01 after 220 steps, step: 0.15042E-01 mylbfgs> Energy and RMS force= -1036.161698 0.5979601419E-01 after 221 steps, step: 0.62203E-01 mylbfgs> Energy and RMS force= -1036.163625 0.3728518131E-01 after 222 steps, step: 0.65461E-01 mylbfgs> Energy and RMS force= -1036.165366 0.3326116718E-01 after 223 steps, step: 0.49857E-01 mylbfgs> Energy and RMS force= -1036.167229 0.3751124066E-01 after 224 steps, step: 0.96831E-01 mylbfgs> Energy and RMS force= -1036.168493 0.7581475653E-01 after 225 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.170434 0.3412723357E-01 after 226 steps, step: 0.78983E-02 mylbfgs> Energy and RMS force= -1036.171572 0.2837628588E-01 after 227 steps, step: 0.24717E-01 mylbfgs> Energy and RMS force= -1036.172802 0.3654231529E-01 after 228 steps, step: 0.25843E-01 mylbfgs> Energy and RMS force= -1036.174717 0.5263942934E-01 after 229 steps, step: 0.58024E-01 mylbfgs> Energy and RMS force= -1036.176818 0.4485865583E-01 after 230 steps, step: 0.65683E-01 mylbfgs> Energy and RMS force= -1036.178484 0.3560136133E-01 after 231 steps, step: 0.13967E-01 mylbfgs> Energy and RMS force= -1036.180108 0.3802318051E-01 after 232 steps, step: 0.56296E-01 mylbfgs> Energy and RMS force= -1036.182429 0.4607346575E-01 after 233 steps, step: 0.71765E-01 mylbfgs> Energy and RMS force= -1036.185217 0.6486215521E-01 after 234 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.188089 0.4294760380E-01 after 235 steps, step: 0.54130E-01 mylbfgs> Energy and RMS force= -1036.190200 0.3869087962E-01 after 236 steps, step: 0.28187E-01 mylbfgs> Energy and RMS force= -1036.192021 0.4754641452E-01 after 237 steps, step: 0.49935E-01 mylbfgs> Energy and RMS force= -1036.194245 0.4366225445E-01 after 238 steps, step: 0.27622E-01 mylbfgs> Energy and RMS force= -1036.196943 0.4068093779E-01 after 239 steps, step: 0.71592E-01 mylbfgs> Energy and RMS force= -1036.199260 0.5362167605E-01 after 240 steps, step: 0.95880E-01 mylbfgs> Energy and RMS force= -1036.201398 0.4026141901E-01 after 241 steps, step: 0.26808E-01 mylbfgs> Energy and RMS force= -1036.203638 0.3849922437E-01 after 242 steps, step: 0.30907E-01 mylbfgs> Energy and RMS force= -1036.206354 0.5632959479E-01 after 243 steps, step: 0.82960E-01 mylbfgs> Energy and RMS force= -1036.209013 0.5075838316E-01 after 244 steps, step: 0.41049E-01 mylbfgs> Energy and RMS force= -1036.211173 0.3891551691E-01 after 245 steps, step: 0.51537E-01 mylbfgs> Energy and RMS force= -1036.213346 0.4502598646E-01 after 246 steps, step: 0.77635E-01 mylbfgs> Energy and RMS force= -1036.214984 0.5019488604E-01 after 247 steps, step: 0.12952E-01 mylbfgs> Energy and RMS force= -1036.217120 0.4892148088E-01 after 248 steps, step: 0.75664E-01 mylbfgs> Energy and RMS force= -1036.220862 0.6466380044E-01 after 249 steps, step: 0.44669E-01 mylbfgs> Energy and RMS force= -1036.223400 0.4603284992E-01 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.226093 0.3780341349E-01 after 251 steps, step: 0.97831E-01 mylbfgs> Energy and RMS force= -1036.228685 0.5816669221E-01 after 252 steps, step: 0.17318E-01 mylbfgs> Energy and RMS force= -1036.232116 0.5366388483E-01 after 253 steps, step: 0.67804E-01 mylbfgs> Energy and RMS force= -1036.236063 0.5597273104E-01 after 254 steps, step: 0.73085E-01 mylbfgs> Energy and RMS force= -1036.239494 0.5072736367E-01 after 255 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.243202 0.4907191091E-01 after 256 steps, step: 0.87134E-01 mylbfgs> Energy and RMS force= -1036.245853 0.5047534868E-01 after 257 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.250207 0.5243228310E-01 after 258 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.253421 0.4939120187E-01 after 259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.257245 0.4946433286E-01 after 260 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.260319 0.5333992228E-01 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.264909 0.5286118336E-01 after 262 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.268410 0.5755267612E-01 after 263 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.272949 0.5699013344E-01 after 264 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.277103 0.6863350339E-01 after 265 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.282029 0.6601904636E-01 after 266 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.285971 0.6818523079E-01 after 267 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.292397 0.6422637715E-01 after 268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.295969 0.6385407663E-01 after 269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.301959 0.6165596182E-01 after 270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.306243 0.6854265193E-01 after 271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.313414 0.6611218590E-01 after 272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.317765 0.6630821223E-01 after 273 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.325148 0.6274922601E-01 after 274 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.330270 0.7359865017E-01 after 275 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.338158 0.6883594722E-01 after 276 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.343498 0.6978952869E-01 after 277 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.352317 0.6426923354E-01 after 278 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.357362 0.6732223773E-01 after 279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.366566 0.6236878347E-01 after 280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.371492 0.7077902278E-01 after 281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.381649 0.6460203193E-01 after 282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.386651 0.7298289126E-01 after 283 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.397178 0.6300970860E-01 after 284 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.400918 0.1013881522 after 285 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.411952 0.5654273150E-01 after 286 steps, step: 0.94653E-01 mylbfgs> Energy and RMS force= -1036.416476 0.7366882463E-01 after 287 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.424418 0.6556519662E-01 after 288 steps, step: 0.79239E-01 energy increase: -1036.42441835491 to -1036.42116903689 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1036.425902 0.5647203618E-01 after 289 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1036.433557 0.4581307599E-01 after 290 steps, step: 0.20288E-01 mylbfgs> Energy and RMS force= -1036.437102 0.7246297563E-01 after 291 steps, step: 0.21520E-01 mylbfgs> Energy and RMS force= -1036.442899 0.6147831820E-01 after 292 steps, step: 0.37113E-01 mylbfgs> Energy and RMS force= -1036.446505 0.1139084148 after 293 steps, step: 0.82436E-01 mylbfgs> Energy and RMS force= -1036.453465 0.5233657825E-01 after 294 steps, step: 0.42205E-01 mylbfgs> Energy and RMS force= -1036.457312 0.3959080412E-01 after 295 steps, step: 0.53954E-01 mylbfgs> Energy and RMS force= -1036.460286 0.5547520618E-01 after 296 steps, step: 0.44112E-01 mylbfgs> Energy and RMS force= -1036.465706 0.5159187360E-01 after 297 steps, step: 0.44329E-01 mylbfgs> Energy and RMS force= -1036.469275 0.1654022187 after 298 steps, step: 0.85328E-01 mylbfgs> Energy and RMS force= -1036.479491 0.5243534475E-01 after 299 steps, step: 0.28501E-01 mylbfgs> Energy and RMS force= -1036.482799 0.4304367723E-01 after 300 steps, step: 0.27219E-01 mylbfgs> Energy and RMS force= -1036.487917 0.5582496673E-01 after 301 steps, step: 0.24185E-01 mylbfgs> Energy and RMS force= -1036.493021 0.9574507172E-01 after 302 steps, step: 0.54558E-01 mylbfgs> Energy and RMS force= -1036.499368 0.5463848380E-01 after 303 steps, step: 0.79423E-01 mylbfgs> Energy and RMS force= -1036.505096 0.5197786283E-01 after 304 steps, step: 0.69802E-01 mylbfgs> Energy and RMS force= -1036.509066 0.8664513932E-01 after 305 steps, step: 0.78604E-01 mylbfgs> Energy and RMS force= -1036.514182 0.5359718416E-01 after 306 steps, step: 0.27243E-01 mylbfgs> Energy and RMS force= -1036.520435 0.5201430408E-01 after 307 steps, step: 0.25570E-01 mylbfgs> Energy and RMS force= -1036.525458 0.8414740941E-01 after 308 steps, step: 0.40094E-01 mylbfgs> Energy and RMS force= -1036.531417 0.5825781056E-01 after 309 steps, step: 0.22884E-01 mylbfgs> Energy and RMS force= -1036.537856 0.6126496498E-01 after 310 steps, step: 0.85123E-01 mylbfgs> Energy and RMS force= -1036.543266 0.7759262968E-01 after 311 steps, step: 0.31046E-01 mylbfgs> Energy and RMS force= -1036.548293 0.6013192062E-01 after 312 steps, step: 0.92695E-01 mylbfgs> Energy and RMS force= -1036.554405 0.7868992740E-01 after 313 steps, step: 0.64512E-01 mylbfgs> Energy and RMS force= -1036.558942 0.6259443937E-01 after 314 steps, step: 0.53042E-01 mylbfgs> Energy and RMS force= -1036.563530 0.6031899106E-01 after 315 steps, step: 0.29041E-01 mylbfgs> Energy and RMS force= -1036.569712 0.8620952058E-01 after 316 steps, step: 0.52040E-01 mylbfgs> Energy and RMS force= -1036.575436 0.5517684600E-01 after 317 steps, step: 0.31564E-01 mylbfgs> Energy and RMS force= -1036.580500 0.5263941189E-01 after 318 steps, step: 0.25132E-01 mylbfgs> Energy and RMS force= -1036.586573 0.8036136342E-01 after 319 steps, step: 0.71442E-01 mylbfgs> Energy and RMS force= -1036.590994 0.8303982273E-01 after 320 steps, step: 0.46567E-01 mylbfgs> Energy and RMS force= -1036.594979 0.5015536018E-01 after 321 steps, step: 0.18006E-01 mylbfgs> Energy and RMS force= -1036.599698 0.5010645908E-01 after 322 steps, step: 0.43736E-01 mylbfgs> Energy and RMS force= -1036.603232 0.6161857791E-01 after 323 steps, step: 0.26580E-01 mylbfgs> Energy and RMS force= -1036.609209 0.5689203252E-01 after 324 steps, step: 0.72691E-01 mylbfgs> Energy and RMS force= -1036.614603 0.8283005144E-01 after 325 steps, step: 0.42076E-01 mylbfgs> Energy and RMS force= -1036.620443 0.5756837477E-01 after 326 steps, step: 0.43366E-01 mylbfgs> Energy and RMS force= -1036.626482 0.5791752155E-01 after 327 steps, step: 0.17635E-01 mylbfgs> Energy and RMS force= -1036.631879 0.7772745316E-01 after 328 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.638593 0.6542780826E-01 after 329 steps, step: 0.35653E-01 mylbfgs> Energy and RMS force= -1036.645105 0.6471975752E-01 after 330 steps, step: 0.60901E-01 mylbfgs> Energy and RMS force= -1036.651100 0.6046101148E-01 after 331 steps, step: 0.52968E-01 mylbfgs> Energy and RMS force= -1036.656890 0.7077298187E-01 after 332 steps, step: 0.79766E-01 mylbfgs> Energy and RMS force= -1036.663574 0.5723418680E-01 after 333 steps, step: 0.43745E-01 mylbfgs> Energy and RMS force= -1036.669284 0.6068780954E-01 after 334 steps, step: 0.48091E-01 mylbfgs> Energy and RMS force= -1036.674799 0.6829523596E-01 after 335 steps, step: 0.40187E-01 mylbfgs> Energy and RMS force= -1036.680546 0.6118450279E-01 after 336 steps, step: 0.53459E-01 mylbfgs> Energy and RMS force= -1036.688688 0.6707960060E-01 after 337 steps, step: 0.65284E-01 mylbfgs> Energy and RMS force= -1036.695728 0.8400022838E-01 after 338 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.704149 0.7189808988E-01 after 339 steps, step: 0.37495E-01 mylbfgs> Energy and RMS force= -1036.713997 0.8193820018E-01 after 340 steps, step: 0.94580E-01 mylbfgs> Energy and RMS force= -1036.721406 0.8240149945E-01 after 341 steps, step: 0.35172E-01 mylbfgs> Energy and RMS force= -1036.728853 0.7051487160E-01 after 342 steps, step: 0.56321E-01 mylbfgs> Energy and RMS force= -1036.737626 0.7086668163E-01 after 343 steps, step: 0.53591E-01 mylbfgs> Energy and RMS force= -1036.744218 0.7855741003E-01 after 344 steps, step: 0.81733E-01 mylbfgs> Energy and RMS force= -1036.751694 0.6673159035E-01 after 345 steps, step: 0.55976E-01 mylbfgs> Energy and RMS force= -1036.759260 0.7339374580E-01 after 346 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.765466 0.6488435910E-01 after 347 steps, step: 0.38143E-01 mylbfgs> Energy and RMS force= -1036.770926 0.5884806667E-01 after 348 steps, step: 0.51619E-01 mylbfgs> Energy and RMS force= -1036.778157 0.6420475871E-01 after 349 steps, step: 0.53418E-01 mylbfgs> Energy and RMS force= -1036.783525 0.9395011853E-01 after 350 steps, step: 0.87270E-01 mylbfgs> Energy and RMS force= -1036.789864 0.6266650628E-01 after 351 steps, step: 0.19681E-01 mylbfgs> Energy and RMS force= -1036.798114 0.6114063300E-01 after 352 steps, step: 0.79714E-01 mylbfgs> Energy and RMS force= -1036.803573 0.7604647077E-01 after 353 steps, step: 0.36321E-01 mylbfgs> Energy and RMS force= -1036.810229 0.6534238913E-01 after 354 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.818332 0.7657059926E-01 after 355 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.824615 0.7212115251E-01 after 356 steps, step: 0.71900E-01 mylbfgs> Energy and RMS force= -1036.830110 0.6029098608E-01 after 357 steps, step: 0.11950E-01 mylbfgs> Energy and RMS force= -1036.836392 0.6715955321E-01 after 358 steps, step: 0.70951E-01 mylbfgs> Energy and RMS force= -1036.841167 0.6529020973E-01 after 359 steps, step: 0.21903E-01 mylbfgs> Energy and RMS force= -1036.846093 0.5940267837E-01 after 360 steps, step: 0.53339E-01 mylbfgs> Energy and RMS force= -1036.852398 0.6537557614E-01 after 361 steps, step: 0.62238E-01 mylbfgs> Energy and RMS force= -1036.856703 0.6820991442E-01 after 362 steps, step: 0.83001E-01 mylbfgs> Energy and RMS force= -1036.861149 0.5375482768E-01 after 363 steps, step: 0.14523E-01 mylbfgs> Energy and RMS force= -1036.867545 0.5713869649E-01 after 364 steps, step: 0.29414E-01 mylbfgs> Energy and RMS force= -1036.871691 0.7307334994E-01 after 365 steps, step: 0.23004E-01 mylbfgs> Energy and RMS force= -1036.877218 0.5877862524E-01 after 366 steps, step: 0.49892E-01 mylbfgs> Energy and RMS force= -1036.884792 0.7036765275E-01 after 367 steps, step: 0.84891E-01 mylbfgs> Energy and RMS force= -1036.890031 0.8124079610E-01 after 368 steps, step: 0.60832E-01 mylbfgs> Energy and RMS force= -1036.895658 0.6662555647E-01 after 369 steps, step: 0.19966E-01 mylbfgs> Energy and RMS force= -1036.906561 0.8981969625E-01 after 370 steps, step: 0.78160E-01 mylbfgs> Energy and RMS force= -1036.911916 0.1035075912 after 371 steps, step: 0.62832E-01 mylbfgs> Energy and RMS force= -1036.916933 0.6447039233E-01 after 372 steps, step: 0.10891E-01 mylbfgs> Energy and RMS force= -1036.924973 0.5456773167E-01 after 373 steps, step: 0.77731E-01 mylbfgs> Energy and RMS force= -1036.929481 0.6654662236E-01 after 374 steps, step: 0.27525E-01 mylbfgs> Energy and RMS force= -1036.936947 0.7239287934E-01 after 375 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.945353 0.9262560470E-01 after 376 steps, step: 0.73782E-01 mylbfgs> Energy and RMS force= -1036.954226 0.6725076222E-01 after 377 steps, step: 0.43187E-01 mylbfgs> Energy and RMS force= -1036.962942 0.7165944331E-01 after 378 steps, step: 0.32446E-01 mylbfgs> Energy and RMS force= -1036.973502 0.1146970369 after 379 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.985272 0.7854854662E-01 after 380 steps, step: 0.78632E-01 mylbfgs> Energy and RMS force= -1036.994533 0.7155889086E-01 after 381 steps, step: 0.88154E-01 mylbfgs> Energy and RMS force= -1037.004972 0.9001905844E-01 after 382 steps, step: 0.92559E-01 mylbfgs> Energy and RMS force= -1037.013263 0.7994578980E-01 after 383 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.026724 0.9098052820E-01 after 384 steps, step: 0.78111E-01 mylbfgs> Energy and RMS force= -1037.034189 0.7710867259E-01 after 385 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.045637 0.8375382961E-01 after 386 steps, step: 0.48112E-01 mylbfgs> Energy and RMS force= -1037.055672 0.9250010459E-01 after 387 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.070774 0.8594030332E-01 after 388 steps, step: 0.86122E-01 mylbfgs> Energy and RMS force= -1037.080198 0.1001940934 after 389 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.092053 0.7642706471E-01 after 390 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.102502 0.8112976679E-01 after 391 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.113465 0.7226478821E-01 after 392 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.123160 0.7388410223E-01 after 393 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.132200 0.1062613025 after 394 steps, step: 0.73412E-01 mylbfgs> Energy and RMS force= -1037.142290 0.7381537680E-01 after 395 steps, step: 0.37603E-01 mylbfgs> Energy and RMS force= -1037.152741 0.7410121908E-01 after 396 steps, step: 0.22827E-01 mylbfgs> Energy and RMS force= -1037.163869 0.1118971655 after 397 steps, step: 0.62483E-01 mylbfgs> Energy and RMS force= -1037.176251 0.8917828783E-01 after 398 steps, step: 0.75572E-01 mylbfgs> Energy and RMS force= -1037.186909 0.7404948651E-01 after 399 steps, step: 0.68010E-01 mylbfgs> Energy and RMS force= -1037.197326 0.8375731761E-01 after 400 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.206931 0.1046652554 after 401 steps, step: 0.67653E-01 mylbfgs> Energy and RMS force= -1037.218088 0.7681994260E-01 after 402 steps, step: 0.34446E-01 mylbfgs> Energy and RMS force= -1037.230893 0.8478253218E-01 after 403 steps, step: 0.59233E-01 mylbfgs> Energy and RMS force= -1037.240571 0.1107292500 after 404 steps, step: 0.32195E-01 mylbfgs> Energy and RMS force= -1037.251532 0.8873063399E-01 after 405 steps, step: 0.53552E-01 mylbfgs> Energy and RMS force= -1037.268588 0.1048083837 after 406 steps, step: 0.97422E-01 mylbfgs> Energy and RMS force= -1037.277135 0.8276514996E-01 after 407 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.287284 0.9322159172E-01 after 408 steps, step: 0.33607E-01 mylbfgs> Energy and RMS force= -1037.296010 0.8666481701E-01 after 409 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.311811 0.1285182422 after 410 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.322596 0.1370619335 after 411 steps, step: 0.91870E-01 mylbfgs> Energy and RMS force= -1037.333644 0.8572607611E-01 after 412 steps, step: 0.12610E-01 mylbfgs> Energy and RMS force= -1037.348498 0.7521644533E-01 after 413 steps, step: 0.34771E-01 mylbfgs> Energy and RMS force= -1037.359158 0.1007737159 after 414 steps, step: 0.88604E-01 mylbfgs> Energy and RMS force= -1037.373460 0.8896576418E-01 after 415 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.387213 0.8993719380E-01 after 416 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.400265 0.8513717393E-01 after 417 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.412039 0.8957845040E-01 after 418 steps, step: 0.37007E-01 mylbfgs> Energy and RMS force= -1037.424575 0.9008849987E-01 after 419 steps, step: 0.37870E-01 mylbfgs> Energy and RMS force= -1037.436223 0.9395509241E-01 after 420 steps, step: 0.35105E-01 mylbfgs> Energy and RMS force= -1037.445873 0.7274269122E-01 after 421 steps, step: 0.39846E-01 mylbfgs> Energy and RMS force= -1037.454490 0.6571498751E-01 after 422 steps, step: 0.57103E-01 mylbfgs> Energy and RMS force= -1037.462294 0.8551345423E-01 after 423 steps, step: 0.82551E-01 mylbfgs> Energy and RMS force= -1037.469954 0.6964327252E-01 after 424 steps, step: 0.77482E-01 mylbfgs> Energy and RMS force= -1037.476033 0.5821279470E-01 after 425 steps, step: 0.21779E-01 mylbfgs> Energy and RMS force= -1037.483691 0.6575345791E-01 after 426 steps, step: 0.36545E-01 mylbfgs> Energy and RMS force= -1037.491643 0.1015076116 after 427 steps, step: 0.44645E-01 mylbfgs> Energy and RMS force= -1037.501568 0.7327315634E-01 after 428 steps, step: 0.49200E-01 mylbfgs> Energy and RMS force= -1037.513617 0.7523969108E-01 after 429 steps, step: 0.89861E-01 mylbfgs> Energy and RMS force= -1037.520622 0.1100316882 after 430 steps, step: 0.86322E-01 mylbfgs> Energy and RMS force= -1037.528126 0.6802489563E-01 after 431 steps, step: 0.29885E-01 mylbfgs> Energy and RMS force= -1037.537102 0.6037228299E-01 after 432 steps, step: 0.50536E-01 mylbfgs> Energy and RMS force= -1037.543200 0.7232341092E-01 after 433 steps, step: 0.43752E-01 mylbfgs> Energy and RMS force= -1037.552084 0.8645693202E-01 after 434 steps, step: 0.59174E-01 mylbfgs> Energy and RMS force= -1037.559473 0.7190848873E-01 after 435 steps, step: 0.54788E-01 mylbfgs> Energy and RMS force= -1037.565746 0.6262194250E-01 after 436 steps, step: 0.34913E-01 mylbfgs> Energy and RMS force= -1037.572717 0.7115276934E-01 after 437 steps, step: 0.61756E-01 mylbfgs> Energy and RMS force= -1037.579553 0.9077635450E-01 after 438 steps, step: 0.59781E-01 mylbfgs> Energy and RMS force= -1037.587407 0.6470243699E-01 after 439 steps, step: 0.50245E-01 mylbfgs> Energy and RMS force= -1037.594540 0.5774117013E-01 after 440 steps, step: 0.85642E-01 mylbfgs> Energy and RMS force= -1037.601125 0.7415095805E-01 after 441 steps, step: 0.43393E-01 mylbfgs> Energy and RMS force= -1037.611401 0.7615178843E-01 after 442 steps, step: 0.63287E-01 mylbfgs> Energy and RMS force= -1037.619438 0.9104943263E-01 after 443 steps, step: 0.69522E-01 mylbfgs> Energy and RMS force= -1037.627052 0.6364034663E-01 after 444 steps, step: 0.45916E-01 mylbfgs> Energy and RMS force= -1037.634730 0.6585180600E-01 after 445 steps, step: 0.20248E-01 mylbfgs> Energy and RMS force= -1037.642853 0.8565563024E-01 after 446 steps, step: 0.34278E-01 mylbfgs> Energy and RMS force= -1037.652546 0.7817542846E-01 after 447 steps, step: 0.73282E-01 mylbfgs> Energy and RMS force= -1037.662415 0.7498047924E-01 after 448 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.670902 0.7574699689E-01 after 449 steps, step: 0.84192E-01 mylbfgs> Energy and RMS force= -1037.678377 0.6679844258E-01 after 450 steps, step: 0.41374E-01 mylbfgs> Energy and RMS force= -1037.687513 0.6781578038E-01 after 451 steps, step: 0.42887E-01 mylbfgs> Energy and RMS force= -1037.695484 0.9136339529E-01 after 452 steps, step: 0.40433E-01 mylbfgs> Energy and RMS force= -1037.704240 0.6867239346E-01 after 453 steps, step: 0.37384E-01 mylbfgs> Energy and RMS force= -1037.713568 0.6780693125E-01 after 454 steps, step: 0.45176E-01 mylbfgs> Energy and RMS force= -1037.722593 0.1031326311 after 455 steps, step: 0.71483E-01 mylbfgs> Energy and RMS force= -1037.731814 0.7357431292E-01 after 456 steps, step: 0.64891E-01 mylbfgs> Energy and RMS force= -1037.740710 0.6466646519E-01 after 457 steps, step: 0.52683E-01 mylbfgs> Energy and RMS force= -1037.748887 0.8948369660E-01 after 458 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.757883 0.7912074699E-01 after 459 steps, step: 0.67946E-01 mylbfgs> Energy and RMS force= -1037.767456 0.7075201662E-01 after 460 steps, step: 0.66149E-01 mylbfgs> Energy and RMS force= -1037.776385 0.9415263263E-01 after 461 steps, step: 0.93607E-01 mylbfgs> Energy and RMS force= -1037.783330 0.7489558679E-01 after 462 steps, step: 0.46859E-01 mylbfgs> Energy and RMS force= -1037.789008 0.6184388467E-01 after 463 steps, step: 0.19764E-01 mylbfgs> Energy and RMS force= -1037.797608 0.7149395774E-01 after 464 steps, step: 0.65876E-01 mylbfgs> Energy and RMS force= -1037.803151 0.1032230316 after 465 steps, step: 0.55679E-01 mylbfgs> Energy and RMS force= -1037.809798 0.6467159677E-01 after 466 steps, step: 0.51914E-01 mylbfgs> Energy and RMS force= -1037.817627 0.5806885688E-01 after 467 steps, step: 0.72277E-01 mylbfgs> Energy and RMS force= -1037.822268 0.6398057427E-01 after 468 steps, step: 0.63121E-01 mylbfgs> Energy and RMS force= -1037.830223 0.7557103795E-01 after 469 steps, step: 0.61408E-01 mylbfgs> Energy and RMS force= -1037.836768 0.9590549995E-01 after 470 steps, step: 0.70812E-01 mylbfgs> Energy and RMS force= -1037.842983 0.5799233331E-01 after 471 steps, step: 0.10254E-01 mylbfgs> Energy and RMS force= -1037.849062 0.5356007923E-01 after 472 steps, step: 0.15920E-01 mylbfgs> Energy and RMS force= -1037.854939 0.6822865092E-01 after 473 steps, step: 0.34217E-01 mylbfgs> Energy and RMS force= -1037.861875 0.7925589521E-01 after 474 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.868030 0.5809738420E-01 after 475 steps, step: 0.40729E-01 mylbfgs> Energy and RMS force= -1037.873873 0.5581583018E-01 after 476 steps, step: 0.43763E-01 mylbfgs> Energy and RMS force= -1037.879548 0.6936617330E-01 after 477 steps, step: 0.58136E-01 mylbfgs> Energy and RMS force= -1037.886019 0.7415160540E-01 after 478 steps, step: 0.66196E-01 mylbfgs> Energy and RMS force= -1037.892364 0.5619597674E-01 after 479 steps, step: 0.37151E-01 mylbfgs> Energy and RMS force= -1037.899234 0.6136728280E-01 after 480 steps, step: 0.51922E-01 mylbfgs> Energy and RMS force= -1037.904469 0.8989678782E-01 after 481 steps, step: 0.41530E-01 mylbfgs> Energy and RMS force= -1037.910334 0.5488350508E-01 after 482 steps, step: 0.29381E-01 mylbfgs> Energy and RMS force= -1037.916052 0.5053709714E-01 after 483 steps, step: 0.25065E-01 mylbfgs> Energy and RMS force= -1037.920722 0.6701674329E-01 after 484 steps, step: 0.38744E-01 mylbfgs> Energy and RMS force= -1037.926760 0.6461615728E-01 after 485 steps, step: 0.32629E-01 mylbfgs> Energy and RMS force= -1037.932778 0.5750749252E-01 after 486 steps, step: 0.33537E-01 mylbfgs> Energy and RMS force= -1037.939086 0.6228861289E-01 after 487 steps, step: 0.59884E-01 mylbfgs> Energy and RMS force= -1037.943908 0.6828576543E-01 after 488 steps, step: 0.33763E-01 mylbfgs> Energy and RMS force= -1037.949011 0.5226745563E-01 after 489 steps, step: 0.24512E-01 mylbfgs> Energy and RMS force= -1037.954727 0.5991121364E-01 after 490 steps, step: 0.72680E-01 mylbfgs> Energy and RMS force= -1037.959113 0.6590260499E-01 after 491 steps, step: 0.37524E-01 mylbfgs> Energy and RMS force= -1037.963274 0.5031781889E-01 after 492 steps, step: 0.25809E-01 mylbfgs> Energy and RMS force= -1037.968414 0.5563880554E-01 after 493 steps, step: 0.59834E-01 mylbfgs> Energy and RMS force= -1037.971787 0.6806629850E-01 after 494 steps, step: 0.52322E-01 mylbfgs> Energy and RMS force= -1037.975218 0.5211704762E-01 after 495 steps, step: 0.11226E-01 mylbfgs> Energy and RMS force= -1037.981734 0.4935898271E-01 after 496 steps, step: 0.64062E-01 mylbfgs> Energy and RMS force= -1037.984670 0.8133220884E-01 after 497 steps, step: 0.45450E-01 mylbfgs> Energy and RMS force= -1037.988345 0.5371964880E-01 after 498 steps, step: 0.18515E-01 mylbfgs> Energy and RMS force= -1037.994258 0.4690385348E-01 after 499 steps, step: 0.51860E-01 mylbfgs> Energy and RMS force= -1037.997409 0.5548806719E-01 after 500 steps, step: 0.63274E-01 mylbfgs> Energy and RMS force= -1038.002412 0.5848738650E-01 after 501 steps, step: 0.42770E-01 mylbfgs> Energy and RMS force= -1038.006713 0.5288780461E-01 after 502 steps, step: 0.42000E-01 mylbfgs> Energy and RMS force= -1038.010045 0.4392994271E-01 after 503 steps, step: 0.19767E-01 mylbfgs> Energy and RMS force= -1038.013970 0.4892045319E-01 after 504 steps, step: 0.23285E-01 mylbfgs> Energy and RMS force= -1038.018259 0.6630589118E-01 after 505 steps, step: 0.56495E-01 mylbfgs> Energy and RMS force= -1038.022550 0.4958305393E-01 after 506 steps, step: 0.41972E-01 mylbfgs> Energy and RMS force= -1038.027348 0.5035992582E-01 after 507 steps, step: 0.43533E-01 mylbfgs> Energy and RMS force= -1038.032281 0.7027599611E-01 after 508 steps, step: 0.58495E-01 mylbfgs> Energy and RMS force= -1038.038370 0.5706096033E-01 after 509 steps, step: 0.62873E-01 mylbfgs> Energy and RMS force= -1038.043885 0.5860212300E-01 after 510 steps, step: 0.49330E-01 mylbfgs> Energy and RMS force= -1038.048625 0.5608766410E-01 after 511 steps, step: 0.33772E-01 mylbfgs> Energy and RMS force= -1038.053052 0.4971524680E-01 after 512 steps, step: 0.29695E-01 mylbfgs> Energy and RMS force= -1038.057712 0.5380210092E-01 after 513 steps, step: 0.36545E-01 mylbfgs> Energy and RMS force= -1038.060881 0.5054283669E-01 after 514 steps, step: 0.34080E-01 mylbfgs> Energy and RMS force= -1038.063525 0.4116968639E-01 after 515 steps, step: 0.18393E-01 mylbfgs> Energy and RMS force= -1038.067329 0.4497266401E-01 after 516 steps, step: 0.40112E-01 mylbfgs> Energy and RMS force= -1038.070045 0.6534442077E-01 after 517 steps, step: 0.28130E-01 mylbfgs> Energy and RMS force= -1038.072944 0.4001579528E-01 after 518 steps, step: 0.13387E-01 mylbfgs> Energy and RMS force= -1038.076020 0.3458734123E-01 after 519 steps, step: 0.22419E-01 mylbfgs> Energy and RMS force= -1038.078140 0.4345763761E-01 after 520 steps, step: 0.18335E-01 mylbfgs> Energy and RMS force= -1038.081316 0.4053265276E-01 after 521 steps, step: 0.32075E-01 mylbfgs> Energy and RMS force= -1038.083876 0.5577876044E-01 after 522 steps, step: 0.41129E-01 mylbfgs> Energy and RMS force= -1038.086418 0.3521592593E-01 after 523 steps, step: 0.27500E-01 mylbfgs> Energy and RMS force= -1038.088610 0.3299960838E-01 after 524 steps, step: 0.27940E-01 mylbfgs> Energy and RMS force= -1038.090795 0.4674924479E-01 after 525 steps, step: 0.42666E-01 mylbfgs> Energy and RMS force= -1038.093302 0.3876467389E-01 after 526 steps, step: 0.35905E-01 mylbfgs> Energy and RMS force= -1038.095556 0.3461954969E-01 after 527 steps, step: 0.22690E-01 mylbfgs> Energy and RMS force= -1038.097696 0.3875820481E-01 after 528 steps, step: 0.20270E-01 mylbfgs> Energy and RMS force= -1038.099600 0.3689255192E-01 after 529 steps, step: 0.13254E-01 mylbfgs> Energy and RMS force= -1038.101670 0.3189302176E-01 after 530 steps, step: 0.11122E-01 mylbfgs> Energy and RMS force= -1038.103515 0.4360270184E-01 after 531 steps, step: 0.24765E-01 mylbfgs> Energy and RMS force= -1038.105144 0.3199405155E-01 after 532 steps, step: 0.17997E-01 mylbfgs> Energy and RMS force= -1038.106590 0.2836280785E-01 after 533 steps, step: 0.17175E-01 mylbfgs> Energy and RMS force= -1038.108489 0.3684069144E-01 after 534 steps, step: 0.29395E-01 mylbfgs> Energy and RMS force= -1038.110012 0.4591138347E-01 after 535 steps, step: 0.32057E-01 mylbfgs> Energy and RMS force= -1038.111579 0.3073832975E-01 after 536 steps, step: 0.83717E-02 mylbfgs> Energy and RMS force= -1038.113780 0.3045811147E-01 after 537 steps, step: 0.18344E-01 mylbfgs> Energy and RMS force= -1038.115379 0.3898757014E-01 after 538 steps, step: 0.18033E-01 mylbfgs> Energy and RMS force= -1038.117889 0.3641208679E-01 after 539 steps, step: 0.47707E-01 mylbfgs> Energy and RMS force= -1038.119619 0.5561680995E-01 after 540 steps, step: 0.35287E-01 mylbfgs> Energy and RMS force= -1038.121504 0.3088950026E-01 after 541 steps, step: 0.12717E-01 mylbfgs> Energy and RMS force= -1038.123078 0.2853729304E-01 after 542 steps, step: 0.12502E-01 mylbfgs> Energy and RMS force= -1038.124911 0.3708673776E-01 after 543 steps, step: 0.17259E-01 mylbfgs> Energy and RMS force= -1038.126635 0.5872142824E-01 after 544 steps, step: 0.38345E-01 mylbfgs> Energy and RMS force= -1038.128772 0.3124459515E-01 after 545 steps, step: 0.13785E-01 mylbfgs> Energy and RMS force= -1038.130277 0.2840691967E-01 after 546 steps, step: 0.10024E-01 mylbfgs> Energy and RMS force= -1038.131706 0.3287781951E-01 after 547 steps, step: 0.17891E-01 mylbfgs> Energy and RMS force= -1038.133017 0.4662264238E-01 after 548 steps, step: 0.25846E-01 mylbfgs> Energy and RMS force= -1038.134546 0.2894188319E-01 after 549 steps, step: 0.22169E-01 mylbfgs> Energy and RMS force= -1038.135725 0.2659169445E-01 after 550 steps, step: 0.77911E-02 mylbfgs> Energy and RMS force= -1038.136842 0.3011687924E-01 after 551 steps, step: 0.26055E-01 mylbfgs> Energy and RMS force= -1038.138443 0.4891469317E-01 after 552 steps, step: 0.26719E-01 mylbfgs> Energy and RMS force= -1038.140458 0.3292638343E-01 after 553 steps, step: 0.25020E-01 mylbfgs> Energy and RMS force= -1038.142105 0.2955266584E-01 after 554 steps, step: 0.22387E-01 mylbfgs> Energy and RMS force= -1038.143973 0.3681235642E-01 after 555 steps, step: 0.24580E-01 mylbfgs> Energy and RMS force= -1038.145551 0.5574121602E-01 after 556 steps, step: 0.27357E-01 mylbfgs> Energy and RMS force= -1038.147439 0.3025005505E-01 after 557 steps, step: 0.20933E-01 mylbfgs> Energy and RMS force= -1038.149091 0.2778011887E-01 after 558 steps, step: 0.16512E-01 mylbfgs> Energy and RMS force= -1038.150458 0.3072728948E-01 after 559 steps, step: 0.23821E-01 mylbfgs> Energy and RMS force= -1038.151763 0.6052273494E-01 after 560 steps, step: 0.40239E-01 mylbfgs> Energy and RMS force= -1038.153647 0.2610893149E-01 after 561 steps, step: 0.24295E-01 mylbfgs> Energy and RMS force= -1038.154612 0.2371616427E-01 after 562 steps, step: 0.10659E-01 mylbfgs> Energy and RMS force= -1038.156089 0.3243193570E-01 after 563 steps, step: 0.15758E-01 mylbfgs> Energy and RMS force= -1038.157329 0.5954296300E-01 after 564 steps, step: 0.37765E-01 mylbfgs> Energy and RMS force= -1038.159027 0.2943878040E-01 after 565 steps, step: 0.10920E-01 mylbfgs> Energy and RMS force= -1038.160364 0.2312837306E-01 after 566 steps, step: 0.13324E-01 mylbfgs> Energy and RMS force= -1038.161321 0.2637103963E-01 after 567 steps, step: 0.10804E-01 mylbfgs> Energy and RMS force= -1038.162632 0.4808380132E-01 after 568 steps, step: 0.28362E-01 mylbfgs> Energy and RMS force= -1038.164160 0.2642875310E-01 after 569 steps, step: 0.20346E-01 mylbfgs> Energy and RMS force= -1038.165238 0.2300831580E-01 after 570 steps, step: 0.12038E-01 mylbfgs> Energy and RMS force= -1038.166745 0.3437994408E-01 after 571 steps, step: 0.31759E-01 mylbfgs> Energy and RMS force= -1038.167988 0.4594352661E-01 after 572 steps, step: 0.28085E-01 mylbfgs> Energy and RMS force= -1038.169382 0.2917005639E-01 after 573 steps, step: 0.10671E-01 mylbfgs> Energy and RMS force= -1038.171244 0.2687997711E-01 after 574 steps, step: 0.28620E-01 mylbfgs> Energy and RMS force= -1038.172353 0.3379245679E-01 after 575 steps, step: 0.13348E-01 mylbfgs> Energy and RMS force= -1038.174285 0.3062117903E-01 after 576 steps, step: 0.27677E-01 mylbfgs> Energy and RMS force= -1038.175685 0.5845901695E-01 after 577 steps, step: 0.39185E-01 mylbfgs> Energy and RMS force= -1038.177460 0.2696517739E-01 after 578 steps, step: 0.20767E-01 mylbfgs> Energy and RMS force= -1038.178524 0.2371566304E-01 after 579 steps, step: 0.12115E-01 mylbfgs> Energy and RMS force= -1038.179798 0.2630220833E-01 after 580 steps, step: 0.27689E-01 mylbfgs> Energy and RMS force= -1038.180591 0.6202622629E-01 after 581 steps, step: 0.32650E-01 mylbfgs> Energy and RMS force= -1038.182193 0.2486940988E-01 after 582 steps, step: 0.10968E-01 mylbfgs> Energy and RMS force= -1038.183016 0.1902429619E-01 after 583 steps, step: 0.10449E-01 mylbfgs> Energy and RMS force= -1038.183878 0.2314028717E-01 after 584 steps, step: 0.14438E-01 mylbfgs> Energy and RMS force= -1038.184764 0.4570169705E-01 after 585 steps, step: 0.28970E-01 mylbfgs> Energy and RMS force= -1038.185981 0.2407961925E-01 after 586 steps, step: 0.14229E-01 mylbfgs> Energy and RMS force= -1038.186940 0.1979553210E-01 after 587 steps, step: 0.94028E-02 mylbfgs> Energy and RMS force= -1038.187973 0.2768683015E-01 after 588 steps, step: 0.21293E-01 mylbfgs> Energy and RMS force= -1038.189195 0.4408436107E-01 after 589 steps, step: 0.29929E-01 mylbfgs> Energy and RMS force= -1038.190665 0.2832716519E-01 after 590 steps, step: 0.20266E-01 mylbfgs> Energy and RMS force= -1038.192237 0.2405622250E-01 after 591 steps, step: 0.25093E-01 mylbfgs> Energy and RMS force= -1038.193300 0.3391626431E-01 after 592 steps, step: 0.15701E-01 mylbfgs> Energy and RMS force= -1038.194535 0.2737196684E-01 after 593 steps, step: 0.14510E-01 mylbfgs> Energy and RMS force= -1038.195882 0.2648536842E-01 after 594 steps, step: 0.18376E-01 mylbfgs> Energy and RMS force= -1038.197114 0.3446063558E-01 after 595 steps, step: 0.27189E-01 mylbfgs> Energy and RMS force= -1038.198209 0.2607880882E-01 after 596 steps, step: 0.93860E-02 mylbfgs> Energy and RMS force= -1038.199533 0.2513176333E-01 after 597 steps, step: 0.37417E-01 mylbfgs> Energy and RMS force= -1038.200747 0.3644245111E-01 after 598 steps, step: 0.22621E-01 mylbfgs> Energy and RMS force= -1038.201975 0.2770142461E-01 after 599 steps, step: 0.30599E-01 mylbfgs> Energy and RMS force= -1038.202961 0.2224155329E-01 after 600 steps, step: 0.21173E-01 mylbfgs> Energy and RMS force= -1038.204113 0.2719277456E-01 after 601 steps, step: 0.15246E-01 mylbfgs> Energy and RMS force= -1038.205050 0.3591609278E-01 after 602 steps, step: 0.19104E-01 mylbfgs> Energy and RMS force= -1038.206038 0.2398991945E-01 after 603 steps, step: 0.14237E-01 mylbfgs> Energy and RMS force= -1038.207212 0.2256289074E-01 after 604 steps, step: 0.22543E-01 mylbfgs> Energy and RMS force= -1038.208022 0.2861152573E-01 after 605 steps, step: 0.15146E-01 mylbfgs> Energy and RMS force= -1038.209182 0.2428259116E-01 after 606 steps, step: 0.24296E-01 mylbfgs> Energy and RMS force= -1038.210353 0.3691765573E-01 after 607 steps, step: 0.31308E-01 mylbfgs> Energy and RMS force= -1038.211530 0.2501379415E-01 after 608 steps, step: 0.14390E-01 mylbfgs> Energy and RMS force= -1038.212466 0.2279035216E-01 after 609 steps, step: 0.14938E-01 mylbfgs> Energy and RMS force= -1038.213728 0.3037465194E-01 after 610 steps, step: 0.14217E-01 mylbfgs> Energy and RMS force= -1038.214631 0.3881547961E-01 after 611 steps, step: 0.41958E-01 mylbfgs> Energy and RMS force= -1038.215599 0.2320938493E-01 after 612 steps, step: 0.14878E-01 mylbfgs> Energy and RMS force= -1038.216771 0.2117625514E-01 after 613 steps, step: 0.22163E-01 mylbfgs> Energy and RMS force= -1038.217652 0.2556283612E-01 after 614 steps, step: 0.34958E-01 mylbfgs> Energy and RMS force= -1038.218852 0.3792319916E-01 after 615 steps, step: 0.38886E-01 mylbfgs> Energy and RMS force= -1038.220024 0.2522518944E-01 after 616 steps, step: 0.21283E-01 mylbfgs> Energy and RMS force= -1038.220927 0.2319115016E-01 after 617 steps, step: 0.14322E-01 mylbfgs> Energy and RMS force= -1038.222091 0.2811116571E-01 after 618 steps, step: 0.11970E-01 mylbfgs> Energy and RMS force= -1038.223020 0.4770337559E-01 after 619 steps, step: 0.37631E-01 mylbfgs> Energy and RMS force= -1038.224231 0.2349318251E-01 after 620 steps, step: 0.15719E-01 mylbfgs> Energy and RMS force= -1038.225184 0.2094139432E-01 after 621 steps, step: 0.17706E-01 mylbfgs> Energy and RMS force= -1038.226000 0.2359643321E-01 after 622 steps, step: 0.26973E-01 mylbfgs> Energy and RMS force= -1038.226610 0.5253826448E-01 after 623 steps, step: 0.28983E-01 mylbfgs> Energy and RMS force= -1038.227896 0.1946826874E-01 after 624 steps, step: 0.24418E-01 mylbfgs> Energy and RMS force= -1038.228428 0.1622209998E-01 after 625 steps, step: 0.52338E-02 mylbfgs> Energy and RMS force= -1038.229213 0.2198794840E-01 after 626 steps, step: 0.68623E-02 mylbfgs> Energy and RMS force= -1038.230085 0.3831507769E-01 after 627 steps, step: 0.15341E-01 mylbfgs> Energy and RMS force= -1038.231164 0.2436860672E-01 after 628 steps, step: 0.17298E-01 mylbfgs> Energy and RMS force= -1038.232200 0.2013526279E-01 after 629 steps, step: 0.23219E-01 mylbfgs> Energy and RMS force= -1038.233199 0.3061666935E-01 after 630 steps, step: 0.30050E-01 mylbfgs> Energy and RMS force= -1038.234244 0.2996209059E-01 after 631 steps, step: 0.24335E-01 mylbfgs> Energy and RMS force= -1038.235405 0.2463170224E-01 after 632 steps, step: 0.26404E-01 mylbfgs> Energy and RMS force= -1038.236400 0.3164590517E-01 after 633 steps, step: 0.26396E-01 mylbfgs> Energy and RMS force= -1038.237201 0.2298892413E-01 after 634 steps, step: 0.16110E-01 mylbfgs> Energy and RMS force= -1038.238054 0.2319720191E-01 after 635 steps, step: 0.11128E-01 mylbfgs> Energy and RMS force= -1038.239192 0.2896902496E-01 after 636 steps, step: 0.38108E-01 mylbfgs> Energy and RMS force= -1038.239948 0.4132770207E-01 after 637 steps, step: 0.36935E-01 mylbfgs> Energy and RMS force= -1038.240913 0.2181006811E-01 after 638 steps, step: 0.15318E-01 mylbfgs> Energy and RMS force= -1038.241877 0.2238290692E-01 after 639 steps, step: 0.24853E-01 mylbfgs> Energy and RMS force= -1038.242838 0.2638117480E-01 after 640 steps, step: 0.24533E-01 mylbfgs> Energy and RMS force= -1038.244089 0.4398572810E-01 after 641 steps, step: 0.45928E-01 mylbfgs> Energy and RMS force= -1038.245349 0.2302729042E-01 after 642 steps, step: 0.30057E-01 mylbfgs> Energy and RMS force= -1038.246056 0.1753070564E-01 after 643 steps, step: 0.68282E-02 mylbfgs> Energy and RMS force= -1038.247152 0.2622023755E-01 after 644 steps, step: 0.11562E-01 mylbfgs> Energy and RMS force= -1038.247983 0.3693615454E-01 after 645 steps, step: 0.15077E-01 mylbfgs> Energy and RMS force= -1038.249029 0.2655020321E-01 after 646 steps, step: 0.15146E-01 mylbfgs> Energy and RMS force= -1038.250499 0.2668817445E-01 after 647 steps, step: 0.44734E-01 mylbfgs> Energy and RMS force= -1038.251325 0.3304499876E-01 after 648 steps, step: 0.16043E-01 mylbfgs> Energy and RMS force= -1038.252260 0.2892565393E-01 after 649 steps, step: 0.22085E-01 mylbfgs> Energy and RMS force= -1038.253889 0.4776220310E-01 after 650 steps, step: 0.44539E-01 mylbfgs> Energy and RMS force= -1038.255100 0.3245091924E-01 after 651 steps, step: 0.53056E-01 mylbfgs> Energy and RMS force= -1038.255754 0.2074694001E-01 after 652 steps, step: 0.21180E-01 mylbfgs> Energy and RMS force= -1038.256677 0.1702357292E-01 after 653 steps, step: 0.96633E-02 mylbfgs> Energy and RMS force= -1038.257652 0.2337385262E-01 after 654 steps, step: 0.18053E-01 mylbfgs> Energy and RMS force= -1038.258539 0.3970554191E-01 after 655 steps, step: 0.60974E-01 mylbfgs> Energy and RMS force= -1038.259613 0.2158911213E-01 after 656 steps, step: 0.29761E-01 mylbfgs> Energy and RMS force= -1038.260555 0.2083651317E-01 after 657 steps, step: 0.10239E-01 mylbfgs> Energy and RMS force= -1038.261352 0.2449139218E-01 after 658 steps, step: 0.30975E-01 mylbfgs> Energy and RMS force= -1038.262312 0.3709959897E-01 after 659 steps, step: 0.26948E-01 mylbfgs> Energy and RMS force= -1038.263366 0.2216213506E-01 after 660 steps, step: 0.20507E-01 mylbfgs> Energy and RMS force= -1038.264112 0.2063630165E-01 after 661 steps, step: 0.20422E-01 mylbfgs> Energy and RMS force= -1038.265018 0.2477584773E-01 after 662 steps, step: 0.21863E-01 mylbfgs> Energy and RMS force= -1038.265907 0.4107056871E-01 after 663 steps, step: 0.43515E-01 mylbfgs> Energy and RMS force= -1038.266997 0.2300007818E-01 after 664 steps, step: 0.21268E-01 mylbfgs> Energy and RMS force= -1038.268034 0.2105289739E-01 after 665 steps, step: 0.15961E-01 mylbfgs> Energy and RMS force= -1038.268958 0.2598356880E-01 after 666 steps, step: 0.22009E-01 mylbfgs> Energy and RMS force= -1038.270080 0.4790353766E-01 after 667 steps, step: 0.39115E-01 mylbfgs> Energy and RMS force= -1038.271455 0.2442913182E-01 after 668 steps, step: 0.16193E-01 mylbfgs> Energy and RMS force= -1038.272310 0.2057667631E-01 after 669 steps, step: 0.16928E-01 mylbfgs> Energy and RMS force= -1038.273298 0.2546371119E-01 after 670 steps, step: 0.16947E-01 mylbfgs> Energy and RMS force= -1038.274292 0.4288953437E-01 after 671 steps, step: 0.36289E-01 mylbfgs> Energy and RMS force= -1038.275492 0.2400783470E-01 after 672 steps, step: 0.25487E-01 mylbfgs> Energy and RMS force= -1038.276507 0.1868970213E-01 after 673 steps, step: 0.20387E-01 mylbfgs> Energy and RMS force= -1038.277260 0.2169564234E-01 after 674 steps, step: 0.24145E-01 mylbfgs> Energy and RMS force= -1038.278050 0.3663201547E-01 after 675 steps, step: 0.26453E-01 mylbfgs> Energy and RMS force= -1038.278988 0.1973378404E-01 after 676 steps, step: 0.14010E-01 mylbfgs> Energy and RMS force= -1038.279738 0.1880886645E-01 after 677 steps, step: 0.11217E-01 mylbfgs> Energy and RMS force= -1038.280510 0.2270255291E-01 after 678 steps, step: 0.10826E-01 mylbfgs> Energy and RMS force= -1038.281259 0.3952800484E-01 after 679 steps, step: 0.31611E-01 mylbfgs> Energy and RMS force= -1038.282236 0.1992965977E-01 after 680 steps, step: 0.89859E-02 mylbfgs> Energy and RMS force= -1038.283031 0.2012261741E-01 after 681 steps, step: 0.25783E-01 mylbfgs> Energy and RMS force= -1038.283812 0.2292180459E-01 after 682 steps, step: 0.11423E-01 mylbfgs> Energy and RMS force= -1038.284582 0.4293285624E-01 after 683 steps, step: 0.74959E-01 mylbfgs> Energy and RMS force= -1038.285697 0.2036746194E-01 after 684 steps, step: 0.15926E-01 mylbfgs> Energy and RMS force= -1038.286378 0.1747700190E-01 after 685 steps, step: 0.83594E-02 mylbfgs> Energy and RMS force= -1038.287072 0.2106326810E-01 after 686 steps, step: 0.35326E-01 mylbfgs> Energy and RMS force= -1038.287787 0.3884762526E-01 after 687 steps, step: 0.34818E-01 mylbfgs> Energy and RMS force= -1038.288676 0.1851954346E-01 after 688 steps, step: 0.22325E-01 mylbfgs> Energy and RMS force= -1038.289218 0.1633985772E-01 after 689 steps, step: 0.17907E-01 mylbfgs> Energy and RMS force= -1038.289916 0.2128386659E-01 after 690 steps, step: 0.10318E-01 mylbfgs> Energy and RMS force= -1038.290581 0.3561283027E-01 after 691 steps, step: 0.35537E-01 mylbfgs> Energy and RMS force= -1038.291384 0.1836700050E-01 after 692 steps, step: 0.91932E-02 mylbfgs> Energy and RMS force= -1038.291992 0.1597572612E-01 after 693 steps, step: 0.67441E-02 mylbfgs> Energy and RMS force= -1038.292570 0.1992600669E-01 after 694 steps, step: 0.13074E-01 mylbfgs> Energy and RMS force= -1038.293229 0.3246827965E-01 after 695 steps, step: 0.24486E-01 mylbfgs> Energy and RMS force= -1038.293943 0.1755523180E-01 after 696 steps, step: 0.15805E-01 mylbfgs> Energy and RMS force= -1038.294447 0.1544539302E-01 after 697 steps, step: 0.12755E-01 mylbfgs> Energy and RMS force= -1038.295053 0.2022892856E-01 after 698 steps, step: 0.14815E-01 mylbfgs> Energy and RMS force= -1038.295731 0.2920176167E-01 after 699 steps, step: 0.32430E-01 mylbfgs> Energy and RMS force= -1038.296486 0.1941513956E-01 after 700 steps, step: 0.14568E-01 mylbfgs> Energy and RMS force= -1038.297102 0.1512541676E-01 after 701 steps, step: 0.16649E-01 mylbfgs> Energy and RMS force= -1038.297552 0.1991360204E-01 after 702 steps, step: 0.10987E-01 mylbfgs> Energy and RMS force= -1038.297977 0.1679984202E-01 after 703 steps, step: 0.79748E-02 mylbfgs> Energy and RMS force= -1038.298458 0.1411156697E-01 after 704 steps, step: 0.12013E-01 mylbfgs> Energy and RMS force= -1038.298878 0.2257192922E-01 after 705 steps, step: 0.14744E-01 mylbfgs> Energy and RMS force= -1038.299308 0.1636661818E-01 after 706 steps, step: 0.62805E-02 mylbfgs> Energy and RMS force= -1038.299776 0.1642816037E-01 after 707 steps, step: 0.15947E-01 mylbfgs> Energy and RMS force= -1038.300429 0.2054802461E-01 after 708 steps, step: 0.18551E-01 mylbfgs> Energy and RMS force= -1038.300724 0.3407986872E-01 after 709 steps, step: 0.47243E-01 mylbfgs> Energy and RMS force= -1038.301301 0.1564571142E-01 after 710 steps, step: 0.71761E-02 mylbfgs> Energy and RMS force= -1038.301736 0.1386697140E-01 after 711 steps, step: 0.77449E-02 mylbfgs> Energy and RMS force= -1038.302201 0.1717851247E-01 after 712 steps, step: 0.13348E-01 mylbfgs> Energy and RMS force= -1038.302784 0.2632082946E-01 after 713 steps, step: 0.32023E-01 mylbfgs> Energy and RMS force= -1038.303401 0.1767864957E-01 after 714 steps, step: 0.18746E-01 mylbfgs> Energy and RMS force= -1038.303822 0.1278440731E-01 after 715 steps, step: 0.93837E-02 mylbfgs> Energy and RMS force= -1038.304365 0.1801295768E-01 after 716 steps, step: 0.84417E-02 mylbfgs> Energy and RMS force= -1038.304764 0.2251715148E-01 after 717 steps, step: 0.12152E-01 mylbfgs> Energy and RMS force= -1038.305290 0.1797433062E-01 after 718 steps, step: 0.10078E-01 mylbfgs> Energy and RMS force= -1038.306086 0.2213586043E-01 after 719 steps, step: 0.24471E-01 mylbfgs> Energy and RMS force= -1038.306533 0.2291172458E-01 after 720 steps, step: 0.11027E-01 mylbfgs> Energy and RMS force= -1038.306962 0.1728222100E-01 after 721 steps, step: 0.11634E-01 mylbfgs> Energy and RMS force= -1038.307674 0.1539600366E-01 after 722 steps, step: 0.16655E-01 mylbfgs> Energy and RMS force= -1038.307958 0.2077717998E-01 after 723 steps, step: 0.15821E-01 mylbfgs> Energy and RMS force= -1038.308293 0.1500948265E-01 after 724 steps, step: 0.50289E-02 mylbfgs> Energy and RMS force= -1038.308832 0.1325761460E-01 after 725 steps, step: 0.14251E-01 mylbfgs> Energy and RMS force= -1038.309068 0.1817876110E-01 after 726 steps, step: 0.71309E-02 mylbfgs> Energy and RMS force= -1038.309344 0.1391672896E-01 after 727 steps, step: 0.11207E-01 mylbfgs> Energy and RMS force= -1038.309853 0.1404518469E-01 after 728 steps, step: 0.21659E-01 mylbfgs> Energy and RMS force= -1038.310113 0.1887962119E-01 after 729 steps, step: 0.19055E-01 mylbfgs> Energy and RMS force= -1038.310395 0.1420431688E-01 after 730 steps, step: 0.36102E-02 mylbfgs> Energy and RMS force= -1038.310886 0.1316940955E-01 after 731 steps, step: 0.12117E-01 mylbfgs> Energy and RMS force= -1038.311087 0.1717222814E-01 after 732 steps, step: 0.60569E-02 mylbfgs> Energy and RMS force= -1038.311300 0.1255890006E-01 after 733 steps, step: 0.97218E-02 mylbfgs> Energy and RMS force= -1038.311696 0.1161158632E-01 after 734 steps, step: 0.18714E-01 mylbfgs> Energy and RMS force= -1038.311888 0.1449523522E-01 after 735 steps, step: 0.24110E-01 mylbfgs> Energy and RMS force= -1038.312165 0.1271532483E-01 after 736 steps, step: 0.54690E-02 mylbfgs> Energy and RMS force= -1038.312501 0.1871722963E-01 after 737 steps, step: 0.21763E-01 mylbfgs> Energy and RMS force= -1038.312764 0.1238597121E-01 after 738 steps, step: 0.13516E-01 mylbfgs> Energy and RMS force= -1038.312947 0.1038886520E-01 after 739 steps, step: 0.30320E-02 mylbfgs> Energy and RMS force= -1038.313260 0.1209723526E-01 after 740 steps, step: 0.98015E-02 mylbfgs> Energy and RMS force= -1038.313411 0.1802910183E-01 after 741 steps, step: 0.26362E-01 mylbfgs> Energy and RMS force= -1038.313595 0.1050096135E-01 after 742 steps, step: 0.25817E-02 mylbfgs> Energy and RMS force= -1038.313832 0.9009454631E-02 after 743 steps, step: 0.91190E-02 mylbfgs> Energy and RMS force= -1038.313987 0.1036038029E-01 after 744 steps, step: 0.55667E-02 mylbfgs> Energy and RMS force= -1038.314097 0.2692919011E-01 after 745 steps, step: 0.30799E-01 mylbfgs> Energy and RMS force= -1038.314425 0.9470431562E-02 after 746 steps, step: 0.12806E-01 mylbfgs> Energy and RMS force= -1038.314557 0.7937887537E-02 after 747 steps, step: 0.33737E-02 mylbfgs> Energy and RMS force= -1038.314762 0.1113016106E-01 after 748 steps, step: 0.53178E-02 mylbfgs> Energy and RMS force= -1038.315017 0.1583615680E-01 after 749 steps, step: 0.81083E-02 mylbfgs> Energy and RMS force= -1038.315321 0.1280797758E-01 after 750 steps, step: 0.13970E-01 mylbfgs> Energy and RMS force= -1038.315565 0.9773521787E-02 after 751 steps, step: 0.92564E-02 mylbfgs> Energy and RMS force= -1038.315791 0.1170440165E-01 after 752 steps, step: 0.86297E-02 mylbfgs> Energy and RMS force= -1038.315950 0.1218753872E-01 after 753 steps, step: 0.38393E-02 mylbfgs> Energy and RMS force= -1038.316143 0.9076674983E-02 after 754 steps, step: 0.51256E-02 mylbfgs> Energy and RMS force= -1038.316357 0.1182904059E-01 after 755 steps, step: 0.79205E-02 mylbfgs> Energy and RMS force= -1038.316491 0.1370734026E-01 after 756 steps, step: 0.68711E-02 mylbfgs> Energy and RMS force= -1038.316620 0.9116014246E-02 after 757 steps, step: 0.56881E-02 mylbfgs> Energy and RMS force= -1038.316824 0.8459523544E-02 after 758 steps, step: 0.12251E-01 mylbfgs> Energy and RMS force= -1038.316959 0.1049264226E-01 after 759 steps, step: 0.93227E-02 mylbfgs> Energy and RMS force= -1038.317171 0.1318553376E-01 after 760 steps, step: 0.15245E-01 mylbfgs> Energy and RMS force= -1038.317342 0.1051314316E-01 after 761 steps, step: 0.69760E-02 mylbfgs> Energy and RMS force= -1038.317470 0.8290891518E-02 after 762 steps, step: 0.35419E-02 mylbfgs> Energy and RMS force= -1038.317601 0.8392218116E-02 after 763 steps, step: 0.46962E-02 mylbfgs> Energy and RMS force= -1038.317721 0.1110221182E-01 after 764 steps, step: 0.11519E-01 mylbfgs> Energy and RMS force= -1038.317855 0.7723475406E-02 after 765 steps, step: 0.61463E-02 mylbfgs> Energy and RMS force= -1038.317993 0.7983803784E-02 after 766 steps, step: 0.10320E-01 mylbfgs> Energy and RMS force= -1038.318097 0.1069653756E-01 after 767 steps, step: 0.89236E-02 mylbfgs> Energy and RMS force= -1038.318219 0.8280411529E-02 after 768 steps, step: 0.58616E-02 mylbfgs> Energy and RMS force= -1038.318396 0.8889555885E-02 after 769 steps, step: 0.11011E-01 mylbfgs> Energy and RMS force= -1038.318498 0.1312951266E-01 after 770 steps, step: 0.50766E-02 mylbfgs> Energy and RMS force= -1038.318607 0.8441293131E-02 after 771 steps, step: 0.36245E-02 mylbfgs> Energy and RMS force= -1038.318762 0.7273015636E-02 after 772 steps, step: 0.76438E-02 mylbfgs> Energy and RMS force= -1038.318873 0.8241690859E-02 after 773 steps, step: 0.70586E-02 mylbfgs> Energy and RMS force= -1038.318984 0.1820735299E-01 after 774 steps, step: 0.14673E-01 mylbfgs> Energy and RMS force= -1038.319151 0.7383958746E-02 after 775 steps, step: 0.63546E-02 mylbfgs> Energy and RMS force= -1038.319220 0.5912244653E-02 after 776 steps, step: 0.22570E-02 mylbfgs> Energy and RMS force= -1038.319325 0.7201475075E-02 after 777 steps, step: 0.33315E-02 mylbfgs> Energy and RMS force= -1038.319420 0.1308176795E-01 after 778 steps, step: 0.52753E-02 mylbfgs> Energy and RMS force= -1038.319538 0.7668999385E-02 after 779 steps, step: 0.41142E-02 mylbfgs> Energy and RMS force= -1038.319654 0.6250495096E-02 after 780 steps, step: 0.60760E-02 mylbfgs> Energy and RMS force= -1038.319748 0.7788235740E-02 after 781 steps, step: 0.59868E-02 mylbfgs> Energy and RMS force= -1038.319855 0.1264230493E-01 after 782 steps, step: 0.76716E-02 mylbfgs> Energy and RMS force= -1038.319970 0.7121075751E-02 after 783 steps, step: 0.62975E-02 mylbfgs> Energy and RMS force= -1038.320053 0.6092432591E-02 after 784 steps, step: 0.21349E-02 mylbfgs> Energy and RMS force= -1038.320137 0.7362417462E-02 after 785 steps, step: 0.36009E-02 mylbfgs> Energy and RMS force= -1038.320221 0.1135824098E-01 after 786 steps, step: 0.56144E-02 mylbfgs> Energy and RMS force= -1038.320316 0.6681043870E-02 after 787 steps, step: 0.36335E-02 mylbfgs> Energy and RMS force= -1038.320406 0.6184514882E-02 after 788 steps, step: 0.49362E-02 mylbfgs> Energy and RMS force= -1038.320486 0.7809656692E-02 after 789 steps, step: 0.42087E-02 mylbfgs> Energy and RMS force= -1038.320603 0.1132708980E-01 after 790 steps, step: 0.81042E-02 mylbfgs> Energy and RMS force= -1038.320723 0.7446423950E-02 after 791 steps, step: 0.41765E-02 mylbfgs> Energy and RMS force= -1038.320828 0.6839750428E-02 after 792 steps, step: 0.32739E-02 mylbfgs> Energy and RMS force= -1038.320921 0.8865066101E-02 after 793 steps, step: 0.43003E-02 mylbfgs> Energy and RMS force= -1038.321017 0.8597371958E-02 after 794 steps, step: 0.84396E-02 mylbfgs> Energy and RMS force= -1038.321105 0.6196576101E-02 after 795 steps, step: 0.44948E-02 mylbfgs> Energy and RMS force= -1038.321197 0.6925807984E-02 after 796 steps, step: 0.58798E-02 mylbfgs> Energy and RMS force= -1038.321261 0.8091301571E-02 after 797 steps, step: 0.47010E-02 mylbfgs> Energy and RMS force= -1038.321340 0.6729201398E-02 after 798 steps, step: 0.34553E-02 mylbfgs> Energy and RMS force= -1038.321449 0.9742223374E-02 after 799 steps, step: 0.65708E-02 mylbfgs> Energy and RMS force= -1038.321518 0.8138987309E-02 after 800 steps, step: 0.39637E-02 mylbfgs> Energy and RMS force= -1038.321567 0.5864104046E-02 after 801 steps, step: 0.27377E-02 mylbfgs> Energy and RMS force= -1038.321669 0.4990870260E-02 after 802 steps, step: 0.88384E-02 mylbfgs> Energy and RMS force= -1038.321728 0.7279033822E-02 after 803 steps, step: 0.64071E-02 mylbfgs> Energy and RMS force= -1038.321805 0.5859870008E-02 after 804 steps, step: 0.73245E-02 mylbfgs> Energy and RMS force= -1038.321865 0.7802666140E-02 after 805 steps, step: 0.51943E-02 mylbfgs> Energy and RMS force= -1038.321922 0.4919948675E-02 after 806 steps, step: 0.26946E-02 mylbfgs> Energy and RMS force= -1038.321969 0.4917627114E-02 after 807 steps, step: 0.16655E-02 mylbfgs> Energy and RMS force= -1038.322036 0.7394798113E-02 after 808 steps, step: 0.30515E-02 mylbfgs> Energy and RMS force= -1038.322099 0.7968701750E-02 after 809 steps, step: 0.63563E-02 mylbfgs> Energy and RMS force= -1038.322159 0.5443163234E-02 after 810 steps, step: 0.49906E-02 mylbfgs> Energy and RMS force= -1038.322245 0.5767546667E-02 after 811 steps, step: 0.10314E-01 mylbfgs> Energy and RMS force= -1038.322304 0.8132322657E-02 after 812 steps, step: 0.58190E-02 mylbfgs> Energy and RMS force= -1038.322383 0.6106071119E-02 after 813 steps, step: 0.62126E-02 mylbfgs> Energy and RMS force= -1038.322466 0.7050340005E-02 after 814 steps, step: 0.48057E-02 mylbfgs> Energy and RMS force= -1038.322531 0.7301692343E-02 after 815 steps, step: 0.48619E-02 mylbfgs> Energy and RMS force= -1038.322584 0.5379858853E-02 after 816 steps, step: 0.15800E-02 mylbfgs> Energy and RMS force= -1038.322653 0.4907252276E-02 after 817 steps, step: 0.42006E-02 mylbfgs> Energy and RMS force= -1038.322702 0.7131405890E-02 after 818 steps, step: 0.64305E-02 mylbfgs> Energy and RMS force= -1038.322764 0.5830342315E-02 after 819 steps, step: 0.54659E-02 mylbfgs> Energy and RMS force= -1038.322842 0.7369870460E-02 after 820 steps, step: 0.87891E-02 mylbfgs> Energy and RMS force= -1038.322903 0.6739136424E-02 after 821 steps, step: 0.45456E-02 mylbfgs> Energy and RMS force= -1038.322954 0.5600049707E-02 after 822 steps, step: 0.19782E-02 mylbfgs> Energy and RMS force= -1038.323038 0.6972603872E-02 after 823 steps, step: 0.80284E-02 mylbfgs> Energy and RMS force= -1038.323082 0.8673931458E-02 after 824 steps, step: 0.63236E-02 mylbfgs> Energy and RMS force= -1038.323125 0.5382667724E-02 after 825 steps, step: 0.26120E-02 mylbfgs> Energy and RMS force= -1038.323192 0.4462218886E-02 after 826 steps, step: 0.73582E-02 mylbfgs> Energy and RMS force= -1038.323234 0.5158815273E-02 after 827 steps, step: 0.33748E-02 mylbfgs> Energy and RMS force= -1038.323263 0.1339165865E-01 after 828 steps, step: 0.85917E-02 mylbfgs> Energy and RMS force= -1038.323345 0.4387360929E-02 after 829 steps, step: 0.60699E-02 mylbfgs> Energy and RMS force= -1038.323373 0.3864526344E-02 after 830 steps, step: 0.25532E-02 mylbfgs> Energy and RMS force= -1038.323423 0.5124197511E-02 after 831 steps, step: 0.43952E-02 mylbfgs> Energy and RMS force= -1038.323473 0.9824686394E-02 after 832 steps, step: 0.57467E-02 mylbfgs> Energy and RMS force= -1038.323537 0.5505393319E-02 after 833 steps, step: 0.47982E-02 mylbfgs> Energy and RMS force= -1038.323592 0.4278407723E-02 after 834 steps, step: 0.56808E-02 mylbfgs> Energy and RMS force= -1038.323642 0.5700111465E-02 after 835 steps, step: 0.60923E-02 mylbfgs> Energy and RMS force= -1038.323693 0.8479637036E-02 after 836 steps, step: 0.63201E-02 mylbfgs> Energy and RMS force= -1038.323752 0.5233944151E-02 after 837 steps, step: 0.19441E-02 mylbfgs> Energy and RMS force= -1038.323820 0.4774634050E-02 after 838 steps, step: 0.27117E-02 mylbfgs> Energy and RMS force= -1038.323868 0.5855717202E-02 after 839 steps, step: 0.28867E-02 mylbfgs> Energy and RMS force= -1038.323924 0.7300347348E-02 after 840 steps, step: 0.72019E-02 mylbfgs> Energy and RMS force= -1038.323976 0.4474486905E-02 after 841 steps, step: 0.48356E-02 mylbfgs> Energy and RMS force= -1038.324020 0.4567944058E-02 after 842 steps, step: 0.48164E-02 mylbfgs> Energy and RMS force= -1038.324066 0.5517674522E-02 after 843 steps, step: 0.46922E-02 mylbfgs> Energy and RMS force= -1038.324113 0.8736872599E-02 after 844 steps, step: 0.78269E-02 mylbfgs> Energy and RMS force= -1038.324167 0.4519507869E-02 after 845 steps, step: 0.17200E-02 mylbfgs> Energy and RMS force= -1038.324213 0.4622374801E-02 after 846 steps, step: 0.20848E-02 mylbfgs> Energy and RMS force= -1038.324259 0.5291245422E-02 after 847 steps, step: 0.39350E-02 mylbfgs> Energy and RMS force= -1038.324281 0.1380581559E-01 after 848 steps, step: 0.89367E-02 mylbfgs> Energy and RMS force= -1038.324360 0.4593290661E-02 after 849 steps, step: 0.40740E-02 mylbfgs> Energy and RMS force= -1038.324390 0.3518508303E-02 after 850 steps, step: 0.33559E-02 mylbfgs> Energy and RMS force= -1038.324430 0.4685096871E-02 after 851 steps, step: 0.51092E-02 mylbfgs> Energy and RMS force= -1038.324484 0.5471718019E-02 after 852 steps, step: 0.55208E-02 mylbfgs> Energy and RMS force= -1038.324501 0.1276530918E-01 after 853 steps, step: 0.11219E-01 mylbfgs> Energy and RMS force= -1038.324582 0.4029991901E-02 after 854 steps, step: 0.33841E-02 mylbfgs> Energy and RMS force= -1038.324610 0.3927704042E-02 after 855 steps, step: 0.17071E-02 mylbfgs> Energy and RMS force= -1038.324661 0.5261021619E-02 after 856 steps, step: 0.33808E-02 mylbfgs> Energy and RMS force= -1038.324716 0.8455466241E-02 after 857 steps, step: 0.64339E-02 mylbfgs> Energy and RMS force= -1038.324772 0.4891708392E-02 after 858 steps, step: 0.72555E-02 mylbfgs> Energy and RMS force= -1038.324806 0.3528127092E-02 after 859 steps, step: 0.31365E-02 mylbfgs> Energy and RMS force= -1038.324848 0.5004055607E-02 after 860 steps, step: 0.64942E-02 mylbfgs> Energy and RMS force= -1038.324890 0.6308302399E-02 after 861 steps, step: 0.35306E-02 mylbfgs> Energy and RMS force= -1038.324953 0.5610798448E-02 after 862 steps, step: 0.50578E-02 mylbfgs> Energy and RMS force= -1038.324996 0.7515918872E-02 after 863 steps, step: 0.46424E-02 mylbfgs> Energy and RMS force= -1038.325037 0.4299015947E-02 after 864 steps, step: 0.12167E-02 mylbfgs> Energy and RMS force= -1038.325072 0.4396063942E-02 after 865 steps, step: 0.29478E-02 mylbfgs> Energy and RMS force= -1038.325118 0.5392620788E-02 after 866 steps, step: 0.40083E-02 mylbfgs> Energy and RMS force= -1038.325154 0.1071799068E-01 after 867 steps, step: 0.87579E-02 mylbfgs> Energy and RMS force= -1038.325214 0.4575411976E-02 after 868 steps, step: 0.27576E-02 mylbfgs> Energy and RMS force= -1038.325248 0.4155473263E-02 after 869 steps, step: 0.40126E-02 mylbfgs> Energy and RMS force= -1038.325291 0.5163761308E-02 after 870 steps, step: 0.37977E-02 mylbfgs> Energy and RMS force= -1038.325357 0.7127001436E-02 after 871 steps, step: 0.65862E-02 mylbfgs> Energy and RMS force= -1038.325410 0.8734848603E-02 after 872 steps, step: 0.98672E-02 mylbfgs> Energy and RMS force= -1038.325467 0.4083428350E-02 after 873 steps, step: 0.18797E-02 mylbfgs> Energy and RMS force= -1038.325506 0.4453036461E-02 after 874 steps, step: 0.27615E-02 mylbfgs> Energy and RMS force= -1038.325546 0.5100226008E-02 after 875 steps, step: 0.26033E-02 mylbfgs> Energy and RMS force= -1038.325571 0.1236585877E-01 after 876 steps, step: 0.11459E-01 mylbfgs> Energy and RMS force= -1038.325640 0.4069787968E-02 after 877 steps, step: 0.25569E-02 mylbfgs> Energy and RMS force= -1038.325664 0.3506062413E-02 after 878 steps, step: 0.17834E-02 mylbfgs> Energy and RMS force= -1038.325702 0.4527346097E-02 after 879 steps, step: 0.43513E-02 mylbfgs> Energy and RMS force= -1038.325752 0.6439547605E-02 after 880 steps, step: 0.47692E-02 mylbfgs> Energy and RMS force= -1038.325801 0.6214610117E-02 after 881 steps, step: 0.79582E-02 mylbfgs> Energy and RMS force= -1038.325840 0.3498815616E-02 after 882 steps, step: 0.11347E-02 mylbfgs> Energy and RMS force= -1038.325872 0.3902749186E-02 after 883 steps, step: 0.19760E-02 mylbfgs> Energy and RMS force= -1038.325900 0.4697797515E-02 after 884 steps, step: 0.21215E-02 mylbfgs> Energy and RMS force= -1038.325940 0.5130610463E-02 after 885 steps, step: 0.57678E-02 mylbfgs> Energy and RMS force= -1038.325971 0.3744622068E-02 after 886 steps, step: 0.34694E-02 mylbfgs> Energy and RMS force= -1038.325996 0.3721311178E-02 after 887 steps, step: 0.28021E-02 mylbfgs> Energy and RMS force= -1038.326029 0.4624696283E-02 after 888 steps, step: 0.34811E-02 mylbfgs> Energy and RMS force= -1038.326060 0.6946244710E-02 after 889 steps, step: 0.50850E-02 mylbfgs> Energy and RMS force= -1038.326095 0.3772478473E-02 after 890 steps, step: 0.17173E-02 mylbfgs> Energy and RMS force= -1038.326127 0.3702338495E-02 after 891 steps, step: 0.21872E-02 mylbfgs> Energy and RMS force= -1038.326155 0.4115659673E-02 after 892 steps, step: 0.23379E-02 mylbfgs> Energy and RMS force= -1038.326173 0.1009806552E-01 after 893 steps, step: 0.67987E-02 mylbfgs> Energy and RMS force= -1038.326219 0.3165155187E-02 after 894 steps, step: 0.28053E-02 mylbfgs> Energy and RMS force= -1038.326233 0.2573742187E-02 after 895 steps, step: 0.13127E-02 mylbfgs> Energy and RMS force= -1038.326255 0.3326567889E-02 after 896 steps, step: 0.29756E-02 mylbfgs> Energy and RMS force= -1038.326283 0.5261900135E-02 after 897 steps, step: 0.39388E-02 mylbfgs> Energy and RMS force= -1038.326315 0.3794741775E-02 after 898 steps, step: 0.42435E-02 mylbfgs> Energy and RMS force= -1038.326341 0.3107233942E-02 after 899 steps, step: 0.27209E-02 mylbfgs> Energy and RMS force= -1038.326368 0.3877306259E-02 after 900 steps, step: 0.32913E-02 mylbfgs> Energy and RMS force= -1038.326390 0.4136127832E-02 after 901 steps, step: 0.21582E-02 mylbfgs> Energy and RMS force= -1038.326417 0.3194370556E-02 after 902 steps, step: 0.30784E-02 mylbfgs> Energy and RMS force= -1038.326436 0.3860611955E-02 after 903 steps, step: 0.36139E-02 mylbfgs> Energy and RMS force= -1038.326450 0.2918770458E-02 after 904 steps, step: 0.15236E-02 mylbfgs> Energy and RMS force= -1038.326464 0.2703844698E-02 after 905 steps, step: 0.14989E-02 mylbfgs> Energy and RMS force= -1038.326485 0.3336265348E-02 after 906 steps, step: 0.25467E-02 mylbfgs> Energy and RMS force= -1038.326498 0.5199612498E-02 after 907 steps, step: 0.31515E-02 mylbfgs> Energy and RMS force= -1038.326515 0.2750180098E-02 after 908 steps, step: 0.62126E-03 mylbfgs> Energy and RMS force= -1038.326531 0.2533534241E-02 after 909 steps, step: 0.13532E-02 mylbfgs> Energy and RMS force= -1038.326546 0.2915424142E-02 after 910 steps, step: 0.18061E-02 mylbfgs> Energy and RMS force= -1038.326564 0.6010285524E-02 after 911 steps, step: 0.45458E-02 mylbfgs> Energy and RMS force= -1038.326586 0.2660039205E-02 after 912 steps, step: 0.25146E-02 mylbfgs> Energy and RMS force= -1038.326598 0.2211059205E-02 after 913 steps, step: 0.17024E-02 mylbfgs> Energy and RMS force= -1038.326617 0.3017179191E-02 after 914 steps, step: 0.25884E-02 mylbfgs> Energy and RMS force= -1038.326632 0.5726020419E-02 after 915 steps, step: 0.43539E-02 mylbfgs> Energy and RMS force= -1038.326654 0.3525056868E-02 after 916 steps, step: 0.21190E-02 mylbfgs> Energy and RMS force= -1038.326682 0.2800785971E-02 after 917 steps, step: 0.35235E-02 mylbfgs> Energy and RMS force= -1038.326701 0.3410347893E-02 after 918 steps, step: 0.28541E-02 mylbfgs> Energy and RMS force= -1038.326722 0.5540280116E-02 after 919 steps, step: 0.53528E-02 mylbfgs> Energy and RMS force= -1038.326745 0.2914859952E-02 after 920 steps, step: 0.15026E-02 mylbfgs> Energy and RMS force= -1038.326764 0.2863935136E-02 after 921 steps, step: 0.17505E-02 mylbfgs> Energy and RMS force= -1038.326784 0.3429175300E-02 after 922 steps, step: 0.24723E-02 mylbfgs> Energy and RMS force= -1038.326801 0.7347609726E-02 after 923 steps, step: 0.54702E-02 mylbfgs> Energy and RMS force= -1038.326830 0.3265353770E-02 after 924 steps, step: 0.25286E-02 mylbfgs> Energy and RMS force= -1038.326850 0.2741762853E-02 after 925 steps, step: 0.21626E-02 mylbfgs> Energy and RMS force= -1038.326869 0.3238660055E-02 after 926 steps, step: 0.32334E-02 mylbfgs> Energy and RMS force= -1038.326896 0.4656435122E-02 after 927 steps, step: 0.47118E-02 mylbfgs> Energy and RMS force= -1038.326919 0.4315477592E-02 after 928 steps, step: 0.68914E-02 mylbfgs> Energy and RMS force= -1038.326937 0.2383064933E-02 after 929 steps, step: 0.82423E-03 mylbfgs> Energy and RMS force= -1038.326954 0.2839647082E-02 after 930 steps, step: 0.11375E-02 mylbfgs> Energy and RMS force= -1038.326971 0.3632077398E-02 after 931 steps, step: 0.21630E-02 mylbfgs> Energy and RMS force= -1038.326996 0.4718638324E-02 after 932 steps, step: 0.58061E-02 mylbfgs> Energy and RMS force= -1038.327019 0.3120420198E-02 after 933 steps, step: 0.32231E-02 mylbfgs> Energy and RMS force= -1038.327035 0.2931182911E-02 after 934 steps, step: 0.25843E-02 mylbfgs> Energy and RMS force= -1038.327055 0.3438937356E-02 after 935 steps, step: 0.31720E-02 mylbfgs> Energy and RMS force= -1038.327071 0.5583074311E-02 after 936 steps, step: 0.41671E-02 mylbfgs> Energy and RMS force= -1038.327091 0.2790297980E-02 after 937 steps, step: 0.12381E-02 mylbfgs> Energy and RMS force= -1038.327106 0.2451746065E-02 after 938 steps, step: 0.15892E-02 mylbfgs> Energy and RMS force= -1038.327119 0.2920495999E-02 after 939 steps, step: 0.19835E-02 mylbfgs> Energy and RMS force= -1038.327140 0.5473774264E-02 after 940 steps, step: 0.51074E-02 mylbfgs> Energy and RMS force= -1038.327162 0.3077260793E-02 after 941 steps, step: 0.39172E-02 mylbfgs> Energy and RMS force= -1038.327175 0.2231211018E-02 after 942 steps, step: 0.13125E-02 mylbfgs> Energy and RMS force= -1038.327191 0.3014856769E-02 after 943 steps, step: 0.27808E-02 mylbfgs> Energy and RMS force= -1038.327203 0.4015986071E-02 after 944 steps, step: 0.23556E-02 mylbfgs> Energy and RMS force= -1038.327216 0.2940566379E-02 after 945 steps, step: 0.14651E-02 mylbfgs> Energy and RMS force= -1038.327239 0.2831057824E-02 after 946 steps, step: 0.40296E-02 mylbfgs> Energy and RMS force= -1038.327249 0.4041198038E-02 after 947 steps, step: 0.25794E-02 mylbfgs> Energy and RMS force= -1038.327260 0.3008018029E-02 after 948 steps, step: 0.11487E-02 mylbfgs> Energy and RMS force= -1038.327287 0.2514375076E-02 after 949 steps, step: 0.46344E-02 mylbfgs> Energy and RMS force= -1038.327300 0.3402304054E-02 after 950 steps, step: 0.23844E-02 mylbfgs> Energy and RMS force= -1038.327322 0.3070514959E-02 after 951 steps, step: 0.41872E-02 mylbfgs> Energy and RMS force= -1038.327339 0.7219449845E-02 after 952 steps, step: 0.73392E-02 mylbfgs> Energy and RMS force= -1038.327366 0.2625542482E-02 after 953 steps, step: 0.18256E-02 mylbfgs> Energy and RMS force= -1038.327378 0.2129212728E-02 after 954 steps, step: 0.91462E-03 mylbfgs> Energy and RMS force= -1038.327393 0.2636782423E-02 after 955 steps, step: 0.30848E-02 mylbfgs> Energy and RMS force= -1038.327402 0.6590013023E-02 after 956 steps, step: 0.48624E-02 mylbfgs> Energy and RMS force= -1038.327421 0.2569885435E-02 after 957 steps, step: 0.18046E-02 mylbfgs> Energy and RMS force= -1038.327431 0.1753359880E-02 after 958 steps, step: 0.20060E-02 mylbfgs> Energy and RMS force= -1038.327440 0.2155595011E-02 after 959 steps, step: 0.20879E-02 mylbfgs> Energy and RMS force= -1038.327455 0.2588020743E-02 after 960 steps, step: 0.31287E-02 mylbfgs> Energy and RMS force= -1038.327457 0.7351894371E-02 after 961 steps, step: 0.72184E-02 mylbfgs> Energy and RMS force= -1038.327484 0.2136425594E-02 after 962 steps, step: 0.12123E-02 mylbfgs> Energy and RMS force= -1038.327492 0.1923611164E-02 after 963 steps, step: 0.11860E-02 mylbfgs> Energy and RMS force= -1038.327507 0.2520006967E-02 after 964 steps, step: 0.20108E-02 mylbfgs> Energy and RMS force= -1038.327523 0.4368642687E-02 after 965 steps, step: 0.54457E-02 mylbfgs> Energy and RMS force= -1038.327541 0.2632414249E-02 after 966 steps, step: 0.51740E-02 mylbfgs> Energy and RMS force= -1038.327552 0.2005774635E-02 after 967 steps, step: 0.25220E-02 mylbfgs> Energy and RMS force= -1038.327567 0.2861931477E-02 after 968 steps, step: 0.34824E-02 mylbfgs> Energy and RMS force= -1038.327580 0.3769268485E-02 after 969 steps, step: 0.30087E-02 mylbfgs> Energy and RMS force= -1038.327599 0.3132285606E-02 after 970 steps, step: 0.31466E-02 mylbfgs> Energy and RMS force= -1038.327626 0.3987924010E-02 after 971 steps, step: 0.53242E-02 mylbfgs> Energy and RMS force= -1038.327645 0.3916107344E-02 after 972 steps, step: 0.40167E-02 mylbfgs> Energy and RMS force= -1038.327661 0.2994324669E-02 after 973 steps, step: 0.14686E-02 mylbfgs> Energy and RMS force= -1038.327688 0.2503115482E-02 after 974 steps, step: 0.44875E-02 mylbfgs> Energy and RMS force= -1038.327701 0.4770320656E-02 after 975 steps, step: 0.50251E-02 mylbfgs> Energy and RMS force= -1038.327717 0.2911989202E-02 after 976 steps, step: 0.28198E-02 mylbfgs> Energy and RMS force= -1038.327737 0.2313217566E-02 after 977 steps, step: 0.42234E-02 mylbfgs> Energy and RMS force= -1038.327750 0.2857170072E-02 after 978 steps, step: 0.24593E-02 mylbfgs> Energy and RMS force= -1038.327770 0.4198341826E-02 after 979 steps, step: 0.49760E-02 mylbfgs> Energy and RMS force= -1038.327788 0.2993361814E-02 after 980 steps, step: 0.19814E-02 mylbfgs> Energy and RMS force= -1038.327802 0.2465548540E-02 after 981 steps, step: 0.19432E-02 mylbfgs> Energy and RMS force= -1038.327818 0.2840018082E-02 after 982 steps, step: 0.31714E-02 mylbfgs> Energy and RMS force= -1038.327832 0.4182149461E-02 after 983 steps, step: 0.41323E-02 mylbfgs> Energy and RMS force= -1038.327848 0.2782358790E-02 after 984 steps, step: 0.35127E-02 mylbfgs> Energy and RMS force= -1038.327869 0.2617690072E-02 after 985 steps, step: 0.50255E-02 mylbfgs> Energy and RMS force= -1038.327883 0.3504210134E-02 after 986 steps, step: 0.31601E-02 mylbfgs> Energy and RMS force= -1038.327905 0.3061805625E-02 after 987 steps, step: 0.48018E-02 mylbfgs> Energy and RMS force= -1038.327926 0.5055880805E-02 after 988 steps, step: 0.64736E-02 mylbfgs> Energy and RMS force= -1038.327949 0.2778593524E-02 after 989 steps, step: 0.29666E-02 mylbfgs> Energy and RMS force= -1038.327963 0.2622054526E-02 after 990 steps, step: 0.19645E-02 mylbfgs> Energy and RMS force= -1038.327987 0.3567141323E-02 after 991 steps, step: 0.53454E-02 mylbfgs> Energy and RMS force= -1038.328000 0.6135531277E-02 after 992 steps, step: 0.76503E-02 mylbfgs> Energy and RMS force= -1038.328021 0.2733017917E-02 after 993 steps, step: 0.10836E-02 mylbfgs> Energy and RMS force= -1038.328035 0.2222480247E-02 after 994 steps, step: 0.22722E-02 mylbfgs> Energy and RMS force= -1038.328047 0.2499744112E-02 after 995 steps, step: 0.25168E-02 mylbfgs> Energy and RMS force= -1038.328068 0.4431553478E-02 after 996 steps, step: 0.53741E-02 mylbfgs> Energy and RMS force= -1038.328086 0.2866119841E-02 after 997 steps, step: 0.53111E-02 mylbfgs> Energy and RMS force= -1038.328098 0.2010567049E-02 after 998 steps, step: 0.68623E-03 mylbfgs> Energy and RMS force= -1038.328113 0.2605603429E-02 after 999 steps, step: 0.23137E-02 mylbfgs> Energy and RMS force= -1038.328126 0.4089673918E-02 after 1000 steps, step: 0.30514E-02 mylbfgs> Energy and RMS force= -1038.328142 0.3028253768E-02 after 1001 steps, step: 0.30598E-02 mylbfgs> Energy and RMS force= -1038.328164 0.3112615445E-02 after 1002 steps, step: 0.65147E-02 mylbfgs> Energy and RMS force= -1038.328176 0.3219636509E-02 after 1003 steps, step: 0.34624E-02 mylbfgs> Energy and RMS force= -1038.328187 0.2715982662E-02 after 1004 steps, step: 0.14842E-02 mylbfgs> Energy and RMS force= -1038.328212 0.4386546552E-02 after 1005 steps, step: 0.50840E-02 mylbfgs> Energy and RMS force= -1038.328224 0.4795782286E-02 after 1006 steps, step: 0.32974E-02 mylbfgs> Energy and RMS force= -1038.328235 0.2952680825E-02 after 1007 steps, step: 0.69598E-03 mylbfgs> Energy and RMS force= -1038.328255 0.2287025999E-02 after 1008 steps, step: 0.32147E-02 mylbfgs> Energy and RMS force= -1038.328270 0.2965945804E-02 after 1009 steps, step: 0.37467E-02 mylbfgs> Energy and RMS force= -1038.328281 0.7195618008E-02 after 1010 steps, step: 0.73495E-02 mylbfgs> Energy and RMS force= -1038.328305 0.2681579436E-02 after 1011 steps, step: 0.33193E-02 mylbfgs> Energy and RMS force= -1038.328316 0.2046512886E-02 after 1012 steps, step: 0.92460E-03 mylbfgs> Energy and RMS force= -1038.328329 0.2992027122E-02 after 1013 steps, step: 0.24193E-02 mylbfgs> Energy and RMS force= -1038.328332 0.7614725754E-02 after 1014 steps, step: 0.39101E-02 mylbfgs> Energy and RMS force= -1038.328348 0.2835145413E-02 after 1015 steps, step: 0.70620E-03 mylbfgs> Energy and RMS force= -1038.328356 0.2113454031E-02 after 1016 steps, step: 0.12676E-02 mylbfgs> Energy and RMS force= -1038.328366 0.2793839890E-02 after 1017 steps, step: 0.24983E-02 mylbfgs> Energy and RMS force= -1038.328379 0.3432994882E-02 after 1018 steps, step: 0.33862E-02 mylbfgs> Energy and RMS force= -1038.328387 0.6590508242E-02 after 1019 steps, step: 0.79754E-02 mylbfgs> Energy and RMS force= -1038.328403 0.2264271552E-02 after 1020 steps, step: 0.10163E-02 mylbfgs> Energy and RMS force= -1038.328410 0.2421185256E-02 after 1021 steps, step: 0.69080E-03 mylbfgs> Energy and RMS force= -1038.328420 0.3206192214E-02 after 1022 steps, step: 0.13526E-02 mylbfgs> Energy and RMS force= -1038.328422 0.9027534717E-02 after 1023 steps, step: 0.44034E-02 mylbfgs> Energy and RMS force= -1038.328441 0.2898561499E-02 after 1024 steps, step: 0.11440E-02 mylbfgs> Energy and RMS force= -1038.328450 0.2420510005E-02 after 1025 steps, step: 0.18584E-02 mylbfgs> Energy and RMS force= -1038.328461 0.3165242548E-02 after 1026 steps, step: 0.36994E-02 mylbfgs> Energy and RMS force= -1038.328477 0.3197434822E-02 after 1027 steps, step: 0.37681E-02 mylbfgs> Energy and RMS force= -1038.328453 0.1667110007E-01 after 1028 steps, step: 0.97805E-02 mylbfgs> Energy and RMS force= -1038.328508 0.2906180250E-02 after 1029 steps, step: 0.15035E-02 mylbfgs> Energy and RMS force= -1038.328514 0.2066260259E-02 after 1030 steps, step: 0.64895E-03 mylbfgs> Energy and RMS force= -1038.328527 0.2737565327E-02 after 1031 steps, step: 0.18261E-02 mylbfgs> Energy and RMS force= -1038.328529 0.8599976508E-02 after 1032 steps, step: 0.31574E-02 mylbfgs> Energy and RMS force= -1038.328544 0.3253911663E-02 after 1033 steps, step: 0.56387E-03 mylbfgs> Energy and RMS force= -1038.328553 0.2099651520E-02 after 1034 steps, step: 0.18165E-02 mylbfgs> Energy and RMS force= -1038.328563 0.2894733440E-02 after 1035 steps, step: 0.30353E-02 mylbfgs> Energy and RMS force= -1038.328577 0.3028170425E-02 after 1036 steps, step: 0.28984E-02 mylbfgs> Energy and RMS force= -1038.328594 0.8696972554E-02 after 1037 steps, step: 0.94558E-02 mylbfgs> Energy and RMS force= -1038.328617 0.3279843626E-02 after 1038 steps, step: 0.31980E-02 mylbfgs> Energy and RMS force= -1038.328626 0.2196092775E-02 after 1039 steps, step: 0.16588E-02 mylbfgs> Energy and RMS force= -1038.328638 0.2547230790E-02 after 1040 steps, step: 0.14090E-02 mylbfgs> Energy and RMS force= -1038.328645 0.6289609243E-02 after 1041 steps, step: 0.38643E-02 mylbfgs> Energy and RMS force= -1038.328659 0.3042908072E-02 after 1042 steps, step: 0.17097E-02 mylbfgs> Energy and RMS force= -1038.328670 0.2397542796E-02 after 1043 steps, step: 0.33867E-02 mylbfgs> Energy and RMS force= -1038.328678 0.2648476027E-02 after 1044 steps, step: 0.30407E-02 mylbfgs> Energy and RMS force= -1038.328691 0.5828656281E-02 after 1045 steps, step: 0.43556E-02 mylbfgs> Energy and RMS force= -1038.328705 0.2665054154E-02 after 1046 steps, step: 0.41610E-02 mylbfgs> Energy and RMS force= -1038.328712 0.2011299818E-02 after 1047 steps, step: 0.65731E-03 mylbfgs> Energy and RMS force= -1038.328720 0.2846804185E-02 after 1048 steps, step: 0.95804E-03 mylbfgs> Energy and RMS force= -1038.328729 0.3763671680E-02 after 1049 steps, step: 0.21504E-02 mylbfgs> Energy and RMS force= -1038.328738 0.2792081603E-02 after 1050 steps, step: 0.23454E-02 mylbfgs> Energy and RMS force= -1038.328750 0.3485881347E-02 after 1051 steps, step: 0.53526E-02 mylbfgs> Energy and RMS force= -1038.328753 0.3968526211E-02 after 1052 steps, step: 0.22625E-02 mylbfgs> Energy and RMS force= -1038.328758 0.2042992468E-02 after 1053 steps, step: 0.57554E-03 mylbfgs> Energy and RMS force= -1038.328763 0.1659169681E-02 after 1054 steps, step: 0.52113E-03 mylbfgs> Energy and RMS force= -1038.328769 0.2265472857E-02 after 1055 steps, step: 0.79545E-03 mylbfgs> Energy and RMS force= -1038.328777 0.2358481538E-02 after 1056 steps, step: 0.17059E-02 mylbfgs> Energy and RMS force= -1038.328784 0.6153183408E-02 after 1057 steps, step: 0.53517E-02 mylbfgs> Energy and RMS force= -1038.328797 0.2202940906E-02 after 1058 steps, step: 0.22353E-02 mylbfgs> Energy and RMS force= -1038.328802 0.1606306030E-02 after 1059 steps, step: 0.30196E-03 mylbfgs> Energy and RMS force= -1038.328808 0.2505601636E-02 after 1060 steps, step: 0.15626E-02 mylbfgs> Energy and RMS force= -1038.328812 0.3813562954E-02 after 1061 steps, step: 0.25203E-02 mylbfgs> Energy and RMS force= -1038.328818 0.1990198438E-02 after 1062 steps, step: 0.68523E-03 mylbfgs> Energy and RMS force= -1038.328825 0.1789711648E-02 after 1063 steps, step: 0.93730E-03 mylbfgs> Energy and RMS force= -1038.328829 0.1920424096E-02 after 1064 steps, step: 0.95425E-03 mylbfgs> Energy and RMS force= -1038.328830 0.7014716424E-02 after 1065 steps, step: 0.32056E-02 mylbfgs> Energy and RMS force= -1038.328841 0.1822520103E-02 after 1066 steps, step: 0.10547E-02 mylbfgs> Energy and RMS force= -1038.328844 0.1356165704E-02 after 1067 steps, step: 0.31658E-03 mylbfgs> Energy and RMS force= -1038.328849 0.1755469582E-02 after 1068 steps, step: 0.11874E-02 mylbfgs> Energy and RMS force= -1038.328856 0.2043637781E-02 after 1069 steps, step: 0.13701E-02 mylbfgs> Energy and RMS force= -1038.328852 0.8267712427E-02 after 1070 steps, step: 0.49287E-02 mylbfgs> Energy and RMS force= -1038.328870 0.1757837197E-02 after 1071 steps, step: 0.11418E-02 mylbfgs> Energy and RMS force= -1038.328873 0.1366150807E-02 after 1072 steps, step: 0.68811E-03 mylbfgs> Energy and RMS force= -1038.328879 0.1909076803E-02 after 1073 steps, step: 0.13396E-02 mylbfgs> Energy and RMS force= -1038.328884 0.4009874147E-02 after 1074 steps, step: 0.21003E-02 mylbfgs> Energy and RMS force= -1038.328891 0.2158475356E-02 after 1075 steps, step: 0.13787E-02 mylbfgs> Energy and RMS force= -1038.328897 0.1680080300E-02 after 1076 steps, step: 0.21971E-02 mylbfgs> Energy and RMS force= -1038.328902 0.2025950915E-02 after 1077 steps, step: 0.15919E-02 mylbfgs> Energy and RMS force= -1038.328908 0.3868649877E-02 after 1078 steps, step: 0.30832E-02 mylbfgs> Energy and RMS force= -1038.328916 0.1967161746E-02 after 1079 steps, step: 0.15817E-02 mylbfgs> Energy and RMS force= -1038.328920 0.1632650072E-02 after 1080 steps, step: 0.56488E-03 mylbfgs> Energy and RMS force= -1038.328926 0.2126094401E-02 after 1081 steps, step: 0.98209E-03 mylbfgs> Energy and RMS force= -1038.328930 0.3355350478E-02 after 1082 steps, step: 0.15328E-02 mylbfgs> Energy and RMS force= -1038.328936 0.2103518303E-02 after 1083 steps, step: 0.10221E-02 mylbfgs> Energy and RMS force= -1038.328944 0.2017733319E-02 after 1084 steps, step: 0.22733E-02 mylbfgs> Energy and RMS force= -1038.328949 0.2570967611E-02 after 1085 steps, step: 0.19732E-02 mylbfgs> Energy and RMS force= -1038.328956 0.2332910156E-02 after 1086 steps, step: 0.24042E-02 mylbfgs> Energy and RMS force= -1038.328963 0.1958606830E-02 after 1087 steps, step: 0.18650E-02 mylbfgs> Energy and RMS force= -1038.328969 0.2324280471E-02 after 1088 steps, step: 0.17930E-02 mylbfgs> Energy and RMS force= -1038.328973 0.2045707249E-02 after 1089 steps, step: 0.62246E-03 mylbfgs> Energy and RMS force= -1038.328978 0.1878925198E-02 after 1090 steps, step: 0.95616E-03 mylbfgs> Energy and RMS force= -1038.328983 0.3759056728E-02 after 1091 steps, step: 0.29558E-02 mylbfgs> Energy and RMS force= -1038.328988 0.1807516663E-02 after 1092 steps, step: 0.72239E-03 mylbfgs> Energy and RMS force= -1038.328991 0.1751735356E-02 after 1093 steps, step: 0.70832E-03 mylbfgs> Energy and RMS force= -1038.328997 0.2242368039E-02 after 1094 steps, step: 0.16530E-02 mylbfgs> Energy and RMS force= -1038.329002 0.4165657816E-02 after 1095 steps, step: 0.22052E-02 mylbfgs> Energy and RMS force= -1038.329009 0.2323276066E-02 after 1096 steps, step: 0.16844E-02 mylbfgs> Energy and RMS force= -1038.329015 0.1863713403E-02 after 1097 steps, step: 0.11426E-02 mylbfgs> Energy and RMS force= -1038.329022 0.2414677418E-02 after 1098 steps, step: 0.15999E-02 mylbfgs> Energy and RMS force= -1038.329029 0.4130211988E-02 after 1099 steps, step: 0.26179E-02 mylbfgs> Energy and RMS force= -1038.329037 0.2574151048E-02 after 1100 steps, step: 0.25746E-02 mylbfgs> Energy and RMS force= -1038.329044 0.1873216205E-02 after 1101 steps, step: 0.13085E-02 mylbfgs> Energy and RMS force= -1038.329051 0.2392201540E-02 after 1102 steps, step: 0.16864E-02 mylbfgs> Energy and RMS force= -1038.329056 0.3740441227E-02 after 1103 steps, step: 0.17430E-02 mylbfgs> Energy and RMS force= -1038.329062 0.2356057073E-02 after 1104 steps, step: 0.96095E-03 mylbfgs> Energy and RMS force= -1038.329070 0.1915815456E-02 after 1105 steps, step: 0.18327E-02 mylbfgs> Energy and RMS force= -1038.329074 0.2373184490E-02 after 1106 steps, step: 0.13419E-02 mylbfgs> Energy and RMS force= -1038.329081 0.2656402593E-02 after 1107 steps, step: 0.31023E-02 mylbfgs> Energy and RMS force= -1038.329088 0.2216380899E-02 after 1108 steps, step: 0.16903E-02 mylbfgs> Energy and RMS force= -1038.329095 0.2216801736E-02 after 1109 steps, step: 0.16217E-02 mylbfgs> Energy and RMS force= -1038.329101 0.3047385807E-02 after 1110 steps, step: 0.16116E-02 mylbfgs> Energy and RMS force= -1038.329107 0.2231359304E-02 after 1111 steps, step: 0.10084E-02 mylbfgs> Energy and RMS force= -1038.329114 0.2138025190E-02 after 1112 steps, step: 0.16657E-02 mylbfgs> Energy and RMS force= -1038.329121 0.2821403936E-02 after 1113 steps, step: 0.23145E-02 mylbfgs> Energy and RMS force= -1038.329129 0.2619730651E-02 after 1114 steps, step: 0.26664E-02 mylbfgs> Energy and RMS force= -1038.329137 0.2203270402E-02 after 1115 steps, step: 0.22870E-02 mylbfgs> Energy and RMS force= -1038.329146 0.2791679920E-02 after 1116 steps, step: 0.29314E-02 mylbfgs> Energy and RMS force= -1038.329153 0.2647597971E-02 after 1117 steps, step: 0.15847E-02 mylbfgs> Energy and RMS force= -1038.329163 0.2590609203E-02 after 1118 steps, step: 0.16456E-02 mylbfgs> Energy and RMS force= -1038.329177 0.3526622595E-02 after 1119 steps, step: 0.38530E-02 mylbfgs> Energy and RMS force= -1038.329187 0.3323986595E-02 after 1120 steps, step: 0.38933E-02 mylbfgs> Energy and RMS force= -1038.329196 0.2359594134E-02 after 1121 steps, step: 0.16181E-02 mylbfgs> Energy and RMS force= -1038.329205 0.2327226355E-02 after 1122 steps, step: 0.26048E-02 mylbfgs> Energy and RMS force= -1038.329211 0.4333233309E-02 after 1123 steps, step: 0.26562E-02 mylbfgs> Energy and RMS force= -1038.329218 0.2374518542E-02 after 1124 steps, step: 0.12463E-02 mylbfgs> Energy and RMS force= -1038.329226 0.1936604521E-02 after 1125 steps, step: 0.18906E-02 mylbfgs> Energy and RMS force= -1038.329231 0.2272358539E-02 after 1126 steps, step: 0.13516E-02 mylbfgs> Energy and RMS force= -1038.329237 0.4508832325E-02 after 1127 steps, step: 0.37060E-02 mylbfgs> Energy and RMS force= -1038.329245 0.2036804961E-02 after 1128 steps, step: 0.11699E-02 mylbfgs> Energy and RMS force= -1038.329251 0.2022937651E-02 after 1129 steps, step: 0.98545E-03 mylbfgs> Energy and RMS force= -1038.329257 0.2311884458E-02 after 1130 steps, step: 0.15617E-02 mylbfgs> Energy and RMS force= -1038.329268 0.2815475082E-02 after 1131 steps, step: 0.28710E-02 mylbfgs> Energy and RMS force= -1038.329272 0.5957683599E-02 after 1132 steps, step: 0.60134E-02 mylbfgs> Energy and RMS force= -1038.329285 0.1925241597E-02 after 1133 steps, step: 0.11620E-02 mylbfgs> Energy and RMS force= -1038.329290 0.1844195965E-02 after 1134 steps, step: 0.84230E-03 mylbfgs> Energy and RMS force= -1038.329297 0.2577476245E-02 after 1135 steps, step: 0.22899E-02 mylbfgs> Energy and RMS force= -1038.329303 0.5449437018E-02 after 1136 steps, step: 0.45098E-02 mylbfgs> Energy and RMS force= -1038.329314 0.2456290170E-02 after 1137 steps, step: 0.13920E-02 mylbfgs> Energy and RMS force= -1038.329322 0.2154787869E-02 after 1138 steps, step: 0.20695E-02 mylbfgs> Energy and RMS force= -1038.329329 0.2684918965E-02 after 1139 steps, step: 0.24977E-02 mylbfgs> Energy and RMS force= -1038.329336 0.5898967638E-02 after 1140 steps, step: 0.43590E-02 mylbfgs> Energy and RMS force= -1038.329348 0.2593205406E-02 after 1141 steps, step: 0.20799E-02 mylbfgs> Energy and RMS force= -1038.329356 0.2030105653E-02 after 1142 steps, step: 0.10807E-02 mylbfgs> Energy and RMS force= -1038.329363 0.2391604756E-02 after 1143 steps, step: 0.17184E-02 mylbfgs> Energy and RMS force= -1038.329374 0.2675824604E-02 after 1144 steps, step: 0.29382E-02 mylbfgs> Energy and RMS force= -1038.329355 0.1224391331E-01 after 1145 steps, step: 0.72048E-02 mylbfgs> Energy and RMS force= -1038.329389 0.2099943146E-02 after 1146 steps, step: 0.17492E-02 mylbfgs> Energy and RMS force= -1038.329393 0.1718790367E-02 after 1147 steps, step: 0.46265E-03 mylbfgs> Energy and RMS force= -1038.329402 0.2222762524E-02 after 1148 steps, step: 0.21947E-02 mylbfgs> Energy and RMS force= -1038.329412 0.2550250021E-02 after 1149 steps, step: 0.27443E-02 mylbfgs> Energy and RMS force= -1038.329403 0.1046130979E-01 after 1150 steps, step: 0.76039E-02 mylbfgs> Energy and RMS force= -1038.329430 0.2257526688E-02 after 1151 steps, step: 0.11554E-02 mylbfgs> Energy and RMS force= -1038.329434 0.1683064686E-02 after 1152 steps, step: 0.29195E-03 mylbfgs> Energy and RMS force= -1038.329442 0.2568675860E-02 after 1153 steps, step: 0.19175E-02 mylbfgs> Energy and RMS force= -1038.329449 0.4510903989E-02 after 1154 steps, step: 0.27664E-02 mylbfgs> Energy and RMS force= -1038.329458 0.2658883009E-02 after 1155 steps, step: 0.19625E-02 mylbfgs> Energy and RMS force= -1038.329467 0.2012291519E-02 after 1156 steps, step: 0.33480E-02 mylbfgs> Energy and RMS force= -1038.329473 0.2333130811E-02 after 1157 steps, step: 0.18621E-02 mylbfgs> Energy and RMS force= -1038.329487 0.3692530602E-02 after 1158 steps, step: 0.50041E-02 mylbfgs> Energy and RMS force= -1038.329487 0.7698314722E-02 after 1159 steps, step: 0.69413E-02 mylbfgs> Energy and RMS force= -1038.329503 0.2191007116E-02 after 1160 steps, step: 0.23644E-02 mylbfgs> Energy and RMS force= -1038.329508 0.1806013004E-02 after 1161 steps, step: 0.36140E-03 mylbfgs> Energy and RMS force= -1038.329516 0.2449952452E-02 after 1162 steps, step: 0.11369E-02 mylbfgs> Energy and RMS force= -1038.329526 0.2902068571E-02 after 1163 steps, step: 0.30931E-02 mylbfgs> Energy and RMS force= -1038.329519 0.9311178668E-02 after 1164 steps, step: 0.81998E-02 mylbfgs> Energy and RMS force= -1038.329543 0.2060855070E-02 after 1165 steps, step: 0.11159E-02 mylbfgs> Energy and RMS force= -1038.329546 0.1656663728E-02 after 1166 steps, step: 0.70430E-03 mylbfgs> Energy and RMS force= -1038.329554 0.2439194636E-02 after 1167 steps, step: 0.25088E-02 mylbfgs> Energy and RMS force= -1038.329560 0.4771508257E-02 after 1168 steps, step: 0.30134E-02 mylbfgs> Energy and RMS force= -1038.329569 0.2764149119E-02 after 1169 steps, step: 0.21184E-02 mylbfgs> Energy and RMS force= -1038.329579 0.2121514953E-02 after 1170 steps, step: 0.22463E-02 mylbfgs> Energy and RMS force= -1038.329586 0.2568999612E-02 after 1171 steps, step: 0.18381E-02 mylbfgs> Energy and RMS force= -1038.329596 0.5077412061E-02 after 1172 steps, step: 0.43149E-02 mylbfgs> Energy and RMS force= -1038.329608 0.2834980557E-02 after 1173 steps, step: 0.27606E-02 mylbfgs> Energy and RMS force= -1038.329617 0.2323842338E-02 after 1174 steps, step: 0.18430E-02 mylbfgs> Energy and RMS force= -1038.329627 0.2903703586E-02 after 1175 steps, step: 0.30438E-02 mylbfgs> Energy and RMS force= -1038.329634 0.4949608278E-02 after 1176 steps, step: 0.36035E-02 mylbfgs> Energy and RMS force= -1038.329643 0.2665390103E-02 after 1177 steps, step: 0.13685E-02 mylbfgs> Energy and RMS force= -1038.329653 0.2344841327E-02 after 1178 steps, step: 0.22849E-02 mylbfgs> Energy and RMS force= -1038.329660 0.2829299334E-02 after 1179 steps, step: 0.24291E-02 mylbfgs> Energy and RMS force= -1038.329678 0.3238850659E-02 after 1180 steps, step: 0.52657E-02 mylbfgs> Energy and RMS force= -1038.329636 0.1635159156E-01 after 1181 steps, step: 0.11596E-01 mylbfgs> Energy and RMS force= -1038.329699 0.2638967222E-02 after 1182 steps, step: 0.37565E-02 mylbfgs> Energy and RMS force= -1038.329704 0.1891459964E-02 after 1183 steps, step: 0.41144E-03 mylbfgs> Energy and RMS force= -1038.329715 0.2344076601E-02 after 1184 steps, step: 0.27082E-02 mylbfgs> Energy and RMS force= -1038.329724 0.3794591270E-02 after 1185 steps, step: 0.29812E-02 mylbfgs> Energy and RMS force= -1038.329735 0.2447326392E-02 after 1186 steps, step: 0.48830E-02 mylbfgs> Energy and RMS force= -1038.329744 0.1957375340E-02 after 1187 steps, step: 0.33986E-02 mylbfgs> Energy and RMS force= -1038.329754 0.3703432224E-02 after 1188 steps, step: 0.39989E-02 mylbfgs> Energy and RMS force= -1038.329762 0.3699638148E-02 after 1189 steps, step: 0.30957E-02 mylbfgs> Energy and RMS force= -1038.329769 0.2447858707E-02 after 1190 steps, step: 0.98080E-03 mylbfgs> Energy and RMS force= -1038.329779 0.2253991606E-02 after 1191 steps, step: 0.20967E-02 mylbfgs> Energy and RMS force= -1038.329786 0.2580079692E-02 after 1192 steps, step: 0.21040E-02 mylbfgs> Energy and RMS force= -1038.329802 0.2924342908E-02 after 1193 steps, step: 0.76146E-02 mylbfgs> Energy and RMS force= -1038.329799 0.8724326471E-02 after 1194 steps, step: 0.52106E-02 mylbfgs> Energy and RMS force= -1038.329816 0.2552810683E-02 after 1195 steps, step: 0.19315E-02 mylbfgs> Energy and RMS force= -1038.329821 0.1856612746E-02 after 1196 steps, step: 0.83337E-03 mylbfgs> Energy and RMS force= -1038.329831 0.2592719570E-02 after 1197 steps, step: 0.15955E-02 mylbfgs> Energy and RMS force= -1038.329841 0.2828209798E-02 after 1198 steps, step: 0.38050E-02 mylbfgs> Energy and RMS force= -1038.329843 0.9629601467E-02 after 1199 steps, step: 0.86022E-02 mylbfgs> Energy and RMS force= -1038.329866 0.2693139806E-02 after 1200 steps, step: 0.15089E-02 mylbfgs> Energy and RMS force= -1038.329874 0.1947319205E-02 after 1201 steps, step: 0.15172E-02 mylbfgs> Energy and RMS force= -1038.329884 0.2605055857E-02 after 1202 steps, step: 0.29744E-02 mylbfgs> Energy and RMS force= -1038.329896 0.3849793928E-02 after 1203 steps, step: 0.45390E-02 mylbfgs> Energy and RMS force= -1038.329909 0.3258414748E-02 after 1204 steps, step: 0.78797E-02 mylbfgs> Energy and RMS force= -1038.329917 0.1990966974E-02 after 1205 steps, step: 0.13687E-02 mylbfgs> Energy and RMS force= -1038.329924 0.2243045637E-02 after 1206 steps, step: 0.70095E-03 mylbfgs> Energy and RMS force= -1038.329931 0.3017337281E-02 after 1207 steps, step: 0.17613E-02 mylbfgs> Energy and RMS force= -1038.329941 0.2397979092E-02 after 1208 steps, step: 0.32199E-02 mylbfgs> Energy and RMS force= -1038.329949 0.3325055085E-02 after 1209 steps, step: 0.44330E-02 mylbfgs> Energy and RMS force= -1038.329956 0.2269857857E-02 after 1210 steps, step: 0.33188E-02 mylbfgs> Energy and RMS force= -1038.329963 0.2165734786E-02 after 1211 steps, step: 0.12433E-02 mylbfgs> Energy and RMS force= -1038.329974 0.3972852896E-02 after 1212 steps, step: 0.37002E-02 mylbfgs> Energy and RMS force= -1038.329984 0.2940754795E-02 after 1213 steps, step: 0.33337E-02 mylbfgs> Energy and RMS force= -1038.329990 0.2165240451E-02 after 1214 steps, step: 0.10264E-02 mylbfgs> Energy and RMS force= -1038.329999 0.2376102992E-02 after 1215 steps, step: 0.22091E-02 mylbfgs> Energy and RMS force= -1038.330005 0.3936047980E-02 after 1216 steps, step: 0.35111E-02 mylbfgs> Energy and RMS force= -1038.330012 0.2473405370E-02 after 1217 steps, step: 0.14961E-02 mylbfgs> Energy and RMS force= -1038.330020 0.2022861370E-02 after 1218 steps, step: 0.28073E-02 mylbfgs> Energy and RMS force= -1038.330025 0.2593594449E-02 after 1219 steps, step: 0.18519E-02 mylbfgs> Energy and RMS force= -1038.330035 0.2547227143E-02 after 1220 steps, step: 0.30535E-02 mylbfgs> Energy and RMS force= -1038.330042 0.6581637197E-02 after 1221 steps, step: 0.45089E-02 mylbfgs> Energy and RMS force= -1038.330056 0.2459366592E-02 after 1222 steps, step: 0.25535E-02 mylbfgs> Energy and RMS force= -1038.330063 0.1886328258E-02 after 1223 steps, step: 0.11212E-02 mylbfgs> Energy and RMS force= -1038.330070 0.2359670322E-02 after 1224 steps, step: 0.20246E-02 mylbfgs> Energy and RMS force= -1038.330077 0.5466995053E-02 after 1225 steps, step: 0.45027E-02 mylbfgs> Energy and RMS force= -1038.330088 0.2403056215E-02 after 1226 steps, step: 0.26584E-02 mylbfgs> Energy and RMS force= -1038.330094 0.1777531573E-02 after 1227 steps, step: 0.18797E-02 mylbfgs> Energy and RMS force= -1038.330101 0.2114854653E-02 after 1228 steps, step: 0.21729E-02 mylbfgs> Energy and RMS force= -1038.330108 0.3875544376E-02 after 1229 steps, step: 0.34772E-02 mylbfgs> Energy and RMS force= -1038.330116 0.2215695004E-02 after 1230 steps, step: 0.32450E-02 mylbfgs> Energy and RMS force= -1038.330123 0.1821799566E-02 after 1231 steps, step: 0.17036E-02 mylbfgs> Energy and RMS force= -1038.330131 0.2856481938E-02 after 1232 steps, step: 0.25606E-02 mylbfgs> Energy and RMS force= -1038.330139 0.3081927835E-02 after 1233 steps, step: 0.26265E-02 mylbfgs> Energy and RMS force= -1038.330146 0.2410180350E-02 after 1234 steps, step: 0.22555E-02 mylbfgs> Energy and RMS force= -1038.330156 0.4056096613E-02 after 1235 steps, step: 0.52013E-02 mylbfgs> Energy and RMS force= -1038.330163 0.2874754067E-02 after 1236 steps, step: 0.15707E-02 mylbfgs> Energy and RMS force= -1038.330169 0.2529317624E-02 after 1237 steps, step: 0.83317E-03 mylbfgs> Energy and RMS force= -1038.330181 0.3845385843E-02 after 1238 steps, step: 0.42194E-02 mylbfgs> Energy and RMS force= -1038.330186 0.4349412755E-02 after 1239 steps, step: 0.30442E-02 mylbfgs> Energy and RMS force= -1038.330191 0.2221456935E-02 after 1240 steps, step: 0.64065E-03 mylbfgs> Energy and RMS force= -1038.330197 0.1631975860E-02 after 1241 steps, step: 0.12051E-02 mylbfgs> Energy and RMS force= -1038.330203 0.2205141142E-02 after 1242 steps, step: 0.23355E-02 mylbfgs> Energy and RMS force= -1038.330213 0.2464603503E-02 after 1243 steps, step: 0.30649E-02 mylbfgs> Energy and RMS force= -1038.330201 0.1161004436E-01 after 1244 steps, step: 0.87599E-02 mylbfgs> Energy and RMS force= -1038.330229 0.2262481481E-02 after 1245 steps, step: 0.20331E-02 mylbfgs> Energy and RMS force= -1038.330233 0.1503610399E-02 after 1246 steps, step: 0.43545E-03 mylbfgs> Energy and RMS force= -1038.330240 0.1853778987E-02 after 1247 steps, step: 0.19514E-02 mylbfgs> Energy and RMS force= -1038.330247 0.2236805416E-02 after 1248 steps, step: 0.20779E-02 mylbfgs> Energy and RMS force= -1038.330253 0.4186436550E-02 after 1249 steps, step: 0.69101E-02 mylbfgs> Energy and RMS force= -1038.330262 0.1939409865E-02 after 1250 steps, step: 0.48313E-03 mylbfgs> Energy and RMS force= -1038.330266 0.1916678471E-02 after 1251 steps, step: 0.10551E-02 mylbfgs> Energy and RMS force= -1038.330273 0.2539093810E-02 after 1252 steps, step: 0.17478E-02 mylbfgs> Energy and RMS force= -1038.330276 0.5686768126E-02 after 1253 steps, step: 0.39898E-02 mylbfgs> Energy and RMS force= -1038.330285 0.1951937702E-02 after 1254 steps, step: 0.78721E-03 mylbfgs> Energy and RMS force= -1038.330289 0.1689562585E-02 after 1255 steps, step: 0.15255E-02 mylbfgs> Energy and RMS force= -1038.330294 0.2141497676E-02 after 1256 steps, step: 0.23535E-02 mylbfgs> Energy and RMS force= -1038.330304 0.2886375589E-02 after 1257 steps, step: 0.37392E-02 mylbfgs> Energy and RMS force= -1038.330309 0.4346984097E-02 after 1258 steps, step: 0.64108E-02 mylbfgs> Energy and RMS force= -1038.330317 0.1700401729E-02 after 1259 steps, step: 0.16443E-02 mylbfgs> Energy and RMS force= -1038.330321 0.1822939703E-02 after 1260 steps, step: 0.60362E-03 mylbfgs> Energy and RMS force= -1038.330327 0.2235058771E-02 after 1261 steps, step: 0.94717E-03 mylbfgs> Energy and RMS force= -1038.330333 0.4294939184E-02 after 1262 steps, step: 0.24750E-02 mylbfgs> Energy and RMS force= -1038.330341 0.1897147116E-02 after 1263 steps, step: 0.37658E-02 mylbfgs> Energy and RMS force= -1038.330345 0.1538536124E-02 after 1264 steps, step: 0.22160E-02 mylbfgs> Energy and RMS force= -1038.330351 0.2029134152E-02 after 1265 steps, step: 0.26605E-02 mylbfgs> Energy and RMS force= -1038.330356 0.3271593527E-02 after 1266 steps, step: 0.25760E-02 mylbfgs> Energy and RMS force= -1038.330362 0.1930735037E-02 after 1267 steps, step: 0.15560E-02 mylbfgs> Energy and RMS force= -1038.330367 0.1482230291E-02 after 1268 steps, step: 0.84413E-03 mylbfgs> Energy and RMS force= -1038.330372 0.2339418948E-02 after 1269 steps, step: 0.11853E-02 mylbfgs> Energy and RMS force= -1038.330376 0.2497730189E-02 after 1270 steps, step: 0.13377E-02 mylbfgs> Energy and RMS force= -1038.330381 0.1936301592E-02 after 1271 steps, step: 0.20299E-02 mylbfgs> Energy and RMS force= -1038.330388 0.2806138487E-02 after 1272 steps, step: 0.48774E-02 mylbfgs> Energy and RMS force= -1038.330392 0.2765213195E-02 after 1273 steps, step: 0.23254E-02 mylbfgs> Energy and RMS force= -1038.330396 0.2088962667E-02 after 1274 steps, step: 0.41640E-03 mylbfgs> Energy and RMS force= -1038.330405 0.1726933174E-02 after 1275 steps, step: 0.21670E-02 mylbfgs> Energy and RMS force= -1038.330409 0.2386614312E-02 after 1276 steps, step: 0.18138E-02 mylbfgs> Energy and RMS force= -1038.330415 0.2057985449E-02 after 1277 steps, step: 0.30894E-02 mylbfgs> Energy and RMS force= -1038.330421 0.4090108225E-02 after 1278 steps, step: 0.57094E-02 mylbfgs> Energy and RMS force= -1038.330428 0.1592347257E-02 after 1279 steps, step: 0.97933E-03 mylbfgs> Energy and RMS force= -1038.330431 0.1452830185E-02 after 1280 steps, step: 0.44903E-03 mylbfgs> Energy and RMS force= -1038.330437 0.1899854123E-02 after 1281 steps, step: 0.12151E-02 mylbfgs> Energy and RMS force= -1038.330437 0.5499647295E-02 after 1282 steps, step: 0.27630E-02 mylbfgs> Energy and RMS force= -1038.330445 0.1867646651E-02 after 1283 steps, step: 0.86825E-03 mylbfgs> Energy and RMS force= -1038.330448 0.1271517248E-02 after 1284 steps, step: 0.10077E-02 mylbfgs> Energy and RMS force= -1038.330452 0.1716274354E-02 after 1285 steps, step: 0.24096E-02 mylbfgs> Energy and RMS force= -1038.330458 0.1954790052E-02 after 1286 steps, step: 0.23559E-02 mylbfgs> Energy and RMS force= -1038.330457 0.6103869376E-02 after 1287 steps, step: 0.59078E-02 mylbfgs> Energy and RMS force= -1038.330468 0.1429132387E-02 after 1288 steps, step: 0.11664E-02 mylbfgs> Energy and RMS force= -1038.330470 0.1238401451E-02 after 1289 steps, step: 0.10092E-02 mylbfgs> Energy and RMS force= -1038.330475 0.1590273348E-02 after 1290 steps, step: 0.12716E-02 mylbfgs> Energy and RMS force= -1038.330478 0.3478881140E-02 after 1291 steps, step: 0.19133E-02 mylbfgs> Energy and RMS force= -1038.330484 0.1814192722E-02 after 1292 steps, step: 0.18167E-02 mylbfgs> Energy and RMS force= -1038.330489 0.1532182400E-02 after 1293 steps, step: 0.28334E-02 mylbfgs> Energy and RMS force= -1038.330495 0.1867169737E-02 after 1294 steps, step: 0.26890E-02 mylbfgs> Energy and RMS force= -1038.330500 0.3396355411E-02 after 1295 steps, step: 0.37005E-02 mylbfgs> Energy and RMS force= -1038.330506 0.1778930297E-02 after 1296 steps, step: 0.17849E-02 mylbfgs> Energy and RMS force= -1038.330510 0.1413396056E-02 after 1297 steps, step: 0.50049E-03 mylbfgs> Energy and RMS force= -1038.330514 0.1989937555E-02 after 1298 steps, step: 0.81713E-03 mylbfgs> Energy and RMS force= -1038.330519 0.2332557497E-02 after 1299 steps, step: 0.14620E-02 mylbfgs> Energy and RMS force= -1038.330524 0.1935539988E-02 after 1300 steps, step: 0.22537E-02 mylbfgs> Energy and RMS force= -1038.330530 0.3525369336E-02 after 1301 steps, step: 0.50570E-02 mylbfgs> Energy and RMS force= -1038.330536 0.1907870008E-02 after 1302 steps, step: 0.20657E-02 mylbfgs> Energy and RMS force= -1038.330539 0.1609922226E-02 after 1303 steps, step: 0.57054E-03 mylbfgs> Energy and RMS force= -1038.330545 0.1703702435E-02 after 1304 steps, step: 0.22939E-02 mylbfgs> Energy and RMS force= -1038.330548 0.3423656726E-02 after 1305 steps, step: 0.28229E-02 mylbfgs> Energy and RMS force= -1038.330552 0.1724267510E-02 after 1306 steps, step: 0.37751E-03 mylbfgs> Energy and RMS force= -1038.330556 0.1285728015E-02 after 1307 steps, step: 0.13697E-02 mylbfgs> Energy and RMS force= -1038.330560 0.1641020614E-02 after 1308 steps, step: 0.16517E-02 mylbfgs> Energy and RMS force= -1038.330566 0.2671665181E-02 after 1309 steps, step: 0.28986E-02 mylbfgs> Energy and RMS force= -1038.330571 0.2222478560E-02 after 1310 steps, step: 0.40173E-02 mylbfgs> Energy and RMS force= -1038.330575 0.1341841190E-02 after 1311 steps, step: 0.30952E-03 mylbfgs> Energy and RMS force= -1038.330580 0.1715111715E-02 after 1312 steps, step: 0.75711E-03 mylbfgs> Energy and RMS force= -1038.330585 0.2236592336E-02 after 1313 steps, step: 0.15061E-02 mylbfgs> Energy and RMS force= -1038.330591 0.1859539750E-02 after 1314 steps, step: 0.31962E-02 mylbfgs> Energy and RMS force= -1038.330595 0.2767884376E-02 after 1315 steps, step: 0.27643E-02 mylbfgs> Energy and RMS force= -1038.330599 0.1685390574E-02 after 1316 steps, step: 0.14488E-02 mylbfgs> Energy and RMS force= -1038.330603 0.1610234848E-02 after 1317 steps, step: 0.11682E-02 mylbfgs> Energy and RMS force= -1038.330608 0.1811647505E-02 after 1318 steps, step: 0.16216E-02 mylbfgs> Energy and RMS force= -1038.330612 0.3660082255E-02 after 1319 steps, step: 0.30149E-02 mylbfgs> Energy and RMS force= -1038.330617 0.1530484351E-02 after 1320 steps, step: 0.69856E-03 mylbfgs> Energy and RMS force= -1038.330620 0.1335231349E-02 after 1321 steps, step: 0.74349E-03 mylbfgs> Energy and RMS force= -1038.330624 0.1604841059E-02 after 1322 steps, step: 0.14646E-02 mylbfgs> Energy and RMS force= -1038.330628 0.3209292177E-02 after 1323 steps, step: 0.25579E-02 mylbfgs> Energy and RMS force= -1038.330632 0.1447731304E-02 after 1324 steps, step: 0.15774E-02 mylbfgs> Energy and RMS force= -1038.330635 0.1153212540E-02 after 1325 steps, step: 0.93264E-03 mylbfgs> Energy and RMS force= -1038.330638 0.1479344056E-02 after 1326 steps, step: 0.11064E-02 mylbfgs> Energy and RMS force= -1038.330641 0.2330004739E-02 after 1327 steps, step: 0.17358E-02 mylbfgs> Energy and RMS force= -1038.330646 0.1543917955E-02 after 1328 steps, step: 0.15628E-02 mylbfgs> Energy and RMS force= -1038.330650 0.1231770366E-02 after 1329 steps, step: 0.12846E-02 mylbfgs> Energy and RMS force= -1038.330654 0.2268022548E-02 after 1330 steps, step: 0.21554E-02 mylbfgs> Energy and RMS force= -1038.330657 0.1806955318E-02 after 1331 steps, step: 0.12083E-02 mylbfgs> Energy and RMS force= -1038.330660 0.1452767840E-02 after 1332 steps, step: 0.86851E-03 mylbfgs> Energy and RMS force= -1038.330665 0.2198269695E-02 after 1333 steps, step: 0.24723E-02 mylbfgs> Energy and RMS force= -1038.330667 0.1897626690E-02 after 1334 steps, step: 0.11667E-02 mylbfgs> Energy and RMS force= -1038.330669 0.1410992754E-02 after 1335 steps, step: 0.29652E-03 mylbfgs> Energy and RMS force= -1038.330674 0.1242003760E-02 after 1336 steps, step: 0.12869E-02 mylbfgs> Energy and RMS force= -1038.330676 0.1633497546E-02 after 1337 steps, step: 0.11053E-02 mylbfgs> Energy and RMS force= -1038.330679 0.1488333775E-02 after 1338 steps, step: 0.16548E-02 mylbfgs> Energy and RMS force= -1038.330683 0.3043209740E-02 after 1339 steps, step: 0.34753E-02 mylbfgs> Energy and RMS force= -1038.330688 0.1307348408E-02 after 1340 steps, step: 0.12330E-02 mylbfgs> Energy and RMS force= -1038.330690 0.1134138009E-02 after 1341 steps, step: 0.29362E-03 mylbfgs> Energy and RMS force= -1038.330694 0.1493732433E-02 after 1342 steps, step: 0.99460E-03 mylbfgs> Energy and RMS force= -1038.330696 0.3437054648E-02 after 1343 steps, step: 0.21288E-02 mylbfgs> Energy and RMS force= -1038.330700 0.1422122864E-02 after 1344 steps, step: 0.10600E-02 mylbfgs> Energy and RMS force= -1038.330702 0.1023193424E-02 after 1345 steps, step: 0.12629E-02 mylbfgs> Energy and RMS force= -1038.330705 0.1269590201E-02 after 1346 steps, step: 0.16339E-02 mylbfgs> Energy and RMS force= -1038.330709 0.1665444729E-02 after 1347 steps, step: 0.21719E-02 mylbfgs> Energy and RMS force= -1038.330710 0.3351424575E-02 after 1348 steps, step: 0.36090E-02 mylbfgs> Energy and RMS force= -1038.330715 0.1037695997E-02 after 1349 steps, step: 0.86541E-03 mylbfgs> Energy and RMS force= -1038.330717 0.1033010861E-02 after 1350 steps, step: 0.55510E-03 mylbfgs> Energy and RMS force= -1038.330720 0.1384649011E-02 after 1351 steps, step: 0.59040E-03 mylbfgs> Energy and RMS force= -1038.330723 0.2636090601E-02 after 1352 steps, step: 0.17174E-02 mylbfgs> Energy and RMS force= -1038.330727 0.1400198353E-02 after 1353 steps, step: 0.19309E-02 mylbfgs> Energy and RMS force= -1038.330730 0.1067561252E-02 after 1354 steps, step: 0.17608E-02 mylbfgs> Energy and RMS force= -1038.330733 0.1473893063E-02 after 1355 steps, step: 0.24668E-02 mylbfgs> Energy and RMS force= -1038.330735 0.1926154264E-02 after 1356 steps, step: 0.16961E-02 mylbfgs> Energy and RMS force= -1038.330738 0.1275667432E-02 after 1357 steps, step: 0.46094E-03 mylbfgs> Energy and RMS force= -1038.330741 0.1135838136E-02 after 1358 steps, step: 0.57462E-03 mylbfgs> Energy and RMS force= -1038.330743 0.1487563604E-02 after 1359 steps, step: 0.61430E-03 mylbfgs> Energy and RMS force= -1038.330745 0.1280745704E-02 after 1360 steps, step: 0.82103E-03 mylbfgs> Energy and RMS force= -1038.330748 0.2629749645E-02 after 1361 steps, step: 0.27619E-02 mylbfgs> Energy and RMS force= -1038.330750 0.1074616049E-02 after 1362 steps, step: 0.75805E-03 mylbfgs> Energy and RMS force= -1038.330752 0.9907476686E-03 after 1363 steps, step: 0.32997E-03 mylbfgs> Energy and RMS force= -1038.330755 0.1373786524E-02 after 1364 steps, step: 0.15442E-02 mylbfgs> Energy and RMS force= -1038.330755 0.3523310290E-02 after 1365 steps, step: 0.19915E-02 mylbfgs> Energy and RMS force= -1038.330759 0.1189148465E-02 after 1366 steps, step: 0.32941E-03 mylbfgs> Energy and RMS force= -1038.330761 0.8424125355E-03 after 1367 steps, step: 0.35543E-03 mylbfgs> Energy and RMS force= -1038.330763 0.1103284107E-02 after 1368 steps, step: 0.95819E-03 mylbfgs> Energy and RMS force= -1038.330765 0.1221239262E-02 after 1369 steps, step: 0.12532E-02 mylbfgs> Energy and RMS force= -1038.330765 0.3308543835E-02 after 1370 steps, step: 0.30079E-02 mylbfgs> Energy and RMS force= -1038.330770 0.8321314850E-03 after 1371 steps, step: 0.61334E-03 mylbfgs> Energy and RMS force= -1038.330770 0.7488521043E-03 after 1372 steps, step: 0.19304E-03 mylbfgs> Energy and RMS force= -1038.330772 0.9845991629E-03 after 1373 steps, step: 0.38032E-03 mylbfgs> Energy and RMS force= -1038.330774 0.2028844973E-02 after 1374 steps, step: 0.94755E-03 mylbfgs> Energy and RMS force= -1038.330776 0.1004434626E-02 after 1375 steps, step: 0.84113E-03 mylbfgs> Energy and RMS force= -1038.330778 0.8212968303E-03 after 1376 steps, step: 0.95963E-03 mylbfgs> Energy and RMS force= -1038.330780 0.1123287416E-02 after 1377 steps, step: 0.10667E-02 mylbfgs> Energy and RMS force= -1038.330781 0.2023868201E-02 after 1378 steps, step: 0.14888E-02 mylbfgs> Energy and RMS force= -1038.330783 0.1049739915E-02 after 1379 steps, step: 0.57382E-03 mylbfgs> Energy and RMS force= -1038.330785 0.8859902829E-03 after 1380 steps, step: 0.59663E-03 mylbfgs> Energy and RMS force= -1038.330787 0.1045835516E-02 after 1381 steps, step: 0.61542E-03 mylbfgs> Energy and RMS force= -1038.330789 0.1894222582E-02 after 1382 steps, step: 0.15261E-02 mylbfgs> Energy and RMS force= -1038.330791 0.1057318247E-02 after 1383 steps, step: 0.11641E-02 mylbfgs> Energy and RMS force= -1038.330792 0.8527093753E-03 after 1384 steps, step: 0.72424E-03 mylbfgs> Energy and RMS force= -1038.330794 0.1204411119E-02 after 1385 steps, step: 0.10805E-02 mylbfgs> Energy and RMS force= -1038.330796 0.1522284770E-02 after 1386 steps, step: 0.10754E-02 mylbfgs> Energy and RMS force= -1038.330797 0.1027896488E-02 after 1387 steps, step: 0.43218E-03 mylbfgs> Energy and RMS force= -1038.330800 0.9966273773E-03 after 1388 steps, step: 0.11134E-02 mylbfgs> Energy and RMS force= -1038.330801 0.1220779567E-02 after 1389 steps, step: 0.52501E-03 mylbfgs> Energy and RMS force= -1038.330802 0.1090484701E-02 after 1390 steps, step: 0.65006E-03 mylbfgs> Energy and RMS force= -1038.330804 0.2408312293E-02 after 1391 steps, step: 0.22417E-02 mylbfgs> Energy and RMS force= -1038.330806 0.9969978434E-03 after 1392 steps, step: 0.69535E-03 mylbfgs> Energy and RMS force= -1038.330807 0.7293584611E-03 after 1393 steps, step: 0.16275E-03 mylbfgs> Energy and RMS force= -1038.330809 0.7550574944E-03 after 1394 steps, step: 0.37357E-03 mylbfgs> Energy and RMS force= -1038.330810 0.1974123752E-02 after 1395 steps, step: 0.11834E-02 mylbfgs> Energy and RMS force= -1038.330811 0.9097286872E-03 after 1396 steps, step: 0.35013E-03 mylbfgs> Energy and RMS force= -1038.330812 0.6608474358E-03 after 1397 steps, step: 0.59583E-03 mylbfgs> Energy and RMS force= -1038.330813 0.8306210799E-03 after 1398 steps, step: 0.70340E-03 mylbfgs> Energy and RMS force= -1038.330815 0.9532293867E-03 after 1399 steps, step: 0.89104E-03 mylbfgs> Energy and RMS force= -1038.330813 0.3664558534E-02 after 1400 steps, step: 0.20502E-02 mylbfgs> Energy and RMS force= -1038.330817 0.6847556528E-03 after 1401 steps, step: 0.75196E-03 mylbfgs> Energy and RMS force= -1038.330817 0.5510303440E-03 after 1402 steps, step: 0.20946E-03 mylbfgs> Energy and RMS force= -1038.330818 0.7318045190E-03 after 1403 steps, step: 0.32141E-03 mylbfgs> Energy and RMS force= -1038.330820 0.9523945035E-03 after 1404 steps, step: 0.59087E-03 mylbfgs> Energy and RMS force= -1038.330820 0.1964795836E-02 after 1405 steps, step: 0.15304E-02 mylbfgs> Energy and RMS force= -1038.330822 0.6129260542E-03 after 1406 steps, step: 0.33363E-03 mylbfgs> Energy and RMS force= -1038.330822 0.5912835859E-03 after 1407 steps, step: 0.16271E-03 mylbfgs> Energy and RMS force= -1038.330823 0.8005901753E-03 after 1408 steps, step: 0.62411E-03 mylbfgs> Energy and RMS force= -1038.330824 0.1611053578E-02 after 1409 steps, step: 0.90002E-03 mylbfgs> Energy and RMS force= -1038.330826 0.8268011463E-03 after 1410 steps, step: 0.53536E-03 mylbfgs> Energy and RMS force= -1038.330827 0.6294618919E-03 after 1411 steps, step: 0.43564E-03 mylbfgs> Energy and RMS force= -1038.330827 0.7894669059E-03 after 1412 steps, step: 0.43340E-03 mylbfgs> Energy and RMS force= -1038.330828 0.1221590446E-02 after 1413 steps, step: 0.72452E-03 mylbfgs> Energy and RMS force= -1038.330830 0.8949045233E-03 after 1414 steps, step: 0.74905E-03 mylbfgs> Energy and RMS force= -1038.330831 0.7318630568E-03 after 1415 steps, step: 0.59999E-03 mylbfgs> Energy and RMS force= -1038.330832 0.1052009101E-02 after 1416 steps, step: 0.66999E-03 mylbfgs> Energy and RMS force= -1038.330833 0.8609293445E-03 after 1417 steps, step: 0.42167E-03 mylbfgs> Energy and RMS force= -1038.330834 0.8749911038E-03 after 1418 steps, step: 0.61411E-03 mylbfgs> Energy and RMS force= -1038.330836 0.1218344066E-02 after 1419 steps, step: 0.84833E-03 mylbfgs> Energy and RMS force= -1038.330837 0.8119826533E-03 after 1420 steps, step: 0.82360E-03 mylbfgs> Energy and RMS force= -1038.330838 0.7193950359E-03 after 1421 steps, step: 0.42385E-03 mylbfgs> Energy and RMS force= -1038.330839 0.9648088189E-03 after 1422 steps, step: 0.72852E-03 mylbfgs> Energy and RMS force= -1038.330840 0.1323449461E-02 after 1423 steps, step: 0.93006E-03 mylbfgs> Energy and RMS force= -1038.330841 0.7931396809E-03 after 1424 steps, step: 0.19806E-03 mylbfgs> Energy and RMS force= -1038.330842 0.7626499297E-03 after 1425 steps, step: 0.66936E-03 mylbfgs> Energy and RMS force= -1038.330843 0.8502585191E-03 after 1426 steps, step: 0.46433E-03 mylbfgs> Energy and RMS force= -1038.330844 0.2019228510E-02 after 1427 steps, step: 0.13955E-02 mylbfgs> Energy and RMS force= -1038.330846 0.7363561855E-03 after 1428 steps, step: 0.88483E-03 mylbfgs> Energy and RMS force= -1038.330846 0.5879462791E-03 after 1429 steps, step: 0.15578E-03 mylbfgs> Energy and RMS force= -1038.330847 0.7403788234E-03 after 1430 steps, step: 0.44988E-03 mylbfgs> Energy and RMS force= -1038.330848 0.1496818907E-02 after 1431 steps, step: 0.92439E-03 mylbfgs> Energy and RMS force= -1038.330849 0.7941195201E-03 after 1432 steps, step: 0.29866E-03 mylbfgs> Energy and RMS force= -1038.330850 0.6014675331E-03 after 1433 steps, step: 0.51380E-03 mylbfgs> Energy and RMS force= -1038.330851 0.6932147517E-03 after 1434 steps, step: 0.41341E-03 mylbfgs> Energy and RMS force= -1038.330852 0.1231082821E-02 after 1435 steps, step: 0.86661E-03 mylbfgs> Energy and RMS force= -1038.330853 0.8133907619E-03 after 1436 steps, step: 0.10536E-02 mylbfgs> Energy and RMS force= -1038.330853 0.5028197973E-03 after 1437 steps, step: 0.12243E-03 mylbfgs> Energy and RMS force= -1038.330854 0.6030585385E-03 after 1438 steps, step: 0.28274E-03 mylbfgs> Energy and RMS force= -1038.330855 0.9042435525E-03 after 1439 steps, step: 0.49951E-03 mylbfgs> Energy and RMS force= -1038.330855 0.6703304307E-03 after 1440 steps, step: 0.40212E-03 mylbfgs> Energy and RMS force= -1038.330856 0.8347030430E-03 after 1441 steps, step: 0.91878E-03 mylbfgs> Energy and RMS force= -1038.330857 0.8095586287E-03 after 1442 steps, step: 0.59777E-03 mylbfgs> Energy and RMS force= -1038.330857 0.6098353178E-03 after 1443 steps, step: 0.11372E-03 mylbfgs> Energy and RMS force= -1038.330858 0.6019198675E-03 after 1444 steps, step: 0.41241E-03 mylbfgs> Energy and RMS force= -1038.330859 0.9164492487E-03 after 1445 steps, step: 0.50660E-03 mylbfgs> Energy and RMS force= -1038.330859 0.7250757043E-03 after 1446 steps, step: 0.33672E-03 mylbfgs> Energy and RMS force= -1038.330860 0.9661132472E-03 after 1447 steps, step: 0.10219E-02 mylbfgs> Energy and RMS force= -1038.330861 0.8656607126E-03 after 1448 steps, step: 0.56888E-03 mylbfgs> Energy and RMS force= -1038.330861 0.6564907854E-03 after 1449 steps, step: 0.11083E-03 mylbfgs> Energy and RMS force= -1038.330863 0.6112857874E-03 after 1450 steps, step: 0.50129E-03 mylbfgs> Energy and RMS force= -1038.330863 0.1049895044E-02 after 1451 steps, step: 0.67850E-03 mylbfgs> Energy and RMS force= -1038.330864 0.7453376377E-03 after 1452 steps, step: 0.49801E-03 mylbfgs> Energy and RMS force= -1038.330865 0.6519724812E-03 after 1453 steps, step: 0.11648E-02 mylbfgs> Energy and RMS force= -1038.330866 0.9049912579E-03 after 1454 steps, step: 0.70504E-03 mylbfgs> Energy and RMS force= -1038.330866 0.6907832106E-03 after 1455 steps, step: 0.20911E-03 mylbfgs> Energy and RMS force= -1038.330868 0.7031376344E-03 after 1456 steps, step: 0.51240E-03 mylbfgs> Energy and RMS force= -1038.330868 0.1049218963E-02 after 1457 steps, step: 0.51671E-03 mylbfgs> Energy and RMS force= -1038.330869 0.6916637700E-03 after 1458 steps, step: 0.18541E-03 mylbfgs> Energy and RMS force= -1038.330870 0.5786528987E-03 after 1459 steps, step: 0.77236E-03 mylbfgs> Energy and RMS force= -1038.330870 0.6624882316E-03 after 1460 steps, step: 0.53817E-03 mylbfgs> Energy and RMS force= -1038.330871 0.1034824417E-02 after 1461 steps, step: 0.13333E-02 mylbfgs> Energy and RMS force= -1038.330872 0.6477741317E-03 after 1462 steps, step: 0.39903E-03 mylbfgs> Energy and RMS force= -1038.330872 0.5795532770E-03 after 1463 steps, step: 0.10668E-03 mylbfgs> Energy and RMS force= -1038.330873 0.6921799372E-03 after 1464 steps, step: 0.31537E-03 mylbfgs> Energy and RMS force= -1038.330874 0.1099755411E-02 after 1465 steps, step: 0.80402E-03 mylbfgs> Energy and RMS force= -1038.330874 0.6066114476E-03 after 1466 steps, step: 0.30563E-03 mylbfgs> Energy and RMS force= -1038.330875 0.5326190644E-03 after 1467 steps, step: 0.64379E-03 mylbfgs> Energy and RMS force= -1038.330875 0.6156650768E-03 after 1468 steps, step: 0.49972E-03 mylbfgs> Energy and RMS force= -1038.330876 0.1656040886E-02 after 1469 steps, step: 0.12778E-02 mylbfgs> Energy and RMS force= -1038.330877 0.5862612523E-03 after 1470 steps, step: 0.23209E-03 mylbfgs> Energy and RMS force= -1038.330877 0.5010702883E-03 after 1471 steps, step: 0.12450E-03 mylbfgs> Energy and RMS force= -1038.330878 0.6233865997E-03 after 1472 steps, step: 0.29961E-03 mylbfgs> Energy and RMS force= -1038.330879 0.1041394918E-02 after 1473 steps, step: 0.72021E-03 mylbfgs> Energy and RMS force= -1038.330880 0.6260467276E-03 after 1474 steps, step: 0.83839E-03 mylbfgs> Energy and RMS force= -1038.330880 0.4485157216E-03 after 1475 steps, step: 0.42678E-03 mylbfgs> Energy and RMS force= -1038.330881 0.6837458095E-03 after 1476 steps, step: 0.71180E-03 mylbfgs> Energy and RMS force= -1038.330881 0.7148316748E-03 after 1477 steps, step: 0.40004E-03 mylbfgs> Energy and RMS force= -1038.330882 0.5980391326E-03 after 1478 steps, step: 0.24828E-03 mylbfgs> Energy and RMS force= -1038.330882 0.1103567691E-02 after 1479 steps, step: 0.79280E-03 mylbfgs> Energy and RMS force= -1038.330883 0.6612741224E-03 after 1480 steps, step: 0.28180E-03 mylbfgs> Energy and RMS force= -1038.330883 0.5560393249E-03 after 1481 steps, step: 0.12432E-03 mylbfgs> Energy and RMS force= -1038.330884 0.7067347697E-03 after 1482 steps, step: 0.82682E-03 mylbfgs> Energy and RMS force= -1038.330885 0.1298513276E-02 after 1483 steps, step: 0.84021E-03 mylbfgs> Energy and RMS force= -1038.330885 0.5954053672E-03 after 1484 steps, step: 0.15533E-03 mylbfgs> Energy and RMS force= -1038.330886 0.4238193159E-03 after 1485 steps, step: 0.25892E-03 mylbfgs> Energy and RMS force= -1038.330886 0.6135957981E-03 after 1486 steps, step: 0.47551E-03 mylbfgs> Energy and RMS force= -1038.330887 0.6758188406E-03 after 1487 steps, step: 0.71042E-03 mylbfgs> Energy and RMS force= -1038.330886 0.2707227903E-02 after 1488 steps, step: 0.15406E-02 mylbfgs> Energy and RMS force= -1038.330888 0.5764384681E-03 after 1489 steps, step: 0.14920E-03 mylbfgs> Energy and RMS force= -1038.330889 0.3805644475E-03 after 1490 steps, step: 0.66079E-04 mylbfgs> Energy and RMS force= -1038.330889 0.5095402986E-03 after 1491 steps, step: 0.35656E-03 mylbfgs> Energy and RMS force= -1038.330890 0.6158288377E-03 after 1492 steps, step: 0.50633E-03 mylbfgs> Energy and RMS force= -1038.330890 0.2155303673E-02 after 1493 steps, step: 0.16922E-02 mylbfgs> Energy and RMS force= -1038.330892 0.5329554271E-03 after 1494 steps, step: 0.20830E-03 mylbfgs> Energy and RMS force= -1038.330892 0.4716716266E-03 after 1495 steps, step: 0.12982E-03 mylbfgs> Energy and RMS force= -1038.330893 0.6287501264E-03 after 1496 steps, step: 0.51743E-03 mylbfgs> Energy and RMS force= -1038.330894 0.1395369693E-02 after 1497 steps, step: 0.94161E-03 mylbfgs> Energy and RMS force= -1038.330894 0.6625671473E-03 after 1498 steps, step: 0.66684E-03 mylbfgs> Energy and RMS force= -1038.330895 0.4945581668E-03 after 1499 steps, step: 0.52991E-03 mylbfgs> Energy and RMS force= -1038.330896 0.5929839376E-03 after 1500 steps, step: 0.53736E-03 mylbfgs> Energy and RMS force= -1038.330896 0.1185242414E-02 after 1501 steps, step: 0.85229E-03 mylbfgs> Energy and RMS force= -1038.330897 0.6018741033E-03 after 1502 steps, step: 0.42365E-03 mylbfgs> Energy and RMS force= -1038.330898 0.4868577999E-03 after 1503 steps, step: 0.31719E-03 mylbfgs> Energy and RMS force= -1038.330898 0.6397757765E-03 after 1504 steps, step: 0.37265E-03 mylbfgs> Energy and RMS force= -1038.330899 0.1081126965E-02 after 1505 steps, step: 0.74958E-03 mylbfgs> Energy and RMS force= -1038.330900 0.6411134437E-03 after 1506 steps, step: 0.49316E-03 mylbfgs> Energy and RMS force= -1038.330900 0.5288417783E-03 after 1507 steps, step: 0.71151E-03 mylbfgs> Energy and RMS force= -1038.330901 0.6694723320E-03 after 1508 steps, step: 0.53905E-03 mylbfgs> Energy and RMS force= -1038.330901 0.7368574686E-03 after 1509 steps, step: 0.82513E-03 mylbfgs> Energy and RMS force= -1038.330902 0.5466885400E-03 after 1510 steps, step: 0.35941E-03 mylbfgs> Energy and RMS force= -1038.330903 0.5636727945E-03 after 1511 steps, step: 0.50137E-03 mylbfgs> Energy and RMS force= -1038.330903 0.6954855401E-03 after 1512 steps, step: 0.37298E-03 mylbfgs> Energy and RMS force= -1038.330904 0.5692977081E-03 after 1513 steps, step: 0.37310E-03 mylbfgs> Energy and RMS force= -1038.330904 0.8100587055E-03 after 1514 steps, step: 0.92261E-03 mylbfgs> Energy and RMS force= -1038.330905 0.7308864587E-03 after 1515 steps, step: 0.56435E-03 mylbfgs> Energy and RMS force= -1038.330906 0.6194000113E-03 after 1516 steps, step: 0.29732E-03 mylbfgs> Energy and RMS force= -1038.330907 0.7135786732E-03 after 1517 steps, step: 0.83382E-03 mylbfgs> Energy and RMS force= -1038.330907 0.1244066303E-02 after 1518 steps, step: 0.84417E-03 mylbfgs> Energy and RMS force= -1038.330908 0.6936160869E-03 after 1519 steps, step: 0.20859E-03 mylbfgs> Energy and RMS force= -1038.330909 0.5681609127E-03 after 1520 steps, step: 0.54121E-03 mylbfgs> Energy and RMS force= -1038.330909 0.6890531203E-03 after 1521 steps, step: 0.54387E-03 mylbfgs> Energy and RMS force= -1038.330910 0.1137622436E-02 after 1522 steps, step: 0.12782E-02 mylbfgs> Energy and RMS force= -1038.330911 0.1046105685E-02 after 1523 steps, step: 0.15690E-02 mylbfgs> Energy and RMS force= -1038.330912 0.5170707485E-03 after 1524 steps, step: 0.28173E-03 mylbfgs> Energy and RMS force= -1038.330912 0.5666455384E-03 after 1525 steps, step: 0.15970E-03 mylbfgs> Energy and RMS force= -1038.330913 0.6766507486E-03 after 1526 steps, step: 0.39124E-03 mylbfgs> Energy and RMS force= -1038.330913 0.1686245968E-02 after 1527 steps, step: 0.11502E-02 mylbfgs> Energy and RMS force= -1038.330914 0.5303318670E-03 after 1528 steps, step: 0.65898E-03 mylbfgs> Energy and RMS force= -1038.330915 0.4430379270E-03 after 1529 steps, step: 0.30436E-03 mylbfgs> Energy and RMS force= -1038.330915 0.5956630705E-03 after 1530 steps, step: 0.63817E-03 mylbfgs> Energy and RMS force= -1038.330916 0.9399592048E-03 after 1531 steps, step: 0.85430E-03 mylbfgs> Energy and RMS force= -1038.330917 0.7082893303E-03 after 1532 steps, step: 0.92381E-03 mylbfgs> Energy and RMS force= -1038.330918 0.5452152683E-03 after 1533 steps, step: 0.43528E-03 mylbfgs> Energy and RMS force= -1038.330918 0.8686820991E-03 after 1534 steps, step: 0.60119E-03 mylbfgs> Energy and RMS force= -1038.330919 0.6886459209E-03 after 1535 steps, step: 0.26598E-03 mylbfgs> Energy and RMS force= -1038.330920 0.6150145052E-03 after 1536 steps, step: 0.41468E-03 mylbfgs> Energy and RMS force= -1038.330920 0.7690895793E-03 after 1537 steps, step: 0.97311E-03 mylbfgs> Energy and RMS force= -1038.330921 0.9240388795E-03 after 1538 steps, step: 0.88180E-03 mylbfgs> Energy and RMS force= -1038.330921 0.5929027199E-03 after 1539 steps, step: 0.17210E-03 mylbfgs> Energy and RMS force= -1038.330922 0.5731636913E-03 after 1540 steps, step: 0.46318E-03 mylbfgs> Energy and RMS force= -1038.330922 0.6424235247E-03 after 1541 steps, step: 0.43115E-03 mylbfgs> Energy and RMS force= -1038.330923 0.1585784512E-02 after 1542 steps, step: 0.12118E-02 mylbfgs> Energy and RMS force= -1038.330924 0.5261459420E-03 after 1543 steps, step: 0.45904E-03 mylbfgs> Energy and RMS force= -1038.330924 0.4334428738E-03 after 1544 steps, step: 0.18698E-03 mylbfgs> Energy and RMS force= -1038.330925 0.5461735828E-03 after 1545 steps, step: 0.52545E-03 mylbfgs> Energy and RMS force= -1038.330925 0.1007251675E-02 after 1546 steps, step: 0.74465E-03 mylbfgs> Energy and RMS force= -1038.330926 0.5449883127E-03 after 1547 steps, step: 0.54324E-03 mylbfgs> Energy and RMS force= -1038.330926 0.4217873872E-03 after 1548 steps, step: 0.44458E-03 mylbfgs> Energy and RMS force= -1038.330927 0.5470338572E-03 after 1549 steps, step: 0.46066E-03 mylbfgs> Energy and RMS force= -1038.330927 0.9601569279E-03 after 1550 steps, step: 0.82299E-03 mylbfgs> Energy and RMS force= -1038.330928 0.5316392340E-03 after 1551 steps, step: 0.35093E-03 mylbfgs> Energy and RMS force= -1038.330928 0.4477548278E-03 after 1552 steps, step: 0.34790E-03 mylbfgs> Energy and RMS force= -1038.330929 0.5468284170E-03 after 1553 steps, step: 0.38379E-03 mylbfgs> Energy and RMS force= -1038.330929 0.1029405579E-02 after 1554 steps, step: 0.74066E-03 mylbfgs> Energy and RMS force= -1038.330930 0.5245761223E-03 after 1555 steps, step: 0.30421E-03 mylbfgs> Energy and RMS force= -1038.330930 0.4759477473E-03 after 1556 steps, step: 0.31274E-03 mylbfgs> Energy and RMS force= -1038.330931 0.5863322116E-03 after 1557 steps, step: 0.41962E-03 mylbfgs> Energy and RMS force= -1038.330931 0.9436616573E-03 after 1558 steps, step: 0.81889E-03 mylbfgs> Energy and RMS force= -1038.330932 0.6917087242E-03 after 1559 steps, step: 0.94605E-03 mylbfgs> Energy and RMS force= -1038.330933 0.4995247193E-03 after 1560 steps, step: 0.40053E-03 mylbfgs> Energy and RMS force= -1038.330933 0.6944634024E-03 after 1561 steps, step: 0.57706E-03 mylbfgs> Energy and RMS force= -1038.330934 0.7808306396E-03 after 1562 steps, step: 0.48273E-03 mylbfgs> Energy and RMS force= -1038.330935 0.6746955700E-03 after 1563 steps, step: 0.68332E-03 mylbfgs> Energy and RMS force= -1038.330935 0.1221531834E-02 after 1564 steps, step: 0.13177E-02 mylbfgs> Energy and RMS force= -1038.330936 0.5559447438E-03 after 1565 steps, step: 0.42581E-03 mylbfgs> Energy and RMS force= -1038.330936 0.4747179516E-03 after 1566 steps, step: 0.52576E-04 mylbfgs> Energy and RMS force= -1038.330937 0.6168777582E-03 after 1567 steps, step: 0.45491E-03 mylbfgs> Energy and RMS force= -1038.330937 0.1241339862E-02 after 1568 steps, step: 0.91842E-03 mylbfgs> Energy and RMS force= -1038.330938 0.5424804189E-03 after 1569 steps, step: 0.49698E-04 mylbfgs> Energy and RMS force= -1038.330938 0.3837134896E-03 after 1570 steps, step: 0.28308E-03 mylbfgs> Energy and RMS force= -1038.330939 0.5433464177E-03 after 1571 steps, step: 0.55935E-03 mylbfgs> Energy and RMS force= -1038.330939 0.5851102261E-03 after 1572 steps, step: 0.65949E-03 mylbfgs> Energy and RMS force= -1038.330940 0.1629707299E-02 after 1573 steps, step: 0.16294E-02 mylbfgs> Energy and RMS force= -1038.330941 0.5070055300E-03 after 1574 steps, step: 0.35489E-03 mylbfgs> Energy and RMS force= -1038.330941 0.3916227389E-03 after 1575 steps, step: 0.11066E-03 mylbfgs> Energy and RMS force= -1038.330942 0.5129055431E-03 after 1576 steps, step: 0.34318E-03 mylbfgs> Energy and RMS force= -1038.330942 0.1139259329E-02 after 1577 steps, step: 0.66054E-03 mylbfgs> Energy and RMS force= -1038.330943 0.5628669915E-03 after 1578 steps, step: 0.59182E-03 mylbfgs> Energy and RMS force= -1038.330943 0.3920532380E-03 after 1579 steps, step: 0.66161E-03 mylbfgs> Energy and RMS force= -1038.330944 0.4762389829E-03 after 1580 steps, step: 0.48797E-03 mylbfgs> Energy and RMS force= -1038.330944 0.1151660676E-02 after 1581 steps, step: 0.85918E-03 mylbfgs> Energy and RMS force= -1038.330944 0.4408536351E-03 after 1582 steps, step: 0.11969E-03 mylbfgs> Energy and RMS force= -1038.330945 0.3576388184E-03 after 1583 steps, step: 0.10926E-03 mylbfgs> Energy and RMS force= -1038.330945 0.4396876727E-03 after 1584 steps, step: 0.22272E-03 mylbfgs> Energy and RMS force= -1038.330945 0.5242196793E-03 after 1585 steps, step: 0.49956E-03 mylbfgs> Energy and RMS force= -1038.330945 0.1532015140E-02 after 1586 steps, step: 0.12906E-02 mylbfgs> Energy and RMS force= -1038.330946 0.3537940973E-03 after 1587 steps, step: 0.25541E-03 mylbfgs> Energy and RMS force= -1038.330946 0.3112290889E-03 after 1588 steps, step: 0.67523E-04 mylbfgs> Energy and RMS force= -1038.330947 0.4164739779E-03 after 1589 steps, step: 0.31123E-03 mylbfgs> Energy and RMS force= -1038.330947 0.8218218679E-03 after 1590 steps, step: 0.51615E-03 mylbfgs> Energy and RMS force= -1038.330947 0.4518928693E-03 after 1591 steps, step: 0.49266E-03 mylbfgs> Energy and RMS force= -1038.330948 0.3557146634E-03 after 1592 steps, step: 0.37930E-03 mylbfgs> Energy and RMS force= -1038.330948 0.5216090475E-03 after 1593 steps, step: 0.52019E-03 mylbfgs> Energy and RMS force= -1038.330948 0.6791860758E-03 after 1594 steps, step: 0.62164E-03 mylbfgs> Energy and RMS force= -1038.330949 0.5003964219E-03 after 1595 steps, step: 0.36931E-03 mylbfgs> Energy and RMS force= -1038.330949 0.5603012247E-03 after 1596 steps, step: 0.74742E-03 mylbfgs> Energy and RMS force= -1038.330950 0.7562054619E-03 after 1597 steps, step: 0.58494E-03 mylbfgs> Energy and RMS force= -1038.330950 0.5195263228E-03 after 1598 steps, step: 0.14901E-03 mylbfgs> Energy and RMS force= -1038.330951 0.4208480571E-03 after 1599 steps, step: 0.67504E-03 mylbfgs> Energy and RMS force= -1038.330951 0.4727071032E-03 after 1600 steps, step: 0.44696E-03 mylbfgs> Energy and RMS force= -1038.330951 0.7790103886E-03 after 1601 steps, step: 0.11346E-02 mylbfgs> Energy and RMS force= -1038.330952 0.4499297127E-03 after 1602 steps, step: 0.33683E-03 mylbfgs> Energy and RMS force= -1038.330952 0.4557231441E-03 after 1603 steps, step: 0.19045E-03 mylbfgs> Energy and RMS force= -1038.330953 0.6132495989E-03 after 1604 steps, step: 0.37401E-03 mylbfgs> Energy and RMS force= -1038.330953 0.9326327526E-03 after 1605 steps, step: 0.72900E-03 mylbfgs> Energy and RMS force= -1038.330953 0.4368779567E-03 after 1606 steps, step: 0.20024E-03 mylbfgs> Energy and RMS force= -1038.330954 0.3958588014E-03 after 1607 steps, step: 0.46579E-03 mylbfgs> Energy and RMS force= -1038.330954 0.4465518656E-03 after 1608 steps, step: 0.41356E-03 mylbfgs> Energy and RMS force= -1038.330955 0.8745945760E-03 after 1609 steps, step: 0.85712E-03 mylbfgs> Energy and RMS force= -1038.330955 0.4761059200E-03 after 1610 steps, step: 0.84541E-03 mylbfgs> Energy and RMS force= -1038.330956 0.3666554908E-03 after 1611 steps, step: 0.18162E-03 mylbfgs> Energy and RMS force= -1038.330956 0.5892676153E-03 after 1612 steps, step: 0.41332E-03 mylbfgs> Energy and RMS force= -1038.330956 0.8550291584E-03 after 1613 steps, step: 0.57119E-03 mylbfgs> Energy and RMS force= -1038.330957 0.5451210623E-03 after 1614 steps, step: 0.26594E-03 mylbfgs> Energy and RMS force= -1038.330957 0.4403993755E-03 after 1615 steps, step: 0.10099E-02 mylbfgs> Energy and RMS force= -1038.330958 0.4877149438E-03 after 1616 steps, step: 0.44690E-03 mylbfgs> Energy and RMS force= -1038.330958 0.1059073029E-02 after 1617 steps, step: 0.14180E-02 mylbfgs> Energy and RMS force= -1038.330959 0.4692723602E-03 after 1618 steps, step: 0.17864E-03 mylbfgs> Energy and RMS force= -1038.330959 0.4013328792E-03 after 1619 steps, step: 0.25953E-03 mylbfgs> Energy and RMS force= -1038.330959 0.4715827401E-03 after 1620 steps, step: 0.41110E-03 mylbfgs> Energy and RMS force= -1038.330959 0.1051391658E-02 after 1621 steps, step: 0.87669E-03 mylbfgs> Energy and RMS force= -1038.330960 0.4121673169E-03 after 1622 steps, step: 0.12569E-03 mylbfgs> Energy and RMS force= -1038.330960 0.3129295406E-03 after 1623 steps, step: 0.38016E-03 mylbfgs> Energy and RMS force= -1038.330960 0.4074237781E-03 after 1624 steps, step: 0.47525E-03 mylbfgs> Energy and RMS force= -1038.330961 0.4728198338E-03 after 1625 steps, step: 0.58268E-03 mylbfgs> Energy and RMS force= -1038.330960 0.1703347661E-02 after 1626 steps, step: 0.11807E-02 mylbfgs> Energy and RMS force= -1038.330961 0.4065555884E-03 after 1627 steps, step: 0.33578E-03 mylbfgs> Energy and RMS force= -1038.330961 0.2858856143E-03 after 1628 steps, step: 0.17063E-03 mylbfgs> Energy and RMS force= -1038.330962 0.4033790776E-03 after 1629 steps, step: 0.23593E-03 mylbfgs> Energy and RMS force= -1038.330962 0.4752256457E-03 after 1630 steps, step: 0.41721E-03 mylbfgs> Energy and RMS force= -1038.330962 0.1832256060E-02 after 1631 steps, step: 0.14320E-02 mylbfgs> Energy and RMS force= -1038.330963 0.3936004386E-03 after 1632 steps, step: 0.17376E-03 mylbfgs> Energy and RMS force= -1038.330963 0.2949170700E-03 after 1633 steps, step: 0.16885E-03 mylbfgs> Energy and RMS force= -1038.330963 0.3997857691E-03 after 1634 steps, step: 0.51905E-03 mylbfgs> Energy and RMS force= -1038.330964 0.5126215801E-03 after 1635 steps, step: 0.44747E-03 mylbfgs> Energy and RMS force= -1038.330964 0.9974928822E-03 after 1636 steps, step: 0.11478E-02 mylbfgs> Energy and RMS force= -1038.330964 0.3576080211E-03 after 1637 steps, step: 0.20034E-03 mylbfgs> Energy and RMS force= -1038.330965 0.3694285546E-03 after 1638 steps, step: 0.14807E-03 mylbfgs> Energy and RMS force= -1038.330965 0.4712153816E-03 after 1639 steps, step: 0.23160E-03 mylbfgs> Energy and RMS force= -1038.330965 0.1034644741E-02 after 1640 steps, step: 0.65711E-03 mylbfgs> Energy and RMS force= -1038.330966 0.4338855043E-03 after 1641 steps, step: 0.49668E-03 mylbfgs> Energy and RMS force= -1038.330966 0.3312477678E-03 after 1642 steps, step: 0.49485E-03 mylbfgs> Energy and RMS force= -1038.330966 0.4152356137E-03 after 1643 steps, step: 0.53152E-03 mylbfgs> Energy and RMS force= -1038.330967 0.5763049853E-03 after 1644 steps, step: 0.59032E-03 mylbfgs> Energy and RMS force= -1038.330967 0.5520150388E-03 after 1645 steps, step: 0.73624E-03 mylbfgs> Energy and RMS force= -1038.330967 0.3324688907E-03 after 1646 steps, step: 0.11849E-03 mylbfgs> Energy and RMS force= -1038.330968 0.4136780096E-03 after 1647 steps, step: 0.18047E-03 mylbfgs> Energy and RMS force= -1038.330968 0.5191266887E-03 after 1648 steps, step: 0.23791E-03 mylbfgs> Energy and RMS force= -1038.330968 0.4266077061E-03 after 1649 steps, step: 0.68858E-03 mylbfgs> Energy and RMS force= -1038.330969 0.5862685072E-03 after 1650 steps, step: 0.88385E-03 mylbfgs> Energy and RMS force= -1038.330969 0.3671373125E-03 after 1651 steps, step: 0.45492E-03 mylbfgs> Energy and RMS force= -1038.330969 0.3579858134E-03 after 1652 steps, step: 0.19294E-03 mylbfgs> Energy and RMS force= -1038.330969 0.5465550880E-03 after 1653 steps, step: 0.32459E-03 mylbfgs> Energy and RMS force= -1038.330970 0.4249099759E-03 after 1654 steps, step: 0.24901E-03 mylbfgs> Energy and RMS force= -1038.330970 0.3605767326E-03 after 1655 steps, step: 0.20221E-03 mylbfgs> Energy and RMS force= -1038.330970 0.4791146835E-03 after 1656 steps, step: 0.61838E-03 mylbfgs> Energy and RMS force= -1038.330971 0.6099238467E-03 after 1657 steps, step: 0.58400E-03 mylbfgs> Energy and RMS force= -1038.330971 0.4168560856E-03 after 1658 steps, step: 0.36963E-03 mylbfgs> Energy and RMS force= -1038.330971 0.3880782018E-03 after 1659 steps, step: 0.72920E-03 mylbfgs> Energy and RMS force= -1038.330971 0.4324610223E-03 after 1660 steps, step: 0.23108E-03 mylbfgs> Energy and RMS force= -1038.330972 0.3891871771E-03 after 1661 steps, step: 0.28900E-03 mylbfgs> Energy and RMS force= -1038.330972 0.7725133439E-03 after 1662 steps, step: 0.64614E-03 mylbfgs> Energy and RMS force= -1038.330972 0.3677470764E-03 after 1663 steps, step: 0.17054E-03 mylbfgs> Energy and RMS force= -1038.330972 0.3439668569E-03 after 1664 steps, step: 0.17968E-03 mylbfgs> Energy and RMS force= -1038.330973 0.4111916441E-03 after 1665 steps, step: 0.55203E-03 mylbfgs> Energy and RMS force= -1038.330973 0.9223980026E-03 after 1666 steps, step: 0.65508E-03 mylbfgs> Energy and RMS force= -1038.330973 0.4094381966E-03 after 1667 steps, step: 0.19583E-03 mylbfgs> Energy and RMS force= -1038.330973 0.2927358847E-03 after 1668 steps, step: 0.25478E-03 mylbfgs> Energy and RMS force= -1038.330974 0.3588636937E-03 after 1669 steps, step: 0.28695E-03 mylbfgs> Energy and RMS force= -1038.330974 0.3836821855E-03 after 1670 steps, step: 0.39570E-03 mylbfgs> Energy and RMS force= -1038.330974 0.1558147834E-02 after 1671 steps, step: 0.94922E-03 mylbfgs> Energy and RMS force= -1038.330974 0.3126278275E-03 after 1672 steps, step: 0.24660E-03 mylbfgs> Energy and RMS force= -1038.330974 0.2462501894E-03 after 1673 steps, step: 0.72390E-04 mylbfgs> Energy and RMS force= -1038.330975 0.3260134480E-03 after 1674 steps, step: 0.31188E-03 mylbfgs> Energy and RMS force= -1038.330975 0.4331816184E-03 after 1675 steps, step: 0.42436E-03 mylbfgs> Energy and RMS force= -1038.330975 0.8073337704E-03 after 1676 steps, step: 0.10563E-02 mylbfgs> Energy and RMS force= -1038.330976 0.3063732316E-03 after 1677 steps, step: 0.10816E-03 mylbfgs> Energy and RMS force= -1038.330976 0.3203667231E-03 after 1678 steps, step: 0.12732E-03 mylbfgs> Energy and RMS force= -1038.330976 0.3982945053E-03 after 1679 steps, step: 0.29625E-03 mylbfgs> Energy and RMS force= -1038.330976 0.1000835202E-02 after 1680 steps, step: 0.73424E-03 mylbfgs> Energy and RMS force= -1038.330977 0.3917833665E-03 after 1681 steps, step: 0.31847E-03 mylbfgs> Energy and RMS force= -1038.330977 0.2944210272E-03 after 1682 steps, step: 0.30029E-03 mylbfgs> Energy and RMS force= -1038.330977 0.3683516590E-03 after 1683 steps, step: 0.42291E-03 mylbfgs> Energy and RMS force= -1038.330977 0.4057033019E-03 after 1684 steps, step: 0.51157E-03 mylbfgs> Energy and RMS force= -1038.330977 0.1590234271E-02 after 1685 steps, step: 0.11319E-02 mylbfgs> Energy and RMS force= -1038.330978 0.3159205144E-03 after 1686 steps, step: 0.31343E-03 mylbfgs> Energy and RMS force= -1038.330978 0.2419078634E-03 after 1687 steps, step: 0.10054E-03 mylbfgs> Energy and RMS force= -1038.330978 0.3195320891E-03 after 1688 steps, step: 0.25214E-03 mylbfgs> Energy and RMS force= -1038.330978 0.4569106590E-03 after 1689 steps, step: 0.37107E-03 mylbfgs> Energy and RMS force= -1038.330979 0.4169980963E-03 after 1690 steps, step: 0.71308E-03 mylbfgs> Energy and RMS force= -1038.330979 0.2546780876E-03 after 1691 steps, step: 0.19622E-03 mylbfgs> Energy and RMS force= -1038.330979 0.3076077279E-03 after 1692 steps, step: 0.24323E-03 mylbfgs> Energy and RMS force= -1038.330979 0.3784800620E-03 after 1693 steps, step: 0.22554E-03 mylbfgs> Energy and RMS force= -1038.330979 0.3131378496E-03 after 1694 steps, step: 0.35741E-03 mylbfgs> Energy and RMS force= -1038.330980 0.3674566737E-03 after 1695 steps, step: 0.28124E-03 mylbfgs> Energy and RMS force= -1038.330980 0.3091342304E-03 after 1696 steps, step: 0.25718E-03 mylbfgs> Energy and RMS force= -1038.330980 0.3265400339E-03 after 1697 steps, step: 0.22380E-03 mylbfgs> Energy and RMS force= -1038.330980 0.5900757336E-03 after 1698 steps, step: 0.49312E-03 mylbfgs> Energy and RMS force= -1038.330980 0.3151449778E-03 after 1699 steps, step: 0.31718E-03 mylbfgs> Energy and RMS force= -1038.330981 0.3031548894E-03 after 1700 steps, step: 0.26057E-03 mylbfgs> Energy and RMS force= -1038.330981 0.3800449849E-03 after 1701 steps, step: 0.36972E-03 mylbfgs> Energy and RMS force= -1038.330981 0.6590237396E-03 after 1702 steps, step: 0.54211E-03 mylbfgs> Energy and RMS force= -1038.330981 0.2956939801E-03 after 1703 steps, step: 0.12822E-03 mylbfgs> Energy and RMS force= -1038.330981 0.2702333210E-03 after 1704 steps, step: 0.22457E-03 mylbfgs> Energy and RMS force= -1038.330981 0.3159353091E-03 after 1705 steps, step: 0.25077E-03 mylbfgs> Energy and RMS force= -1038.330982 0.4496542742E-03 after 1706 steps, step: 0.45875E-03 mylbfgs> Energy and RMS force= -1038.330982 0.4514975329E-03 after 1707 steps, step: 0.62746E-03 mylbfgs> Energy and RMS force= -1038.330982 0.1908779837E-03 after 1708 steps, step: 0.15472E-03 mylbfgs> Energy and RMS force= -1038.330982 0.2065928508E-03 after 1709 steps, step: 0.12438E-03 mylbfgs> Energy and RMS force= -1038.330982 0.2591021268E-03 after 1710 steps, step: 0.13502E-03 mylbfgs> Energy and RMS force= -1038.330982 0.5966535366E-03 after 1711 steps, step: 0.31528E-03 mylbfgs> Energy and RMS force= -1038.330982 0.2391836967E-03 after 1712 steps, step: 0.19779E-03 mylbfgs> Energy and RMS force= -1038.330982 0.2013281405E-03 after 1713 steps, step: 0.19252E-03 mylbfgs> Energy and RMS force= -1038.330983 0.2659330477E-03 after 1714 steps, step: 0.26778E-03 mylbfgs> Energy and RMS force= -1038.330983 0.3572844501E-03 after 1715 steps, step: 0.30900E-03 mylbfgs> Energy and RMS force= -1038.330983 0.4004703658E-03 after 1716 steps, step: 0.48287E-03 mylbfgs> Energy and RMS force= -1038.330983 0.2181410480E-03 after 1717 steps, step: 0.10955E-03 mylbfgs> Energy and RMS force= -1038.330983 0.2515389352E-03 after 1718 steps, step: 0.17139E-03 mylbfgs> Energy and RMS force= -1038.330983 0.2893048379E-03 after 1719 steps, step: 0.13335E-03 mylbfgs> Energy and RMS force= -1038.330983 0.4666470862E-03 after 1720 steps, step: 0.41577E-03 mylbfgs> Energy and RMS force= -1038.330983 0.2192335526E-03 after 1721 steps, step: 0.21242E-03 mylbfgs> Energy and RMS force= -1038.330984 0.2171215374E-03 after 1722 steps, step: 0.18522E-03 mylbfgs> Energy and RMS force= -1038.330984 0.2594092140E-03 after 1723 steps, step: 0.24282E-03 mylbfgs> Energy and RMS force= -1038.330984 0.5234714569E-03 after 1724 steps, step: 0.34248E-03 mylbfgs> Energy and RMS force= -1038.330984 0.2405896424E-03 after 1725 steps, step: 0.12553E-03 mylbfgs> Energy and RMS force= -1038.330984 0.1834144651E-03 after 1726 steps, step: 0.13479E-03 mylbfgs> Energy and RMS force= -1038.330984 0.2229269168E-03 after 1727 steps, step: 0.13823E-03 mylbfgs> Energy and RMS force= -1038.330984 0.3573862468E-03 after 1728 steps, step: 0.22778E-03 mylbfgs> Energy and RMS force= -1038.330984 0.2325723489E-03 after 1729 steps, step: 0.25842E-03 mylbfgs> Energy and RMS force= -1038.330984 0.1732665866E-03 after 1730 steps, step: 0.14103E-03 mylbfgs> Energy and RMS force= -1038.330984 0.2410367370E-03 after 1731 steps, step: 0.23993E-03 mylbfgs> Energy and RMS force= -1038.330985 0.2958960053E-03 after 1732 steps, step: 0.14312E-03 mylbfgs> Energy and RMS force= -1038.330985 0.2415583924E-03 after 1733 steps, step: 0.14871E-03 mylbfgs> Energy and RMS force= -1038.330985 0.3468248913E-03 after 1734 steps, step: 0.31006E-03 mylbfgs> Energy and RMS force= -1038.330985 0.2534669885E-03 after 1735 steps, step: 0.10458E-03 mylbfgs> Energy and RMS force= -1038.330985 0.2327823273E-03 after 1736 steps, step: 0.62760E-04 mylbfgs> Energy and RMS force= -1038.330985 0.2996332859E-03 after 1737 steps, step: 0.32224E-03 mylbfgs> Energy and RMS force= -1038.330985 0.5183080937E-03 after 1738 steps, step: 0.29111E-03 mylbfgs> Energy and RMS force= -1038.330985 0.2473531677E-03 after 1739 steps, step: 0.65758E-04 mylbfgs> Energy and RMS force= -1038.330985 0.1816831386E-03 after 1740 steps, step: 0.14926E-03 mylbfgs> Energy and RMS force= -1038.330985 0.2268399550E-03 after 1741 steps, step: 0.20089E-03 mylbfgs> Energy and RMS force= -1038.330986 0.2473102586E-03 after 1742 steps, step: 0.27947E-03 mylbfgs> Energy and RMS force= -1038.330985 0.9081503911E-03 after 1743 steps, step: 0.60683E-03 mylbfgs> Energy and RMS force= -1038.330986 0.2239025812E-03 after 1744 steps, step: 0.70586E-04 mylbfgs> Energy and RMS force= -1038.330986 0.1645292193E-03 after 1745 steps, step: 0.37112E-04 mylbfgs> Energy and RMS force= -1038.330986 0.2142141793E-03 after 1746 steps, step: 0.15458E-03 mylbfgs> Energy and RMS force= -1038.330986 0.2701990243E-03 after 1747 steps, step: 0.24574E-03 mylbfgs> Energy and RMS force= -1038.330986 0.6314603220E-03 after 1748 steps, step: 0.67178E-03 mylbfgs> Energy and RMS force= -1038.330986 0.1914751375E-03 after 1749 steps, step: 0.74855E-04 mylbfgs> Energy and RMS force= -1038.330986 0.1852492454E-03 after 1750 steps, step: 0.39367E-04 mylbfgs> Energy and RMS force= -1038.330986 0.2335358193E-03 after 1751 steps, step: 0.15895E-03 mylbfgs> Energy and RMS force= -1038.330987 0.6223712752E-03 after 1752 steps, step: 0.35100E-03 mylbfgs> Energy and RMS force= -1038.330987 0.2223345660E-03 after 1753 steps, step: 0.14235E-03 mylbfgs> Energy and RMS force= -1038.330987 0.1542569290E-03 after 1754 steps, step: 0.11957E-03 mylbfgs> Energy and RMS force= -1038.330987 0.1858651532E-03 after 1755 steps, step: 0.18064E-03 mylbfgs> Energy and RMS force= -1038.330987 0.2251425819E-03 after 1756 steps, step: 0.23294E-03 mylbfgs> Energy and RMS force= -1038.330987 0.5028493019E-03 after 1757 steps, step: 0.47649E-03 mylbfgs> Energy and RMS force= -1038.330987 0.1561084083E-03 after 1758 steps, step: 0.11501E-03 mylbfgs> Energy and RMS force= -1038.330987 0.1512683815E-03 after 1759 steps, step: 0.59062E-04 mylbfgs> Energy and RMS force= -1038.330987 0.1978093975E-03 after 1760 steps, step: 0.84902E-04 mylbfgs> Energy and RMS force= -1038.330987 0.3611620981E-03 after 1761 steps, step: 0.23392E-03 mylbfgs> Energy and RMS force= -1038.330987 0.2044904958E-03 after 1762 steps, step: 0.26961E-03 mylbfgs> Energy and RMS force= -1038.330987 0.1514240921E-03 after 1763 steps, step: 0.15943E-03 mylbfgs> Energy and RMS force= -1038.330987 0.2316221145E-03 after 1764 steps, step: 0.25954E-03 mylbfgs> Energy and RMS force= -1038.330988 0.2853664400E-03 after 1765 steps, step: 0.19425E-03 mylbfgs> Energy and RMS force= -1038.330988 0.2224304386E-03 after 1766 steps, step: 0.86576E-04 mylbfgs> Energy and RMS force= -1038.330988 0.3054965658E-03 after 1767 steps, step: 0.26536E-03 mylbfgs> Energy and RMS force= -1038.330988 0.3292748311E-03 after 1768 steps, step: 0.14760E-03 mylbfgs> Energy and RMS force= -1038.330988 0.2366538400E-03 after 1769 steps, step: 0.52980E-04 mylbfgs> Energy and RMS force= -1038.330988 0.1958088025E-03 after 1770 steps, step: 0.37342E-03 mylbfgs> Energy and RMS force= -1038.330988 0.2226336261E-03 after 1771 steps, step: 0.22485E-03 mylbfgs> Energy and RMS force= -1038.330988 0.4502512254E-03 after 1772 steps, step: 0.62829E-03 mylbfgs> Energy and RMS force= -1038.330988 0.1769965826E-03 after 1773 steps, step: 0.13266E-03 mylbfgs> Energy and RMS force= -1038.330988 0.1575813990E-03 after 1774 steps, step: 0.85997E-04 mylbfgs> Energy and RMS force= -1038.330988 0.1997177570E-03 after 1775 steps, step: 0.96409E-04 mylbfgs> Energy and RMS force= -1038.330988 0.4403482148E-03 after 1776 steps, step: 0.26871E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1692252422E-03 after 1777 steps, step: 0.76144E-04 mylbfgs> Energy and RMS force= -1038.330989 0.1281546723E-03 after 1778 steps, step: 0.14379E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1622659016E-03 after 1779 steps, step: 0.17283E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2094918895E-03 after 1780 steps, step: 0.20725E-03 mylbfgs> Energy and RMS force= -1038.330989 0.4423030052E-03 after 1781 steps, step: 0.38912E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1427881958E-03 after 1782 steps, step: 0.12250E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1338749119E-03 after 1783 steps, step: 0.84805E-04 mylbfgs> Energy and RMS force= -1038.330989 0.1739883483E-03 after 1784 steps, step: 0.10733E-03 mylbfgs> Energy and RMS force= -1038.330989 0.3001141885E-03 after 1785 steps, step: 0.18883E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1709092179E-03 after 1786 steps, step: 0.23974E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1287980442E-03 after 1787 steps, step: 0.16666E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1930592011E-03 after 1788 steps, step: 0.23477E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2161367405E-03 after 1789 steps, step: 0.13350E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1702560131E-03 after 1790 steps, step: 0.62033E-04 mylbfgs> Energy and RMS force= -1038.330989 0.2674693029E-03 after 1791 steps, step: 0.15935E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2119073172E-03 after 1792 steps, step: 0.10844E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1509474391E-03 after 1793 steps, step: 0.35950E-04 mylbfgs> Energy and RMS force= -1038.330989 0.1244711445E-03 after 1794 steps, step: 0.20445E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1784762870E-03 after 1795 steps, step: 0.12831E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1402479355E-03 after 1796 steps, step: 0.14137E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2550433218E-03 after 1797 steps, step: 0.17050E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1176020224E-03 after 1798 steps, step: 0.71763E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1047846108E-03 after 1799 steps, step: 0.44554E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1535011520E-03 after 1800 steps, step: 0.87509E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2603928804E-03 after 1801 steps, step: 0.15831E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1057534061E-03 after 1802 steps, step: 0.44273E-04 mylbfgs> Energy and RMS force= -1038.330990 0.7804457254E-04 after 1803 steps, step: 0.76058E-04 mylbfgs> Energy and RMS force= -1038.330990 0.9765552400E-04 after 1804 steps, step: 0.90946E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1278230451E-03 after 1805 steps, step: 0.91972E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2386498785E-03 after 1806 steps, step: 0.19204E-03 mylbfgs> Energy and RMS force= -1038.330990 0.8952385758E-04 after 1807 steps, step: 0.52594E-04 mylbfgs> Energy and RMS force= -1038.330990 0.9726530384E-04 after 1808 steps, step: 0.33999E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1331266702E-03 after 1809 steps, step: 0.41675E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2500459172E-03 after 1810 steps, step: 0.13529E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1412023159E-03 after 1811 steps, step: 0.16973E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1088515832E-03 after 1812 steps, step: 0.14215E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1619737279E-03 after 1813 steps, step: 0.18337E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2091856231E-03 after 1814 steps, step: 0.14350E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1332326741E-03 after 1815 steps, step: 0.36253E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1120788171E-03 after 1816 steps, step: 0.66591E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1445674912E-03 after 1817 steps, step: 0.49047E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1202983666E-03 after 1818 steps, step: 0.77405E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2158408551E-03 after 1819 steps, step: 0.17511E-03 mylbfgs> Energy and RMS force= -1038.330990 0.9844530888E-04 after 1820 steps, step: 0.94656E-04 mylbfgs> Energy and RMS force= -1038.330990 0.8553922507E-04 after 1821 steps, step: 0.20132E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1301071070E-03 after 1822 steps, step: 0.74194E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2232107400E-03 after 1823 steps, step: 0.11521E-03 mylbfgs> Energy and RMS force= -1038.330990 0.9704371590E-04 after 1824 steps, step: 0.24170E-04 mylbfgs> Energy and RMS force= -1038.330990 0.7821601070E-04 after 1825 steps, step: 0.52523E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1033300395E-03 after 1826 steps, step: 0.83259E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1360090019E-03 after 1827 steps, step: 0.11845E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2736714470E-03 after 1828 steps, step: 0.24405E-03 mylbfgs> Energy and RMS force= -1038.330990 0.8645326557E-04 after 1829 steps, step: 0.56387E-04 mylbfgs> Energy and RMS force= -1038.330990 0.8336355278E-04 after 1830 steps, step: 0.36969E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1061806603E-03 after 1831 steps, step: 0.53867E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2290113732E-03 after 1832 steps, step: 0.10820E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1063057983E-03 after 1833 steps, step: 0.93381E-04 mylbfgs> Energy and RMS force= -1038.330990 0.8131650911E-04 after 1834 steps, step: 0.91541E-04 mylbfgs> Energy and RMS force= -1038.330990 0.9735236613E-04 after 1835 steps, step: 0.98568E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1888593021E-03 after 1836 steps, step: 0.11572E-03 mylbfgs> Energy and RMS force= -1038.330990 0.9715272839E-04 after 1837 steps, step: 0.40345E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8032856649E-04 after 1838 steps, step: 0.57095E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9819076519E-04 after 1839 steps, step: 0.66217E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1965464781E-03 after 1840 steps, step: 0.13590E-03 mylbfgs> Energy and RMS force= -1038.330991 0.9511841268E-04 after 1841 steps, step: 0.77521E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7750003450E-04 after 1842 steps, step: 0.67409E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9683096399E-04 after 1843 steps, step: 0.86227E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1817658308E-03 after 1844 steps, step: 0.11272E-03 mylbfgs> Energy and RMS force= -1038.330991 0.9597384059E-04 after 1845 steps, step: 0.42587E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7962689686E-04 after 1846 steps, step: 0.59486E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9417453617E-04 after 1847 steps, step: 0.53496E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1773907699E-03 after 1848 steps, step: 0.11620E-03 mylbfgs> Energy and RMS force= -1038.330991 0.8982907921E-04 after 1849 steps, step: 0.86925E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7178132989E-04 after 1850 steps, step: 0.46360E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1043286759E-03 after 1851 steps, step: 0.82703E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1554615531E-03 after 1852 steps, step: 0.81705E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9557698638E-04 after 1853 steps, step: 0.35612E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7616811734E-04 after 1854 steps, step: 0.10279E-03 mylbfgs> Energy and RMS force= -1038.330991 0.8577325056E-04 after 1855 steps, step: 0.55155E-04 mylbfgs> Energy and RMS force= -1038.330991 0.2026089270E-03 after 1856 steps, step: 0.18194E-03 mylbfgs> Energy and RMS force= -1038.330991 0.7757813630E-04 after 1857 steps, step: 0.29003E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6744670931E-04 after 1858 steps, step: 0.34370E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8371147374E-04 after 1859 steps, step: 0.55563E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1842791326E-03 after 1860 steps, step: 0.87085E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8025280476E-04 after 1861 steps, step: 0.23703E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5843735060E-04 after 1862 steps, step: 0.47938E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6884382309E-04 after 1863 steps, step: 0.48731E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8108909810E-04 after 1864 steps, step: 0.71065E-04 mylbfgs> Energy and RMS force= -1038.330991 0.2594693424E-03 after 1865 steps, step: 0.14579E-03 mylbfgs> Energy and RMS force= -1038.330991 0.6361446797E-04 after 1866 steps, step: 0.40534E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5198515821E-04 after 1867 steps, step: 0.20973E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6935934572E-04 after 1868 steps, step: 0.45457E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8907963227E-04 after 1869 steps, step: 0.61614E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1747599080E-03 after 1870 steps, step: 0.15300E-03 mylbfgs> Energy and RMS force= -1038.330991 0.5487217958E-04 after 1871 steps, step: 0.24130E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5115016729E-04 after 1872 steps, step: 0.22375E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6402726305E-04 after 1873 steps, step: 0.41714E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1233301053E-03 after 1874 steps, step: 0.64172E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6102573915E-04 after 1875 steps, step: 0.54402E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4831432352E-04 after 1876 steps, step: 0.25127E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6629146154E-04 after 1877 steps, step: 0.34743E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1034663256E-03 after 1878 steps, step: 0.53314E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6721593316E-04 after 1879 steps, step: 0.33307E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5344512273E-04 after 1880 steps, step: 0.61360E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7464294070E-04 after 1881 steps, step: 0.45349E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6941270949E-04 after 1882 steps, step: 0.55928E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7454646893E-04 after 1883 steps, step: 0.71204E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1230318206E-03 after 1884 steps, step: 0.10226E-03 mylbfgs> Energy and RMS force= -1038.330991 0.5925679826E-04 after 1885 steps, step: 0.15259E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5647337526E-04 after 1886 steps, step: 0.17901E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6559135749E-04 after 1887 steps, step: 0.48323E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1489201458E-03 after 1888 steps, step: 0.10342E-03 mylbfgs> Energy and RMS force= -1038.330991 0.5876815222E-04 after 1889 steps, step: 0.41143E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4620436905E-04 after 1890 steps, step: 0.32336E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5531965277E-04 after 1891 steps, step: 0.44287E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7783068922E-04 after 1892 steps, step: 0.52836E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7297504880E-04 after 1893 steps, step: 0.73008E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4401103790E-04 after 1894 steps, step: 0.12877E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5227716863E-04 after 1895 steps, step: 0.24223E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6902687256E-04 after 1896 steps, step: 0.30522E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5337096730E-04 after 1897 steps, step: 0.59856E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6589690466E-04 after 1898 steps, step: 0.60104E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5170622068E-04 after 1899 steps, step: 0.52731E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4812783438E-04 after 1900 steps, step: 0.22936E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8423703361E-04 after 1901 steps, step: 0.50627E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5401130498E-04 after 1902 steps, step: 0.29456E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4660106631E-04 after 1903 steps, step: 0.14039E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5903416501E-04 after 1904 steps, step: 0.46779E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9712606670E-04 after 1905 steps, step: 0.60812E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5151242340E-04 after 1906 steps, step: 0.14206E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4068117251E-04 after 1907 steps, step: 0.32544E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4376047725E-04 after 1908 steps, step: 0.25227E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9444152162E-04 after 1909 steps, step: 0.64691E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4381358688E-04 after 1910 steps, step: 0.49614E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3231073027E-04 after 1911 steps, step: 0.89091E-05 mylbfgs> Energy and RMS force= -1038.330991 0.4267746242E-04 after 1912 steps, step: 0.23052E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8522141929E-04 after 1913 steps, step: 0.42616E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5051937684E-04 after 1914 steps, step: 0.21684E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3770863742E-04 after 1915 steps, step: 0.52367E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4206154963E-04 after 1916 steps, step: 0.29361E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1177713315E-03 after 1917 steps, step: 0.81223E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4140187772E-04 after 1918 steps, step: 0.16900E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3594870027E-04 after 1919 steps, step: 0.12545E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4391339208E-04 after 1920 steps, step: 0.24486E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8717220919E-04 after 1921 steps, step: 0.47299E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4647446631E-04 after 1922 steps, step: 0.44867E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3552336876E-04 after 1923 steps, step: 0.40399E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5021270637E-04 after 1924 steps, step: 0.41337E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6706143140E-04 after 1925 steps, step: 0.49049E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4397881797E-04 after 1926 steps, step: 0.15566E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4444871957E-04 after 1927 steps, step: 0.32743E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6077213927E-04 after 1928 steps, step: 0.29704E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4975193370E-04 after 1929 steps, step: 0.41121E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8938239809E-04 after 1930 steps, step: 0.83845E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5066540886E-04 after 1931 steps, step: 0.57285E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4310657532E-04 after 1932 steps, step: 0.11197E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6673442917E-04 after 1933 steps, step: 0.43196E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8569971945E-04 after 1934 steps, step: 0.60920E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4841813818E-04 after 1935 steps, step: 0.21214E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4006718788E-04 after 1936 steps, step: 0.56857E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4698692460E-04 after 1937 steps, step: 0.48564E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1507340291E-03 after 1938 steps, step: 0.12001E-03 mylbfgs> Energy and RMS force= -1038.330991 0.4415183951E-04 after 1939 steps, step: 0.24967E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3471510093E-04 after 1940 steps, step: 0.16254E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4472901634E-04 after 1941 steps, step: 0.29532E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6494485419E-04 after 1942 steps, step: 0.52057E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6726667746E-04 after 1943 steps, step: 0.92452E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4084752856E-04 after 1944 steps, step: 0.33980E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4420159394E-04 after 1945 steps, step: 0.37816E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5382245406E-04 after 1946 steps, step: 0.32467E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6797059232E-04 after 1947 steps, step: 0.68009E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4679933456E-04 after 1948 steps, step: 0.37302E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4191114131E-04 after 1949 steps, step: 0.20681E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4847535189E-04 after 1950 steps, step: 0.33677E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9885643534E-04 after 1951 steps, step: 0.79792E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4364015047E-04 after 1952 steps, step: 0.22277E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3693058442E-04 after 1953 steps, step: 0.32486E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4364175234E-04 after 1954 steps, step: 0.34412E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6731661279E-04 after 1955 steps, step: 0.67329E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7269500309E-04 after 1956 steps, step: 0.10109E-03 mylbfgs> Energy and RMS force= -1038.330991 0.3796965398E-04 after 1957 steps, step: 0.91785E-05 mylbfgs> Energy and RMS force= -1038.330991 0.4338121562E-04 after 1958 steps, step: 0.13662E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5341934095E-04 after 1959 steps, step: 0.33646E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1050191261E-03 after 1960 steps, step: 0.11098E-03 mylbfgs> Energy and RMS force= -1038.330991 0.4353569509E-04 after 1961 steps, step: 0.45797E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4014234869E-04 after 1962 steps, step: 0.29993E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5089505971E-04 after 1963 steps, step: 0.51626E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9504826926E-04 after 1964 steps, step: 0.86910E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5107908690E-04 after 1965 steps, step: 0.42009E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3871708733E-04 after 1966 steps, step: 0.31424E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4854290759E-04 after 1967 steps, step: 0.31559E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7436487324E-04 after 1968 steps, step: 0.59918E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4419639284E-04 after 1969 steps, step: 0.36738E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3837531455E-04 after 1970 steps, step: 0.42198E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5005832486E-04 after 1971 steps, step: 0.36643E-04 mylbfgs> Energy and RMS force= -1038.330991 0.5651841693E-04 after 1972 steps, step: 0.54124E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4666234533E-04 after 1973 steps, step: 0.41504E-04 mylbfgs> Energy and RMS force= -1038.330991 0.4420894553E-04 after 1974 steps, step: 0.42912E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4828899361E-04 after 1975 steps, step: 0.28086E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4918247532E-04 after 1976 steps, step: 0.41462E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5688196325E-04 after 1977 steps, step: 0.69573E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4050011751E-04 after 1978 steps, step: 0.34879E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4280407506E-04 after 1979 steps, step: 0.39658E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5113128549E-04 after 1980 steps, step: 0.43118E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6988812499E-04 after 1981 steps, step: 0.69871E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4069689526E-04 after 1982 steps, step: 0.25028E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3599910588E-04 after 1983 steps, step: 0.13664E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3982914335E-04 after 1984 steps, step: 0.25643E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8103752178E-04 after 1985 steps, step: 0.63822E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3154843103E-04 after 1986 steps, step: 0.11239E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2634395936E-04 after 1987 steps, step: 0.16867E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3094464726E-04 after 1988 steps, step: 0.23107E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4344104433E-04 after 1989 steps, step: 0.33927E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5082457884E-04 after 1990 steps, step: 0.60594E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2799248281E-04 after 1991 steps, step: 0.88210E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3360497732E-04 after 1992 steps, step: 0.99155E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3943999265E-04 after 1993 steps, step: 0.22446E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8806323557E-04 after 1994 steps, step: 0.68373E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3014772043E-04 after 1995 steps, step: 0.19349E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2719507829E-04 after 1996 steps, step: 0.15332E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3302969568E-04 after 1997 steps, step: 0.29169E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6175495568E-04 after 1998 steps, step: 0.43233E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3063577698E-04 after 1999 steps, step: 0.29385E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2413110971E-04 after 2000 steps, step: 0.12897E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3275814807E-04 after 2001 steps, step: 0.16970E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4869859370E-04 after 2002 steps, step: 0.31723E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3191796027E-04 after 2003 steps, step: 0.22923E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2917989890E-04 after 2004 steps, step: 0.40875E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3914713822E-04 after 2005 steps, step: 0.26885E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3360731206E-04 after 2006 steps, step: 0.26547E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4810166169E-04 after 2007 steps, step: 0.50193E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4175871736E-04 after 2008 steps, step: 0.32814E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3197561297E-04 after 2009 steps, step: 0.88455E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3389134292E-04 after 2010 steps, step: 0.30712E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6080794332E-04 after 2011 steps, step: 0.39233E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3825258871E-04 after 2012 steps, step: 0.21346E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2990921303E-04 after 2013 steps, step: 0.41033E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3747887619E-04 after 2014 steps, step: 0.23783E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3057914017E-04 after 2015 steps, step: 0.36961E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3784998345E-04 after 2016 steps, step: 0.24553E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5029988873E-04 after 2017 steps, step: 0.36075E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4140987441E-04 after 2018 steps, step: 0.18410E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3106455912E-04 after 2019 steps, step: 0.12592E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3113039685E-04 after 2020 steps, step: 0.32886E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5760764217E-04 after 2021 steps, step: 0.46676E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4039896482E-04 after 2022 steps, step: 0.27538E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3139231581E-04 after 2023 steps, step: 0.26510E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3603443404E-04 after 2024 steps, step: 0.13054E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3276462906E-04 after 2025 steps, step: 0.17013E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8534031719E-04 after 2026 steps, step: 0.45326E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3482368864E-04 after 2027 steps, step: 0.23811E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2991257416E-04 after 2028 steps, step: 0.11144E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2913513531E-04 after 2029 steps, step: 0.30213E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3409159510E-04 after 2030 steps, step: 0.33016E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5312874757E-04 after 2031 steps, step: 0.50483E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3639576683E-04 after 2032 steps, step: 0.62239E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2690401503E-04 after 2033 steps, step: 0.63474E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2584253682E-04 after 2034 steps, step: 0.13180E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6099283025E-04 after 2035 steps, step: 0.42675E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3563433155E-04 after 2036 steps, step: 0.30669E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2758076954E-04 after 2037 steps, step: 0.29773E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3441480637E-04 after 2038 steps, step: 0.34379E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5657944280E-04 after 2039 steps, step: 0.52896E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3527466016E-04 after 2040 steps, step: 0.33259E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3588908813E-04 after 2041 steps, step: 0.28281E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4052102770E-04 after 2042 steps, step: 0.20137E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3167069242E-04 after 2043 steps, step: 0.18384E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3053817371E-04 after 2044 steps, step: 0.58032E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5856377964E-04 after 2045 steps, step: 0.44364E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3292783153E-04 after 2046 steps, step: 0.27559E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2618383882E-04 after 2047 steps, step: 0.19557E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4176722243E-04 after 2048 steps, step: 0.16261E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3993318786E-04 after 2049 steps, step: 0.20207E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2772691611E-04 after 2050 steps, step: 0.83404E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2752044188E-04 after 2051 steps, step: 0.28036E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4408692776E-04 after 2052 steps, step: 0.24601E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2922004389E-04 after 2053 steps, step: 0.25808E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2440616307E-04 after 2054 steps, step: 0.27238E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3532702519E-04 after 2055 steps, step: 0.17788E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3325478146E-04 after 2056 steps, step: 0.18591E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2702860464E-04 after 2057 steps, step: 0.14202E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3316714538E-04 after 2058 steps, step: 0.25651E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2950570298E-04 after 2059 steps, step: 0.27988E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2822923174E-04 after 2060 steps, step: 0.33113E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4711904577E-04 after 2061 steps, step: 0.48997E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3815105827E-04 after 2062 steps, step: 0.20198E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2753852105E-04 after 2063 steps, step: 0.10016E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2700277875E-04 after 2064 steps, step: 0.19196E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4935150788E-04 after 2065 steps, step: 0.26042E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3110929277E-04 after 2066 steps, step: 0.28397E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2402667385E-04 after 2067 steps, step: 0.35536E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3222802986E-04 after 2068 steps, step: 0.32340E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4513803836E-04 after 2069 steps, step: 0.35171E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2938054222E-04 after 2070 steps, step: 0.16218E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2626120136E-04 after 2071 steps, step: 0.13539E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2938376097E-04 after 2072 steps, step: 0.17920E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4282500839E-04 after 2073 steps, step: 0.49806E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4513800117E-04 after 2074 steps, step: 0.56760E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2685612906E-04 after 2075 steps, step: 0.17336E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2693380852E-04 after 2076 steps, step: 0.18098E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3240824570E-04 after 2077 steps, step: 0.23907E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8513492658E-04 after 2078 steps, step: 0.53790E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2587260882E-04 after 2079 steps, step: 0.96857E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2243322629E-04 after 2080 steps, step: 0.74505E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2978464134E-04 after 2081 steps, step: 0.17809E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3623454645E-04 after 2082 steps, step: 0.34334E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1144700905E-03 after 2083 steps, step: 0.88326E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2694389673E-04 after 2084 steps, step: 0.13035E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2242760138E-04 after 2085 steps, step: 0.80531E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3059211064E-04 after 2086 steps, step: 0.25615E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5221033713E-04 after 2087 steps, step: 0.28944E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3070310512E-04 after 2088 steps, step: 0.35206E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2492353320E-04 after 2089 steps, step: 0.18763E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4180455738E-04 after 2090 steps, step: 0.25855E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3538301932E-04 after 2091 steps, step: 0.16706E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3043796816E-04 after 2092 steps, step: 0.23733E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3973402042E-04 after 2093 steps, step: 0.39168E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3709349979E-04 after 2094 steps, step: 0.31690E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2890143131E-04 after 2095 steps, step: 0.53351E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3135976756E-04 after 2096 steps, step: 0.25605E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4691111723E-04 after 2097 steps, step: 0.23294E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3097369244E-04 after 2098 steps, step: 0.91470E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2747226995E-04 after 2099 steps, step: 0.30279E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2925699724E-04 after 2100 steps, step: 0.19490E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6850825495E-04 after 2101 steps, step: 0.48931E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2758201670E-04 after 2102 steps, step: 0.22763E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2308256963E-04 after 2103 steps, step: 0.63272E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2939429055E-04 after 2104 steps, step: 0.15272E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6099798950E-04 after 2105 steps, step: 0.28141E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3188092879E-04 after 2106 steps, step: 0.10668E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2300631423E-04 after 2107 steps, step: 0.24313E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2705180818E-04 after 2108 steps, step: 0.16737E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3310863044E-04 after 2109 steps, step: 0.36587E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1726606725E-03 after 2110 steps, step: 0.74345E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2616693551E-04 after 2111 steps, step: 0.28532E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2011837967E-04 after 2112 steps, step: 0.41656E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2427075959E-04 after 2113 steps, step: 0.15460E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3364866986E-04 after 2114 steps, step: 0.25297E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5690658641E-04 after 2115 steps, step: 0.70437E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2443297701E-04 after 2116 steps, step: 0.14863E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2511939007E-04 after 2117 steps, step: 0.12072E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3155598607E-04 after 2118 steps, step: 0.23378E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7123852397E-04 after 2119 steps, step: 0.53683E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3079957071E-04 after 2120 steps, step: 0.16506E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2476953131E-04 after 2121 steps, step: 0.15374E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2978643715E-04 after 2122 steps, step: 0.20017E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3335308071E-04 after 2123 steps, step: 0.36354E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5749281631E-04 after 2124 steps, step: 0.64450E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5479953936E-04 after 2125 steps, step: 0.83244E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2324303523E-04 after 2126 steps, step: 0.17426E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2396145912E-04 after 2127 steps, step: 0.12075E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3704540711E-04 after 2128 steps, step: 0.17210E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3909334825E-04 after 2129 steps, step: 0.41192E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3767832916E-04 after 2130 steps, step: 0.45970E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2731840120E-04 after 2131 steps, step: 0.38239E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2891573357E-04 after 2132 steps, step: 0.22673E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3168211119E-04 after 2133 steps, step: 0.28996E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3164402324E-04 after 2134 steps, step: 0.35545E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4097172876E-04 after 2135 steps, step: 0.32011E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2421135146E-04 after 2136 steps, step: 0.93683E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2377848218E-04 after 2137 steps, step: 0.10483E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3389615151E-04 after 2138 steps, step: 0.27671E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6191293765E-04 after 2139 steps, step: 0.53328E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2595951432E-04 after 2140 steps, step: 0.44746E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2266185931E-04 after 2141 steps, step: 0.96311E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2973600302E-04 after 2142 steps, step: 0.18815E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4247244012E-04 after 2143 steps, step: 0.29868E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5530585919E-04 after 2144 steps, step: 0.57376E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2514658922E-04 after 2145 steps, step: 0.44765E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2805732081E-04 after 2146 steps, step: 0.78218E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3383158621E-04 after 2147 steps, step: 0.17214E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5296775755E-04 after 2148 steps, step: 0.45416E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4843631543E-04 after 2149 steps, step: 0.72405E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2537108063E-04 after 2150 steps, step: 0.67040E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2935614063E-04 after 2151 steps, step: 0.10921E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3635690181E-04 after 2152 steps, step: 0.21721E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4143960322E-04 after 2153 steps, step: 0.48229E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3468842291E-04 after 2154 steps, step: 0.38359E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3023670183E-04 after 2155 steps, step: 0.25161E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3108885213E-04 after 2156 steps, step: 0.17436E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3719078376E-04 after 2157 steps, step: 0.25132E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2965994128E-04 after 2158 steps, step: 0.36438E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2642940875E-04 after 2159 steps, step: 0.25486E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3197541267E-04 after 2160 steps, step: 0.31128E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5232041496E-04 after 2161 steps, step: 0.39167E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2714651408E-04 after 2162 steps, step: 0.94912E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2789880334E-04 after 2163 steps, step: 0.18987E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3443355974E-04 after 2164 steps, step: 0.22318E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6331986533E-04 after 2165 steps, step: 0.59807E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2736308257E-04 after 2166 steps, step: 0.17747E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2600698427E-04 after 2167 steps, step: 0.14772E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3155434418E-04 after 2168 steps, step: 0.21256E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4466246757E-04 after 2169 steps, step: 0.40504E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5438319991E-04 after 2170 steps, step: 0.61438E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2657897077E-04 after 2171 steps, step: 0.79300E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2901269357E-04 after 2172 steps, step: 0.14424E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3571971677E-04 after 2173 steps, step: 0.22551E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7756103565E-04 after 2174 steps, step: 0.65176E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3114824661E-04 after 2175 steps, step: 0.28817E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2647836697E-04 after 2176 steps, step: 0.19398E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3450216783E-04 after 2177 steps, step: 0.27979E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6102229873E-04 after 2178 steps, step: 0.48615E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3425092492E-04 after 2179 steps, step: 0.29710E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2601637553E-04 after 2180 steps, step: 0.20839E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3239402770E-04 after 2181 steps, step: 0.22577E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4998422207E-04 after 2182 steps, step: 0.44468E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3421374755E-04 after 2183 steps, step: 0.37375E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2809684859E-04 after 2184 steps, step: 0.36266E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5026972498E-04 after 2185 steps, step: 0.45594E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3585032238E-04 after 2186 steps, step: 0.24638E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3189556260E-04 after 2187 steps, step: 0.25172E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3049960102E-04 after 2188 steps, step: 0.39811E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9829661120E-04 after 2189 steps, step: 0.52983E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3082829844E-04 after 2190 steps, step: 0.63164E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2296313631E-04 after 2191 steps, step: 0.74433E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3125280126E-04 after 2192 steps, step: 0.27653E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3253673828E-04 after 2193 steps, step: 0.30989E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6923969263E-04 after 2194 steps, step: 0.69854E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4466565063E-04 after 2195 steps, step: 0.72075E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2197286660E-04 after 2196 steps, step: 0.13608E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2383321997E-04 after 2197 steps, step: 0.79235E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2880564857E-04 after 2198 steps, step: 0.19487E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6114708013E-04 after 2199 steps, step: 0.60050E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2726045103E-04 after 2200 steps, step: 0.52426E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1994566028E-04 after 2201 steps, step: 0.12816E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3113067985E-04 after 2202 steps, step: 0.29379E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5048563204E-04 after 2203 steps, step: 0.30721E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2698789602E-04 after 2204 steps, step: 0.73957E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2209488887E-04 after 2205 steps, step: 0.17920E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2618544025E-04 after 2206 steps, step: 0.15673E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3575737809E-04 after 2207 steps, step: 0.41120E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1120960436E-03 after 2208 steps, step: 0.92061E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2199685557E-04 after 2209 steps, step: 0.37095E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1812680556E-04 after 2210 steps, step: 0.38387E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2538204560E-04 after 2211 steps, step: 0.16480E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3828144300E-04 after 2212 steps, step: 0.27583E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3756818501E-04 after 2213 steps, step: 0.55919E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2421513722E-04 after 2214 steps, step: 0.25090E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2761715638E-04 after 2215 steps, step: 0.26527E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3492495732E-04 after 2216 steps, step: 0.24146E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3696462754E-04 after 2217 steps, step: 0.57464E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3341134649E-04 after 2218 steps, step: 0.32974E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2705012199E-04 after 2219 steps, step: 0.26401E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2720655567E-04 after 2220 steps, step: 0.22579E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3212329743E-04 after 2221 steps, step: 0.33140E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4579020161E-04 after 2222 steps, step: 0.50305E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2451728178E-04 after 2223 steps, step: 0.11368E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2611545953E-04 after 2224 steps, step: 0.12778E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3121821036E-04 after 2225 steps, step: 0.23355E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6563099232E-04 after 2226 steps, step: 0.54002E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2554523212E-04 after 2227 steps, step: 0.17638E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2143030356E-04 after 2228 steps, step: 0.15341E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2877517645E-04 after 2229 steps, step: 0.23786E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4929336708E-04 after 2230 steps, step: 0.36153E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2662846348E-04 after 2231 steps, step: 0.26503E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2076106404E-04 after 2232 steps, step: 0.16066E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2811353027E-04 after 2233 steps, step: 0.21551E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4401513866E-04 after 2234 steps, step: 0.30096E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2943861720E-04 after 2235 steps, step: 0.25462E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2259089525E-04 after 2236 steps, step: 0.25773E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3337828259E-04 after 2237 steps, step: 0.26828E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3335221123E-04 after 2238 steps, step: 0.29441E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2681436869E-04 after 2239 steps, step: 0.23883E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4230572163E-04 after 2240 steps, step: 0.49653E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3139739069E-04 after 2241 steps, step: 0.23777E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2749590057E-04 after 2242 steps, step: 0.10391E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5530748765E-04 after 2243 steps, step: 0.51757E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3719288455E-04 after 2244 steps, step: 0.28842E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2547680705E-04 after 2245 steps, step: 0.65834E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2130427618E-04 after 2246 steps, step: 0.29306E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3385339199E-04 after 2247 steps, step: 0.31915E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3140106681E-04 after 2248 steps, step: 0.44323E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2952469628E-04 after 2249 steps, step: 0.27895E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2580346226E-04 after 2250 steps, step: 0.25806E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2995537542E-04 after 2251 steps, step: 0.20367E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6015027341E-04 after 2252 steps, step: 0.42104E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2386965938E-04 after 2253 steps, step: 0.11020E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2315559644E-04 after 2254 steps, step: 0.12381E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2810409719E-04 after 2255 steps, step: 0.26408E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5868102801E-04 after 2256 steps, step: 0.41730E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2605446931E-04 after 2257 steps, step: 0.26794E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2160635294E-04 after 2258 steps, step: 0.15395E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2837371760E-04 after 2259 steps, step: 0.21509E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3859395446E-04 after 2260 steps, step: 0.36154E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4194706915E-04 after 2261 steps, step: 0.61728E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2131339962E-04 after 2262 steps, step: 0.10351E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2454055298E-04 after 2263 steps, step: 0.13244E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2761051646E-04 after 2264 steps, step: 0.19385E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9081049762E-04 after 2265 steps, step: 0.70367E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2357569991E-04 after 2266 steps, step: 0.10676E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1794693635E-04 after 2267 steps, step: 0.70197E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2343500408E-04 after 2268 steps, step: 0.24512E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2862696005E-04 after 2269 steps, step: 0.31381E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8300336372E-04 after 2270 steps, step: 0.74317E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2024108425E-04 after 2271 steps, step: 0.14552E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1720100902E-04 after 2272 steps, step: 0.74810E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2302935443E-04 after 2273 steps, step: 0.21663E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3364159225E-04 after 2274 steps, step: 0.36808E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4120775531E-04 after 2275 steps, step: 0.65479E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1910931494E-04 after 2276 steps, step: 0.80655E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2175394230E-04 after 2277 steps, step: 0.13783E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2655665646E-04 after 2278 steps, step: 0.16517E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6383772664E-04 after 2279 steps, step: 0.51735E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2795980378E-04 after 2280 steps, step: 0.31733E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2309732726E-04 after 2281 steps, step: 0.15553E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2854047349E-04 after 2282 steps, step: 0.31435E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4308613589E-04 after 2283 steps, step: 0.43792E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2880542550E-04 after 2284 steps, step: 0.50938E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2409653399E-04 after 2285 steps, step: 0.33620E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4116378627E-04 after 2286 steps, step: 0.45152E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3158803065E-04 after 2287 steps, step: 0.15865E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2752641609E-04 after 2288 steps, step: 0.19449E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3671337741E-04 after 2289 steps, step: 0.39620E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3779000912E-04 after 2290 steps, step: 0.39004E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2687915162E-04 after 2291 steps, step: 0.10979E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2466950070E-04 after 2292 steps, step: 0.39690E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2595520579E-04 after 2293 steps, step: 0.24610E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6714186316E-04 after 2294 steps, step: 0.74988E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2461285669E-04 after 2295 steps, step: 0.14116E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2016014028E-04 after 2296 steps, step: 0.44266E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2750988849E-04 after 2297 steps, step: 0.18476E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4912348859E-04 after 2298 steps, step: 0.42770E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2730848252E-04 after 2299 steps, step: 0.19913E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2123248592E-04 after 2300 steps, step: 0.39925E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2436926473E-04 after 2301 steps, step: 0.21895E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5603892735E-04 after 2302 steps, step: 0.53285E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2411964089E-04 after 2303 steps, step: 0.25763E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1939153207E-04 after 2304 steps, step: 0.78842E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2473788313E-04 after 2305 steps, step: 0.17443E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4853076306E-04 after 2306 steps, step: 0.36672E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2691487569E-04 after 2307 steps, step: 0.18018E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1907848546E-04 after 2308 steps, step: 0.35478E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2224591171E-04 after 2309 steps, step: 0.24510E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4394494806E-04 after 2310 steps, step: 0.47971E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2160687194E-04 after 2311 steps, step: 0.25808E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1799370780E-04 after 2312 steps, step: 0.79996E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2489372192E-04 after 2313 steps, step: 0.16114E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4343121526E-04 after 2314 steps, step: 0.29838E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2642141476E-04 after 2315 steps, step: 0.16935E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2147786930E-04 after 2316 steps, step: 0.46322E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2300434059E-04 after 2317 steps, step: 0.28965E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4824805980E-04 after 2318 steps, step: 0.68513E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2874169791E-04 after 2319 steps, step: 0.53292E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1984853314E-04 after 2320 steps, step: 0.12662E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2543840939E-04 after 2321 steps, step: 0.18157E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4176790892E-04 after 2322 steps, step: 0.33676E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2856659880E-04 after 2323 steps, step: 0.23893E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2408692404E-04 after 2324 steps, step: 0.75552E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3339693619E-04 after 2325 steps, step: 0.40482E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3188367535E-04 after 2326 steps, step: 0.70919E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5555729736E-04 after 2327 steps, step: 0.57393E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2827326650E-04 after 2328 steps, step: 0.24016E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2348615911E-04 after 2329 steps, step: 0.11858E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2706358045E-04 after 2330 steps, step: 0.19978E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6052374232E-04 after 2331 steps, step: 0.71305E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2736695077E-04 after 2332 steps, step: 0.34628E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2249771043E-04 after 2333 steps, step: 0.38917E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3245556052E-04 after 2334 steps, step: 0.50842E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5101402408E-04 after 2335 steps, step: 0.67766E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3194777924E-04 after 2336 steps, step: 0.36348E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2568310500E-04 after 2337 steps, step: 0.34661E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3436665880E-04 after 2338 steps, step: 0.32357E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4107421080E-04 after 2339 steps, step: 0.68969E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2931982889E-04 after 2340 steps, step: 0.42981E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2997591349E-04 after 2341 steps, step: 0.61992E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4205112558E-04 after 2342 steps, step: 0.48837E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3070567920E-04 after 2343 steps, step: 0.25879E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2845924534E-04 after 2344 steps, step: 0.45270E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3648288129E-04 after 2345 steps, step: 0.34241E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2980944993E-04 after 2346 steps, step: 0.38498E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4255022939E-04 after 2347 steps, step: 0.73505E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3475316118E-04 after 2348 steps, step: 0.55791E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3085324103E-04 after 2349 steps, step: 0.28116E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4683886317E-04 after 2350 steps, step: 0.77587E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4427511614E-04 after 2351 steps, step: 0.56061E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3702683756E-04 after 2352 steps, step: 0.25694E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5041127752E-04 after 2353 steps, step: 0.11017E-03 mylbfgs> Energy and RMS force= -1038.330992 0.6509441526E-04 after 2354 steps, step: 0.83894E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3642047488E-04 after 2355 steps, step: 0.13388E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3119487397E-04 after 2356 steps, step: 0.61072E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3691447880E-04 after 2357 steps, step: 0.61484E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5910689570E-04 after 2358 steps, step: 0.13657E-03 mylbfgs> Energy and RMS force= -1038.330992 0.7483237169E-04 after 2359 steps, step: 0.16601E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2755750361E-04 after 2360 steps, step: 0.41680E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2695306208E-04 after 2361 steps, step: 0.82481E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3464626340E-04 after 2362 steps, step: 0.32531E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6066779766E-04 after 2363 steps, step: 0.92456E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3682649480E-04 after 2364 steps, step: 0.11764E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2607738327E-04 after 2365 steps, step: 0.44081E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3725905223E-04 after 2366 steps, step: 0.74565E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4740399437E-04 after 2367 steps, step: 0.51692E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3741648360E-04 after 2368 steps, step: 0.47935E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5314042958E-04 after 2369 steps, step: 0.87425E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3461324567E-04 after 2370 steps, step: 0.21068E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3213930247E-04 after 2371 steps, step: 0.13326E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3917978034E-04 after 2372 steps, step: 0.87673E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7052268953E-04 after 2373 steps, step: 0.93174E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3037961950E-04 after 2374 steps, step: 0.10136E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2230415157E-04 after 2375 steps, step: 0.27547E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2897963765E-04 after 2376 steps, step: 0.46146E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3712265191E-04 after 2377 steps, step: 0.61857E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6780852119E-04 after 2378 steps, step: 0.13018E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2315566828E-04 after 2379 steps, step: 0.18088E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2324239032E-04 after 2380 steps, step: 0.77677E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2953018742E-04 after 2381 steps, step: 0.25486E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7449260059E-04 after 2382 steps, step: 0.70431E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3181343550E-04 after 2383 steps, step: 0.42671E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2518451489E-04 after 2384 steps, step: 0.48397E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3141101351E-04 after 2385 steps, step: 0.59158E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3827844125E-04 after 2386 steps, step: 0.77293E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8730571977E-04 after 2387 steps, step: 0.14345E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2605229002E-04 after 2388 steps, step: 0.27145E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2452763147E-04 after 2389 steps, step: 0.13164E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3232868282E-04 after 2390 steps, step: 0.19944E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6757096006E-04 after 2391 steps, step: 0.69344E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3228052846E-04 after 2392 steps, step: 0.57556E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2552262057E-04 after 2393 steps, step: 0.65598E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3227645238E-04 after 2394 steps, step: 0.72000E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4989371395E-04 after 2395 steps, step: 0.93419E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4282522973E-04 after 2396 steps, step: 0.10975E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2897317607E-04 after 2397 steps, step: 0.21386E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3795587699E-04 after 2398 steps, step: 0.29671E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4012703580E-04 after 2399 steps, step: 0.34367E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3367390850E-04 after 2400 steps, step: 0.56726E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6891259693E-04 after 2401 steps, step: 0.14377E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2848455351E-04 after 2402 steps, step: 0.48219E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2262930755E-04 after 2403 steps, step: 0.14570E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2537604106E-04 after 2404 steps, step: 0.30324E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6519184875E-04 after 2405 steps, step: 0.56248E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2741244597E-04 after 2406 steps, step: 0.12073E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2022609120E-04 after 2407 steps, step: 0.31737E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2671401406E-04 after 2408 steps, step: 0.58991E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2847471497E-04 after 2409 steps, step: 0.60222E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1097178293E-03 after 2410 steps, step: 0.12776E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2467792861E-04 after 2411 steps, step: 0.21390E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1742842230E-04 after 2412 steps, step: 0.11460E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2321073058E-04 after 2413 steps, step: 0.13700E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2707673381E-04 after 2414 steps, step: 0.37771E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1038362734E-03 after 2415 steps, step: 0.12636E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2163277563E-04 after 2416 steps, step: 0.12862E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1838041776E-04 after 2417 steps, step: 0.10013E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2470014078E-04 after 2418 steps, step: 0.41276E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5876472244E-04 after 2419 steps, step: 0.54208E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2710816079E-04 after 2420 steps, step: 0.22885E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2059342999E-04 after 2421 steps, step: 0.20862E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2553801584E-04 after 2422 steps, step: 0.26434E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3404431994E-04 after 2423 steps, step: 0.55982E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6764664810E-04 after 2424 steps, step: 0.10604E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2089308334E-04 after 2425 steps, step: 0.14859E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1873370567E-04 after 2426 steps, step: 0.49419E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2452053268E-04 after 2427 steps, step: 0.21778E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4105173050E-04 after 2428 steps, step: 0.48373E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2624966063E-04 after 2429 steps, step: 0.57050E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1956725308E-04 after 2430 steps, step: 0.27261E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3241513087E-04 after 2431 steps, step: 0.45835E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3981226388E-04 after 2432 steps, step: 0.40824E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3120530340E-04 after 2433 steps, step: 0.21542E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3882774331E-04 after 2434 steps, step: 0.79114E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4954511480E-04 after 2435 steps, step: 0.49099E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3130841697E-04 after 2436 steps, step: 0.58588E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2591788164E-04 after 2437 steps, step: 0.42305E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3081256070E-04 after 2438 steps, step: 0.46505E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3517186266E-04 after 2439 steps, step: 0.97565E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1790292188E-03 after 2440 steps, step: 0.19145E-03 mylbfgs> Energy and RMS force= -1038.330992 0.2610957108E-04 after 2441 steps, step: 0.75525E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2102725248E-04 after 2442 steps, step: 0.42726E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2889989206E-04 after 2443 steps, step: 0.41923E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4865005774E-04 after 2444 steps, step: 0.56355E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3027588897E-04 after 2445 steps, step: 0.51324E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2271524613E-04 after 2446 steps, step: 0.68246E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3158466634E-04 after 2447 steps, step: 0.55428E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4251989322E-04 after 2448 steps, step: 0.82498E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2794102004E-04 after 2449 steps, step: 0.32668E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2543830112E-04 after 2450 steps, step: 0.19116E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3368387687E-04 after 2451 steps, step: 0.25490E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3146879635E-04 after 2452 steps, step: 0.47691E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2670456402E-04 after 2453 steps, step: 0.55265E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3053920502E-04 after 2454 steps, step: 0.70862E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2996885347E-04 after 2455 steps, step: 0.39413E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2753899528E-04 after 2456 steps, step: 0.32715E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3753382279E-04 after 2457 steps, step: 0.47974E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2584341815E-04 after 2458 steps, step: 0.26821E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2230075115E-04 after 2459 steps, step: 0.10084E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2539479741E-04 after 2460 steps, step: 0.36538E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4932254099E-04 after 2461 steps, step: 0.54578E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2346913818E-04 after 2462 steps, step: 0.11406E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1895844477E-04 after 2463 steps, step: 0.24746E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2378383638E-04 after 2464 steps, step: 0.28143E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2985734830E-04 after 2465 steps, step: 0.54460E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8191211540E-04 after 2466 steps, step: 0.10025E-03 mylbfgs> Energy and RMS force= -1038.330992 0.1975966349E-04 after 2467 steps, step: 0.24684E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1648382408E-04 after 2468 steps, step: 0.48364E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2175264732E-04 after 2469 steps, step: 0.17353E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3729525531E-04 after 2470 steps, step: 0.38303E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2180618162E-04 after 2471 steps, step: 0.50117E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1601694106E-04 after 2472 steps, step: 0.31794E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2597887689E-04 after 2473 steps, step: 0.40920E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2621429551E-04 after 2474 steps, step: 0.28553E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2085043795E-04 after 2475 steps, step: 0.13245E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3439356868E-04 after 2476 steps, step: 0.34120E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2421160390E-04 after 2477 steps, step: 0.17205E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1829007733E-04 after 2478 steps, step: 0.43582E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1753171531E-04 after 2479 steps, step: 0.38779E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3106715086E-04 after 2480 steps, step: 0.24677E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1835280012E-04 after 2481 steps, step: 0.67752E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1389810967E-04 after 2482 steps, step: 0.18460E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1614495313E-04 after 2483 steps, step: 0.14184E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2080691908E-04 after 2484 steps, step: 0.34197E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6805669370E-04 after 2485 steps, step: 0.70848E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1397106840E-04 after 2486 steps, step: 0.23068E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1150433791E-04 after 2487 steps, step: 0.24212E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1529701930E-04 after 2488 steps, step: 0.17178E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2244360579E-04 after 2489 steps, step: 0.23763E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1724496743E-04 after 2490 steps, step: 0.38456E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1406464905E-04 after 2491 steps, step: 0.14721E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1507927861E-04 after 2492 steps, step: 0.13878E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1653846514E-04 after 2493 steps, step: 0.11337E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2923449201E-04 after 2494 steps, step: 0.29504E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1271515257E-04 after 2495 steps, step: 0.44479E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1265829768E-04 after 2496 steps, step: 0.21979E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1627377132E-04 after 2497 steps, step: 0.13699E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4326868120E-04 after 2498 steps, step: 0.29848E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1425180955E-04 after 2499 steps, step: 0.44674E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1016242704E-04 after 2500 steps, step: 0.75521E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1350559092E-04 after 2501 steps, step: 0.14430E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1582763118E-04 after 2502 steps, step: 0.16918E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4582860913E-04 after 2503 steps, step: 0.38417E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1107128511E-04 after 2504 steps, step: 0.87522E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9125043400E-05 after 2505 steps, step: 0.54998E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1163443984E-04 after 2506 steps, step: 0.11588E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1824427684E-04 after 2507 steps, step: 0.16289E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1171253208E-04 after 2508 steps, step: 0.23675E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9452192717E-05 after 2509 steps, step: 0.10683E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1441986491E-04 after 2510 steps, step: 0.16404E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1471882526E-04 after 2511 steps, step: 0.79819E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1329354272E-04 after 2512 steps, step: 0.82822E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2479927871E-04 after 2513 steps, step: 0.16423E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1256515072E-04 after 2514 steps, step: 0.67169E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1144173852E-04 after 2515 steps, step: 0.41469E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1402781218E-04 after 2516 steps, step: 0.18843E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2998692063E-04 after 2517 steps, step: 0.20577E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1318575293E-04 after 2518 steps, step: 0.33075E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9212604039E-05 after 2519 steps, step: 0.62434E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1247300648E-04 after 2520 steps, step: 0.93700E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1392097287E-04 after 2521 steps, step: 0.13281E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4238341157E-04 after 2522 steps, step: 0.34447E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1245089563E-04 after 2523 steps, step: 0.64660E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8733584875E-05 after 2524 steps, step: 0.31932E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1096890007E-04 after 2525 steps, step: 0.11864E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1590096448E-04 after 2526 steps, step: 0.18078E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1526937459E-04 after 2527 steps, step: 0.35040E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9255382129E-05 after 2528 steps, step: 0.46719E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1159237101E-04 after 2529 steps, step: 0.58184E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1718078324E-04 after 2530 steps, step: 0.11823E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1215753167E-04 after 2531 steps, step: 0.17194E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1062410963E-04 after 2532 steps, step: 0.16418E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2029156914E-04 after 2533 steps, step: 0.22645E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1315539633E-04 after 2534 steps, step: 0.59577E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1215798073E-04 after 2535 steps, step: 0.76562E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1414160343E-04 after 2536 steps, step: 0.16328E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2623013063E-04 after 2537 steps, step: 0.22678E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1251596575E-04 after 2538 steps, step: 0.57869E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1062811764E-04 after 2539 steps, step: 0.96447E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1293528487E-04 after 2540 steps, step: 0.13666E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1522511331E-04 after 2541 steps, step: 0.21724E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3771035926E-04 after 2542 steps, step: 0.42008E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9030057259E-05 after 2543 steps, step: 0.11607E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7993807901E-05 after 2544 steps, step: 0.31674E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1020837424E-04 after 2545 steps, step: 0.50910E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2431461767E-04 after 2546 steps, step: 0.11995E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1010524761E-04 after 2547 steps, step: 0.81924E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7500472679E-05 after 2548 steps, step: 0.97942E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8844620364E-05 after 2549 steps, step: 0.98571E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1124409801E-04 after 2550 steps, step: 0.12376E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2309864321E-04 after 2551 steps, step: 0.20240E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7270961804E-05 after 2552 steps, step: 0.56912E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6924034926E-05 after 2553 steps, step: 0.35388E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9180847120E-05 after 2554 steps, step: 0.52116E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1973132848E-04 after 2555 steps, step: 0.12842E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9225325554E-05 after 2556 steps, step: 0.91679E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7351618677E-05 after 2557 steps, step: 0.10679E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8967543855E-05 after 2558 steps, step: 0.11305E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1475494150E-04 after 2559 steps, step: 0.13730E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9252683024E-05 after 2560 steps, step: 0.98950E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6718117445E-05 after 2561 steps, step: 0.31151E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1039576896E-04 after 2562 steps, step: 0.52074E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1066469866E-04 after 2563 steps, step: 0.42754E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8402596352E-05 after 2564 steps, step: 0.60416E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1230053908E-04 after 2565 steps, step: 0.20049E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1111003311E-04 after 2566 steps, step: 0.81352E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7896854463E-05 after 2567 steps, step: 0.21560E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6657153863E-05 after 2568 steps, step: 0.10031E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8262864867E-05 after 2569 steps, step: 0.66706E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8061880199E-05 after 2570 steps, step: 0.16514E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9765418406E-05 after 2571 steps, step: 0.79229E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6952685400E-05 after 2572 steps, step: 0.41241E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6232088846E-05 after 2573 steps, step: 0.55059E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8189817966E-05 after 2574 steps, step: 0.55803E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7548356488E-05 after 2575 steps, step: 0.76553E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7254102722E-05 after 2576 steps, step: 0.53446E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6789299524E-05 after 2577 steps, step: 0.44603E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6501735799E-05 after 2578 steps, step: 0.41875E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6378574431E-05 after 2579 steps, step: 0.56402E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5807346422E-05 after 2580 steps, step: 0.58915E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5685094753E-05 after 2581 steps, step: 0.48120E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8139284998E-05 after 2582 steps, step: 0.78632E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6414597036E-05 after 2583 steps, step: 0.51390E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5236014213E-05 after 2584 steps, step: 0.21823E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6220783908E-05 after 2585 steps, step: 0.49037E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8946479707E-05 after 2586 steps, step: 0.69929E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6088474554E-05 after 2587 steps, step: 0.54551E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5416502185E-05 after 2588 steps, step: 0.77386E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6548603191E-05 after 2589 steps, step: 0.38154E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5685324358E-05 after 2590 steps, step: 0.30938E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9527648882E-05 after 2591 steps, step: 0.66391E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5694996344E-05 after 2592 steps, step: 0.29714E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4576575450E-05 after 2593 steps, step: 0.14579E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5412320641E-05 after 2594 steps, step: 0.52002E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1112620336E-04 after 2595 steps, step: 0.50982E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5475134471E-05 after 2596 steps, step: 0.15209E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4145965507E-05 after 2597 steps, step: 0.33519E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5206855522E-05 after 2598 steps, step: 0.40280E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6031740537E-05 after 2599 steps, step: 0.70988E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2662514358E-04 after 2600 steps, step: 0.14344E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4537590513E-05 after 2601 steps, step: 0.46195E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3609893080E-05 after 2602 steps, step: 0.79019E-06 mylbfgs> Energy and RMS force= -1038.330992 0.4714988893E-05 after 2603 steps, step: 0.32364E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5703013942E-05 after 2604 steps, step: 0.46072E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1504660419E-04 after 2605 steps, step: 0.11561E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4304627654E-05 after 2606 steps, step: 0.11566E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3774017934E-05 after 2607 steps, step: 0.82052E-06 mylbfgs> Energy and RMS force= -1038.330992 0.5449018238E-05 after 2608 steps, step: 0.36427E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1023724718E-04 after 2609 steps, step: 0.67042E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5172335232E-05 after 2610 steps, step: 0.32514E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4101663371E-05 after 2611 steps, step: 0.41014E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4942121691E-05 after 2612 steps, step: 0.32036E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7147649979E-05 after 2613 steps, step: 0.58020E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8465190751E-05 after 2614 steps, step: 0.76668E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3907507794E-05 after 2615 steps, step: 0.20484E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4246713065E-05 after 2616 steps, step: 0.30216E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5422102111E-05 after 2617 steps, step: 0.39086E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1151229383E-04 after 2618 steps, step: 0.10554E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4358242172E-05 after 2619 steps, step: 0.30893E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3668006703E-05 after 2620 steps, step: 0.23640E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4671242800E-05 after 2621 steps, step: 0.34568E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5846007664E-05 after 2622 steps, step: 0.47636E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9972270755E-05 after 2623 steps, step: 0.81132E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3971448549E-05 after 2624 steps, step: 0.12136E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4089621047E-05 after 2625 steps, step: 0.14886E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5102984105E-05 after 2626 steps, step: 0.27349E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9316621870E-05 after 2627 steps, step: 0.71317E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4361632854E-05 after 2628 steps, step: 0.52547E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3424323371E-05 after 2629 steps, step: 0.34908E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4590311826E-05 after 2630 steps, step: 0.41136E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7437661009E-05 after 2631 steps, step: 0.46719E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4283581123E-05 after 2632 steps, step: 0.18773E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3467709401E-05 after 2633 steps, step: 0.23671E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4309092799E-05 after 2634 steps, step: 0.19742E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7483921672E-05 after 2635 steps, step: 0.47553E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4277783469E-05 after 2636 steps, step: 0.34903E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3373077958E-05 after 2637 steps, step: 0.22547E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4450077050E-05 after 2638 steps, step: 0.36304E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6183527104E-05 after 2639 steps, step: 0.35254E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4384102507E-05 after 2640 steps, step: 0.22133E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3804551626E-05 after 2641 steps, step: 0.40233E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5644816131E-05 after 2642 steps, step: 0.23370E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4598984169E-05 after 2643 steps, step: 0.15233E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4075893061E-05 after 2644 steps, step: 0.48679E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7227773327E-05 after 2645 steps, step: 0.35929E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4076414557E-05 after 2646 steps, step: 0.96201E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3599122545E-05 after 2647 steps, step: 0.22856E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4162623305E-05 after 2648 steps, step: 0.25611E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4855514400E-05 after 2649 steps, step: 0.46445E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1203111008E-04 after 2650 steps, step: 0.85010E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2954046243E-05 after 2651 steps, step: 0.27627E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2674922824E-05 after 2652 steps, step: 0.77371E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3621986977E-05 after 2653 steps, step: 0.20870E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5644897147E-05 after 2654 steps, step: 0.37595E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4881967669E-05 after 2655 steps, step: 0.60227E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2951740784E-05 after 2656 steps, step: 0.17784E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3447763437E-05 after 2657 steps, step: 0.24561E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4243046815E-05 after 2658 steps, step: 0.19477E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3073066238E-05 after 2659 steps, step: 0.26850E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5083329544E-05 after 2660 steps, step: 0.29255E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3234001121E-05 after 2661 steps, step: 0.14788E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3231413588E-05 after 2662 steps, step: 0.16436E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4069216627E-05 after 2663 steps, step: 0.38818E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7773004524E-05 after 2664 steps, step: 0.58449E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2973700994E-05 after 2665 steps, step: 0.62491E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2547633183E-05 after 2666 steps, step: 0.80207E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3317950496E-05 after 2667 steps, step: 0.20984E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4177720641E-05 after 2668 steps, step: 0.34560E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6052166506E-05 after 2669 steps, step: 0.61091E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2438140389E-05 after 2670 steps, step: 0.65774E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2745993919E-05 after 2671 steps, step: 0.75290E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3420685157E-05 after 2672 steps, step: 0.18937E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7709508452E-05 after 2673 steps, step: 0.47538E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3141078528E-05 after 2674 steps, step: 0.29762E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2443987954E-05 after 2675 steps, step: 0.19940E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3210401007E-05 after 2676 steps, step: 0.26813E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4407748586E-05 after 2677 steps, step: 0.32806E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4556042558E-05 after 2678 steps, step: 0.49078E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2593572761E-05 after 2679 steps, step: 0.99643E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3143709147E-05 after 2680 steps, step: 0.18320E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3889258267E-05 after 2681 steps, step: 0.19015E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4654966356E-05 after 2682 steps, step: 0.53148E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3809514254E-05 after 2683 steps, step: 0.34975E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3357735238E-05 after 2684 steps, step: 0.24452E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3712178100E-05 after 2685 steps, step: 0.29589E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5944416851E-05 after 2686 steps, step: 0.45571E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3305386343E-05 after 2687 steps, step: 0.25201E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2868736479E-05 after 2688 steps, step: 0.20937E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3540652896E-05 after 2689 steps, step: 0.21148E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6367120945E-05 after 2690 steps, step: 0.45780E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2910234521E-05 after 2691 steps, step: 0.15074E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2522421582E-05 after 2692 steps, step: 0.18486E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3089968410E-05 after 2693 steps, step: 0.21263E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4226720854E-05 after 2694 steps, step: 0.34934E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5071576259E-05 after 2695 steps, step: 0.52195E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2456544950E-05 after 2696 steps, step: 0.58581E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2793376872E-05 after 2697 steps, step: 0.83775E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3400289987E-05 after 2698 steps, step: 0.14212E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6950547272E-05 after 2699 steps, step: 0.48271E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3006100659E-05 after 2700 steps, step: 0.38046E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2313950718E-05 after 2701 steps, step: 0.17591E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2962173886E-05 after 2702 steps, step: 0.27627E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4275716746E-05 after 2703 steps, step: 0.28199E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2794746855E-05 after 2704 steps, step: 0.20079E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2459516047E-05 after 2705 steps, step: 0.21912E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3417572557E-05 after 2706 steps, step: 0.18691E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2793428191E-05 after 2707 steps, step: 0.99633E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2662014270E-05 after 2708 steps, step: 0.28167E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4223665858E-05 after 2709 steps, step: 0.26565E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2497819222E-05 after 2710 steps, step: 0.70369E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2224544097E-05 after 2711 steps, step: 0.18182E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2415516242E-05 after 2712 steps, step: 0.18213E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3050660614E-05 after 2713 steps, step: 0.36601E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6104246597E-05 after 2714 steps, step: 0.67810E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1897078113E-05 after 2715 steps, step: 0.13196E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1763968353E-05 after 2716 steps, step: 0.37437E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2300536757E-05 after 2717 steps, step: 0.11934E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5142043290E-05 after 2718 steps, step: 0.29795E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2329869470E-05 after 2719 steps, step: 0.17871E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1857421004E-05 after 2720 steps, step: 0.19059E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2219043800E-05 after 2721 steps, step: 0.18875E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3267120727E-05 after 2722 steps, step: 0.26630E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3591225480E-05 after 2723 steps, step: 0.36056E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1796011915E-05 after 2724 steps, step: 0.82539E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2004197959E-05 after 2725 steps, step: 0.11498E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2366622992E-05 after 2726 steps, step: 0.11020E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4615423604E-05 after 2727 steps, step: 0.34425E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1658337822E-05 after 2728 steps, step: 0.95913E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1497391698E-05 after 2729 steps, step: 0.67300E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1825180216E-05 after 2730 steps, step: 0.11955E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4105795158E-05 after 2731 steps, step: 0.22602E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1760202156E-05 after 2732 steps, step: 0.87418E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1283468614E-05 after 2733 steps, step: 0.10038E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1500314029E-05 after 2734 steps, step: 0.10776E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2126973668E-05 after 2735 steps, step: 0.16436E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1966635946E-05 after 2736 steps, step: 0.22925E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1108938225E-05 after 2737 steps, step: 0.48840E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1299550757E-05 after 2738 steps, step: 0.72325E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1687221774E-05 after 2739 steps, step: 0.74603E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1615507272E-05 after 2740 steps, step: 0.16374E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1760534243E-05 after 2741 steps, step: 0.11962E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1249244097E-05 after 2742 steps, step: 0.73373E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1182421099E-05 after 2743 steps, step: 0.56689E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1898442119E-05 after 2744 steps, step: 0.85239E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1167997807E-05 after 2745 steps, step: 0.74181E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1112615323E-05 after 2746 steps, step: 0.68603E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1613462938E-05 after 2747 steps, step: 0.94183E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1581655086E-05 after 2748 steps, step: 0.10191E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1138638242E-05 after 2749 steps, step: 0.61196E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1513239398E-05 after 2750 steps, step: 0.11317E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1480794850E-05 after 2751 steps, step: 0.69055E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1181387428E-05 after 2752 steps, step: 0.59002E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1606149689E-05 after 2753 steps, step: 0.19714E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1471631310E-05 after 2754 steps, step: 0.71602E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1090422298E-05 after 2755 steps, step: 0.17468E-06 mylbfgs> Energy and RMS force= -1038.330992 0.9609739018E-06 after 2756 steps, step: 0.96843E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0010109739 mylbfgs> Final energy is -1038.3309922160270 Plus side of path: 2757 steps. Energy= -1038.330992 time= 153.26 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1035.86244674466 -1035.41314046416 -1032.44437965891 0.449306280499059 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.80908175797 -1035.41314046525 0.533649866865744E-01 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86007322497 -1035.80908175812 0.237351968507937E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422249253 -1035.86007322500 -0.177574786630430E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86350475989 -1035.86422249254 -0.177574787971935E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422249253 -1035.86383344591 -0.177574787016965E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86406287304 -1035.86422249253 -0.177574787289814E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422249252 -1035.86419023404 -0.177574786516743E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86418762584 -1035.86422249253 -0.177574786880541E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422249253 -1035.86422429428 -0.177754962328436E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422429427 -1035.86421696750 -0.177754961441678E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422553133 -1035.86422429428 -0.177878666931974E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422509150 -1035.86422553133 -0.177878666909237E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422553133 -1035.86422534721 -0.177878667409459E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422546978 -1035.86422553132 -0.177878666477227E-02 golden> energy at ts, C and D and diff= -1035.86244674466 -1035.86422553133 -1035.86422550262 -0.177878667068398E-02 path> golden section - pushoff, energy, delta, step: -1035.86422553133 -0.177878667068398E-02 -0.184071681535543 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1035.864226 0.4827837555E-01 after 0 steps energy increase: -1035.86422552987 to -1027.51663834800 decreasing step to 0.10000000E-01 energy increase: -1035.86422552987 to -1035.79640429289 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1035.865136 0.3060316922E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1035.865576 0.2007830934E-01 after 2 steps, step: 0.58364E-03 mylbfgs> Energy and RMS force= -1035.865931 0.1528649238E-01 after 3 steps, step: 0.13079E-02 mylbfgs> Energy and RMS force= -1035.865941 0.1919442612E-01 after 4 steps, step: 0.52853E-03 mylbfgs> Energy and RMS force= -1035.866017 0.5292881517E-02 after 5 steps, step: 0.26258E-03 mylbfgs> Energy and RMS force= -1035.866032 0.3772854969E-02 after 6 steps, step: 0.97065E-04 mylbfgs> Energy and RMS force= -1035.866063 0.3472734538E-02 after 7 steps, step: 0.39009E-03 mylbfgs> Energy and RMS force= -1035.866076 0.2533197314E-02 after 8 steps, step: 0.25363E-03 mylbfgs> Energy and RMS force= -1035.866084 0.3052324587E-02 after 9 steps, step: 0.34805E-03 mylbfgs> Energy and RMS force= -1035.866091 0.2189043048E-02 after 10 steps, step: 0.15624E-03 mylbfgs> Energy and RMS force= -1035.866097 0.2351317619E-02 after 11 steps, step: 0.20161E-03 mylbfgs> Energy and RMS force= -1035.866107 0.3398998034E-02 after 12 steps, step: 0.42563E-03 mylbfgs> Energy and RMS force= -1035.866123 0.4115201768E-02 after 13 steps, step: 0.73059E-03 mylbfgs> Energy and RMS force= -1035.866153 0.5358276962E-02 after 14 steps, step: 0.14092E-02 mylbfgs> Energy and RMS force= -1035.866191 0.8678411293E-02 after 15 steps, step: 0.25641E-02 mylbfgs> Energy and RMS force= -1035.866234 0.5966152035E-02 after 16 steps, step: 0.15129E-02 mylbfgs> Energy and RMS force= -1035.866279 0.5773791292E-02 after 17 steps, step: 0.14656E-02 mylbfgs> Energy and RMS force= -1035.866339 0.8232607193E-02 after 18 steps, step: 0.25904E-02 mylbfgs> Energy and RMS force= -1035.866431 0.1026776513E-01 after 19 steps, step: 0.53472E-02 mylbfgs> Energy and RMS force= -1035.866544 0.9816109083E-02 after 20 steps, step: 0.47431E-02 mylbfgs> Energy and RMS force= -1035.866781 0.1486072412E-01 after 21 steps, step: 0.12179E-01 mylbfgs> Energy and RMS force= -1035.867060 0.2439754760E-01 after 22 steps, step: 0.16775E-01 mylbfgs> Energy and RMS force= -1035.867468 0.2248865498E-01 after 23 steps, step: 0.13644E-01 mylbfgs> Energy and RMS force= -1035.868948 0.3825782074E-01 after 24 steps, step: 0.70454E-01 mylbfgs> Energy and RMS force= -1035.869937 0.7068824224E-01 after 25 steps, step: 0.75119E-01 mylbfgs> Energy and RMS force= -1035.872763 0.6443520844E-01 after 26 steps, step: 0.46700E-01 mylbfgs> Energy and RMS force= -1035.879003 0.1091980681 after 27 steps, step: 0.10000 Search direction has positive projection onto gradient 0.2174886593E-01 reversing step mylbfgs> Energy and RMS force= -1035.887926 0.1409770520 after 28 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.893863 0.1894331392 after 29 steps, step: 0.10000 energy increase: -1035.89386315368 to -1035.89085456652 decreasing step to 0.43953244E-02 mylbfgs> Energy and RMS force= -1035.895572 0.1881839073 after 30 steps, step: 0.43953E-02 mylbfgs> Energy and RMS force= -1035.906139 0.1959152438 after 31 steps, step: 0.32766E-01 mylbfgs> Energy and RMS force= -1035.917814 0.1747903989 after 32 steps, step: 0.12562E-01 mylbfgs> Energy and RMS force= -1035.927783 0.1749468127 after 33 steps, step: 0.88616E-01 mylbfgs> Energy and RMS force= -1035.938410 0.1421705961 after 34 steps, step: 0.12749E-01 mylbfgs> Energy and RMS force= -1035.950235 0.7949487660E-01 after 35 steps, step: 0.33236E-01 mylbfgs> Energy and RMS force= -1035.960356 0.9883776976E-01 after 36 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.967858 0.1064211078 after 37 steps, step: 0.87507E-02 mylbfgs> Energy and RMS force= -1035.973324 0.5868444468E-01 after 38 steps, step: 0.24343E-01 mylbfgs> Energy and RMS force= -1035.975980 0.4750023193E-01 after 39 steps, step: 0.29272E-01 mylbfgs> Energy and RMS force= -1035.977208 0.4460764674E-01 after 40 steps, step: 0.28734E-02 mylbfgs> Energy and RMS force= -1035.979212 0.4571646312E-01 after 41 steps, step: 0.41235E-02 mylbfgs> Energy and RMS force= -1035.982776 0.7802738508E-01 after 42 steps, step: 0.10532E-01 mylbfgs> Energy and RMS force= -1035.985745 0.6990455988E-01 after 43 steps, step: 0.14381E-01 mylbfgs> Energy and RMS force= -1035.988052 0.4381174547E-01 after 44 steps, step: 0.63793E-02 mylbfgs> Energy and RMS force= -1035.990499 0.3484298899E-01 after 45 steps, step: 0.12475E-01 mylbfgs> Energy and RMS force= -1035.991778 0.4310689053E-01 after 46 steps, step: 0.45993E-02 mylbfgs> Energy and RMS force= -1035.993293 0.3089064876E-01 after 47 steps, step: 0.59323E-02 mylbfgs> Energy and RMS force= -1035.994609 0.3920758584E-01 after 48 steps, step: 0.57559E-02 mylbfgs> Energy and RMS force= -1035.995451 0.3576540790E-01 after 49 steps, step: 0.49112E-02 mylbfgs> Energy and RMS force= -1035.996101 0.2310052292E-01 after 50 steps, step: 0.19565E-02 mylbfgs> Energy and RMS force= -1035.997014 0.2256894820E-01 after 51 steps, step: 0.10793E-01 mylbfgs> Energy and RMS force= -1035.997840 0.2830026284E-01 after 52 steps, step: 0.42801E-02 mylbfgs> Energy and RMS force= -1035.998651 0.3624768329E-01 after 53 steps, step: 0.12682E-01 mylbfgs> Energy and RMS force= -1035.999253 0.2138018101E-01 after 54 steps, step: 0.34171E-02 mylbfgs> Energy and RMS force= -1035.999610 0.1992017109E-01 after 55 steps, step: 0.63443E-02 mylbfgs> Energy and RMS force= -1036.000383 0.2431023024E-01 after 56 steps, step: 0.35452E-02 mylbfgs> Energy and RMS force= -1036.001022 0.4281310350E-01 after 57 steps, step: 0.11013E-01 mylbfgs> Energy and RMS force= -1036.001676 0.1921769233E-01 after 58 steps, step: 0.35265E-02 mylbfgs> Energy and RMS force= -1036.001993 0.1700838153E-01 after 59 steps, step: 0.67173E-02 mylbfgs> Energy and RMS force= -1036.002507 0.2045314593E-01 after 60 steps, step: 0.66324E-02 mylbfgs> Energy and RMS force= -1036.003099 0.4065363830E-01 after 61 steps, step: 0.14437E-01 mylbfgs> Energy and RMS force= -1036.003859 0.2046791232E-01 after 62 steps, step: 0.50308E-02 mylbfgs> Energy and RMS force= -1036.004274 0.1580974170E-01 after 63 steps, step: 0.50988E-02 mylbfgs> Energy and RMS force= -1036.004644 0.2159205782E-01 after 64 steps, step: 0.43150E-02 mylbfgs> Energy and RMS force= -1036.004983 0.2221658333E-01 after 65 steps, step: 0.38928E-02 mylbfgs> Energy and RMS force= -1036.005332 0.1783244429E-01 after 66 steps, step: 0.44237E-02 mylbfgs> Energy and RMS force= -1036.006097 0.2004669652E-01 after 67 steps, step: 0.14340E-01 mylbfgs> Energy and RMS force= -1036.006566 0.3261797033E-01 after 68 steps, step: 0.80172E-02 mylbfgs> Energy and RMS force= -1036.007104 0.2270121760E-01 after 69 steps, step: 0.44450E-02 mylbfgs> Energy and RMS force= -1036.007893 0.2318714479E-01 after 70 steps, step: 0.88301E-02 mylbfgs> Energy and RMS force= -1036.008335 0.2817405556E-01 after 71 steps, step: 0.48511E-02 mylbfgs> Energy and RMS force= -1036.008879 0.2569874018E-01 after 72 steps, step: 0.52894E-02 mylbfgs> Energy and RMS force= -1036.009518 0.6318209124E-01 after 73 steps, step: 0.25995E-01 mylbfgs> Energy and RMS force= -1036.010633 0.2058062541E-01 after 74 steps, step: 0.45045E-02 mylbfgs> Energy and RMS force= -1036.010924 0.1703014445E-01 after 75 steps, step: 0.84525E-03 mylbfgs> Energy and RMS force= -1036.011738 0.2364225289E-01 after 76 steps, step: 0.89071E-02 mylbfgs> Energy and RMS force= -1036.011892 0.5705437905E-01 after 77 steps, step: 0.15037E-01 mylbfgs> Energy and RMS force= -1036.012686 0.2319741173E-01 after 78 steps, step: 0.98311E-03 mylbfgs> Energy and RMS force= -1036.013167 0.1873424520E-01 after 79 steps, step: 0.39617E-02 mylbfgs> Energy and RMS force= -1036.013868 0.2461874211E-01 after 80 steps, step: 0.94130E-02 mylbfgs> Energy and RMS force= -1036.014746 0.2512635189E-01 after 81 steps, step: 0.12009E-01 mylbfgs> Energy and RMS force= -1036.014991 0.7964973857E-01 after 82 steps, step: 0.25696E-01 mylbfgs> Energy and RMS force= -1036.016487 0.2131081091E-01 after 83 steps, step: 0.41330E-02 mylbfgs> Energy and RMS force= -1036.016926 0.1552471204E-01 after 84 steps, step: 0.11390E-02 mylbfgs> Energy and RMS force= -1036.017594 0.2195191637E-01 after 85 steps, step: 0.64299E-02 mylbfgs> Energy and RMS force= -1036.018416 0.4063514346E-01 after 86 steps, step: 0.12441E-01 mylbfgs> Energy and RMS force= -1036.019587 0.2637194098E-01 after 87 steps, step: 0.18654E-01 mylbfgs> Energy and RMS force= -1036.020677 0.2046483855E-01 after 88 steps, step: 0.16936E-01 mylbfgs> Energy and RMS force= -1036.021263 0.5752918141E-01 after 89 steps, step: 0.23096E-01 mylbfgs> Energy and RMS force= -1036.022262 0.2636275944E-01 after 90 steps, step: 0.50736E-02 mylbfgs> Energy and RMS force= -1036.022923 0.2347964367E-01 after 91 steps, step: 0.35621E-02 mylbfgs> Energy and RMS force= -1036.024173 0.3126378894E-01 after 92 steps, step: 0.15514E-01 mylbfgs> Energy and RMS force= -1036.025198 0.4230520807E-01 after 93 steps, step: 0.22043E-01 mylbfgs> Energy and RMS force= -1036.026318 0.2654385914E-01 after 94 steps, step: 0.29528E-01 mylbfgs> Energy and RMS force= -1036.027059 0.1993307797E-01 after 95 steps, step: 0.74455E-02 mylbfgs> Energy and RMS force= -1036.027975 0.2914415929E-01 after 96 steps, step: 0.11286E-01 mylbfgs> Energy and RMS force= -1036.028604 0.4070730997E-01 after 97 steps, step: 0.12072E-01 mylbfgs> Energy and RMS force= -1036.029390 0.2732618837E-01 after 98 steps, step: 0.81748E-02 mylbfgs> Energy and RMS force= -1036.030661 0.2579071138E-01 after 99 steps, step: 0.20832E-01 mylbfgs> Energy and RMS force= -1036.031204 0.3663519702E-01 after 100 steps, step: 0.12983E-01 mylbfgs> Energy and RMS force= -1036.031932 0.2914767505E-01 after 101 steps, step: 0.11300E-01 mylbfgs> Energy and RMS force= -1036.033343 0.3042505726E-01 after 102 steps, step: 0.24916E-01 mylbfgs> Energy and RMS force= -1036.034014 0.4626750504E-01 after 103 steps, step: 0.21557E-01 mylbfgs> Energy and RMS force= -1036.034771 0.2683560570E-01 after 104 steps, step: 0.95709E-03 mylbfgs> Energy and RMS force= -1036.035614 0.2078170880E-01 after 105 steps, step: 0.54765E-02 mylbfgs> Energy and RMS force= -1036.036207 0.2324373352E-01 after 106 steps, step: 0.10367E-01 mylbfgs> Energy and RMS force= -1036.036653 0.5554674789E-01 after 107 steps, step: 0.24347E-01 mylbfgs> Energy and RMS force= -1036.037519 0.2195150336E-01 after 108 steps, step: 0.83423E-02 mylbfgs> Energy and RMS force= -1036.037959 0.1917127337E-01 after 109 steps, step: 0.50467E-02 mylbfgs> Energy and RMS force= -1036.038620 0.2427258033E-01 after 110 steps, step: 0.10775E-01 mylbfgs> Energy and RMS force= -1036.039537 0.2679956649E-01 after 111 steps, step: 0.15173E-01 energy increase: -1036.03953684219 to -1036.03830797975 decreasing step to 0.35769447E-02 mylbfgs> Energy and RMS force= -1036.039778 0.2592709316E-01 after 112 steps, step: 0.35769E-02 mylbfgs> Energy and RMS force= -1036.040950 0.2103653334E-01 after 113 steps, step: 0.25091E-01 mylbfgs> Energy and RMS force= -1036.041820 0.3091596099E-01 after 114 steps, step: 0.17531E-01 mylbfgs> Energy and RMS force= -1036.042712 0.2164510401E-01 after 115 steps, step: 0.23171E-01 mylbfgs> Energy and RMS force= -1036.043099 0.1380988352E-01 after 116 steps, step: 0.38532E-02 mylbfgs> Energy and RMS force= -1036.043434 0.1477044279E-01 after 117 steps, step: 0.26865E-02 mylbfgs> Energy and RMS force= -1036.043736 0.3419446149E-01 after 118 steps, step: 0.52064E-02 mylbfgs> Energy and RMS force= -1036.044195 0.1691144267E-01 after 119 steps, step: 0.79574E-02 mylbfgs> Energy and RMS force= -1036.044576 0.1543194542E-01 after 120 steps, step: 0.13858E-01 mylbfgs> Energy and RMS force= -1036.044933 0.1801627830E-01 after 121 steps, step: 0.11686E-01 mylbfgs> Energy and RMS force= -1036.045144 0.5487058352E-01 after 122 steps, step: 0.26220E-01 mylbfgs> Energy and RMS force= -1036.045954 0.1790777614E-01 after 123 steps, step: 0.16130E-02 mylbfgs> Energy and RMS force= -1036.046270 0.1385688533E-01 after 124 steps, step: 0.37134E-02 mylbfgs> Energy and RMS force= -1036.046644 0.1613563566E-01 after 125 steps, step: 0.27680E-02 mylbfgs> Energy and RMS force= -1036.047161 0.2698526687E-01 after 126 steps, step: 0.93393E-02 mylbfgs> Energy and RMS force= -1036.047673 0.2214410485E-01 after 127 steps, step: 0.17444E-01 mylbfgs> Energy and RMS force= -1036.048049 0.1518831203E-01 after 128 steps, step: 0.68404E-02 mylbfgs> Energy and RMS force= -1036.048551 0.1984753069E-01 after 129 steps, step: 0.11950E-01 mylbfgs> Energy and RMS force= -1036.049135 0.2720734087E-01 after 130 steps, step: 0.12122E-01 mylbfgs> Energy and RMS force= -1036.049991 0.2998436692E-01 after 131 steps, step: 0.22822E-01 mylbfgs> Energy and RMS force= -1036.050491 0.3084655865E-01 after 132 steps, step: 0.94331E-02 mylbfgs> Energy and RMS force= -1036.050912 0.1874585933E-01 after 133 steps, step: 0.20702E-02 mylbfgs> Energy and RMS force= -1036.051349 0.1815084521E-01 after 134 steps, step: 0.26612E-02 mylbfgs> Energy and RMS force= -1036.051879 0.2588426768E-01 after 135 steps, step: 0.10569E-01 mylbfgs> Energy and RMS force= -1036.052489 0.2729532631E-01 after 136 steps, step: 0.22699E-01 mylbfgs> Energy and RMS force= -1036.052981 0.1717188106E-01 after 137 steps, step: 0.12363E-01 mylbfgs> Energy and RMS force= -1036.053410 0.1817509933E-01 after 138 steps, step: 0.12324E-01 mylbfgs> Energy and RMS force= -1036.053805 0.2592381165E-01 after 139 steps, step: 0.10486E-01 mylbfgs> Energy and RMS force= -1036.054340 0.2267915674E-01 after 140 steps, step: 0.97087E-02 mylbfgs> Energy and RMS force= -1036.054943 0.2620898159E-01 after 141 steps, step: 0.12778E-01 mylbfgs> Energy and RMS force= -1036.055413 0.2119714871E-01 after 142 steps, step: 0.83136E-02 mylbfgs> Energy and RMS force= -1036.055744 0.1811017697E-01 after 143 steps, step: 0.18954E-02 mylbfgs> Energy and RMS force= -1036.056376 0.2363498261E-01 after 144 steps, step: 0.13152E-01 mylbfgs> Energy and RMS force= -1036.056582 0.3722228980E-01 after 145 steps, step: 0.16132E-01 mylbfgs> Energy and RMS force= -1036.056950 0.1627656474E-01 after 146 steps, step: 0.98113E-03 mylbfgs> Energy and RMS force= -1036.057207 0.1315182255E-01 after 147 steps, step: 0.53690E-02 mylbfgs> Energy and RMS force= -1036.057524 0.1770978827E-01 after 148 steps, step: 0.78364E-02 mylbfgs> Energy and RMS force= -1036.058052 0.2033848362E-01 after 149 steps, step: 0.11741E-01 energy increase: -1036.05805223563 to -1036.05748841453 decreasing step to 0.27522125E-02 mylbfgs> Energy and RMS force= -1036.058182 0.1970900677E-01 after 150 steps, step: 0.27522E-02 mylbfgs> Energy and RMS force= -1036.058825 0.1554212137E-01 after 151 steps, step: 0.16545E-01 mylbfgs> Energy and RMS force= -1036.059340 0.1754626148E-01 after 152 steps, step: 0.13133E-01 mylbfgs> Energy and RMS force= -1036.059670 0.3732959360E-01 after 153 steps, step: 0.22558E-01 mylbfgs> Energy and RMS force= -1036.060124 0.1431232184E-01 after 154 steps, step: 0.51416E-02 mylbfgs> Energy and RMS force= -1036.060267 0.1305832665E-01 after 155 steps, step: 0.19022E-02 mylbfgs> Energy and RMS force= -1036.060732 0.1824222874E-01 after 156 steps, step: 0.41002E-02 mylbfgs> Energy and RMS force= -1036.060894 0.4289633546E-01 after 157 steps, step: 0.17289E-01 mylbfgs> Energy and RMS force= -1036.061403 0.1558313162E-01 after 158 steps, step: 0.50704E-02 mylbfgs> Energy and RMS force= -1036.061634 0.1236150100E-01 after 159 steps, step: 0.76071E-02 mylbfgs> Energy and RMS force= -1036.061965 0.1614672874E-01 after 160 steps, step: 0.13095E-01 mylbfgs> Energy and RMS force= -1036.062500 0.2701369214E-01 after 161 steps, step: 0.16553E-01 mylbfgs> Energy and RMS force= -1036.062985 0.3001908454E-01 after 162 steps, step: 0.24243E-01 mylbfgs> Energy and RMS force= -1036.063454 0.1585255987E-01 after 163 steps, step: 0.27937E-02 mylbfgs> Energy and RMS force= -1036.063900 0.1848835062E-01 after 164 steps, step: 0.63846E-02 mylbfgs> Energy and RMS force= -1036.064326 0.2096175596E-01 after 165 steps, step: 0.53861E-02 mylbfgs> Energy and RMS force= -1036.064320 0.6472535739E-01 after 166 steps, step: 0.24081E-01 mylbfgs> Energy and RMS force= -1036.065328 0.1552745043E-01 after 167 steps, step: 0.71445E-02 mylbfgs> Energy and RMS force= -1036.065505 0.1155991982E-01 after 168 steps, step: 0.62567E-02 mylbfgs> Energy and RMS force= -1036.065808 0.1524422573E-01 after 169 steps, step: 0.12989E-01 mylbfgs> Energy and RMS force= -1036.066089 0.2823725263E-01 after 170 steps, step: 0.12745E-01 mylbfgs> Energy and RMS force= -1036.066436 0.1662573270E-01 after 171 steps, step: 0.62050E-02 mylbfgs> Energy and RMS force= -1036.066758 0.1246036712E-01 after 172 steps, step: 0.34449E-02 mylbfgs> Energy and RMS force= -1036.067032 0.1591499721E-01 after 173 steps, step: 0.29717E-02 mylbfgs> Energy and RMS force= -1036.067357 0.2726393658E-01 after 174 steps, step: 0.77671E-02 mylbfgs> Energy and RMS force= -1036.067710 0.1702271634E-01 after 175 steps, step: 0.73170E-02 mylbfgs> Energy and RMS force= -1036.067969 0.1235722552E-01 after 176 steps, step: 0.10241E-01 mylbfgs> Energy and RMS force= -1036.068179 0.1400120038E-01 after 177 steps, step: 0.10455E-01 mylbfgs> Energy and RMS force= -1036.068394 0.1662822431E-01 after 178 steps, step: 0.93282E-02 mylbfgs> Energy and RMS force= -1036.068629 0.1397007655E-01 after 179 steps, step: 0.65213E-02 mylbfgs> Energy and RMS force= -1036.068949 0.1671833695E-01 after 180 steps, step: 0.85285E-02 mylbfgs> Energy and RMS force= -1036.069176 0.2016812598E-01 after 181 steps, step: 0.36961E-02 mylbfgs> Energy and RMS force= -1036.069401 0.1520569135E-01 after 182 steps, step: 0.15909E-02 mylbfgs> Energy and RMS force= -1036.069791 0.1393831802E-01 after 183 steps, step: 0.60850E-02 mylbfgs> Energy and RMS force= -1036.070092 0.1876334965E-01 after 184 steps, step: 0.80711E-02 mylbfgs> Energy and RMS force= -1036.070544 0.1722651854E-01 after 185 steps, step: 0.17933E-01 mylbfgs> Energy and RMS force= -1036.070861 0.2670924196E-01 after 186 steps, step: 0.16898E-01 mylbfgs> Energy and RMS force= -1036.071194 0.1544956907E-01 after 187 steps, step: 0.43865E-02 mylbfgs> Energy and RMS force= -1036.071487 0.1426022598E-01 after 188 steps, step: 0.27810E-02 mylbfgs> Energy and RMS force= -1036.071805 0.1929750160E-01 after 189 steps, step: 0.62325E-02 mylbfgs> Energy and RMS force= -1036.072131 0.2348596328E-01 after 190 steps, step: 0.11929E-01 mylbfgs> Energy and RMS force= -1036.072422 0.1301727193E-01 after 191 steps, step: 0.46869E-02 mylbfgs> Energy and RMS force= -1036.072683 0.1316417803E-01 after 192 steps, step: 0.76065E-02 mylbfgs> Energy and RMS force= -1036.072917 0.1581384384E-01 after 193 steps, step: 0.59280E-02 mylbfgs> Energy and RMS force= -1036.073160 0.2893978646E-01 after 194 steps, step: 0.14261E-01 mylbfgs> Energy and RMS force= -1036.073466 0.1289250309E-01 after 195 steps, step: 0.57351E-02 mylbfgs> Energy and RMS force= -1036.073616 0.1137726645E-01 after 196 steps, step: 0.11624E-02 mylbfgs> Energy and RMS force= -1036.073810 0.1351817617E-01 after 197 steps, step: 0.52309E-02 mylbfgs> Energy and RMS force= -1036.074002 0.2720674344E-01 after 198 steps, step: 0.13019E-01 mylbfgs> Energy and RMS force= -1036.074261 0.1341677463E-01 after 199 steps, step: 0.40971E-02 mylbfgs> Energy and RMS force= -1036.074469 0.1117539780E-01 after 200 steps, step: 0.62362E-02 mylbfgs> Energy and RMS force= -1036.074650 0.1323600655E-01 after 201 steps, step: 0.49399E-02 mylbfgs> Energy and RMS force= -1036.074951 0.1872840240E-01 after 202 steps, step: 0.90686E-02 mylbfgs> Energy and RMS force= -1036.075124 0.2442014930E-01 after 203 steps, step: 0.11644E-01 mylbfgs> Energy and RMS force= -1036.075349 0.9905974260E-02 after 204 steps, step: 0.27837E-02 mylbfgs> Energy and RMS force= -1036.075459 0.9708902482E-02 after 205 steps, step: 0.18618E-02 mylbfgs> Energy and RMS force= -1036.075609 0.1199397443E-01 after 206 steps, step: 0.36804E-02 mylbfgs> Energy and RMS force= -1036.075694 0.3016149714E-01 after 207 steps, step: 0.10710E-01 mylbfgs> Energy and RMS force= -1036.075938 0.1021781144E-01 after 208 steps, step: 0.57936E-02 mylbfgs> Energy and RMS force= -1036.076031 0.7984314511E-02 after 209 steps, step: 0.34389E-02 mylbfgs> Energy and RMS force= -1036.076154 0.1036195436E-01 after 210 steps, step: 0.59545E-02 mylbfgs> Energy and RMS force= -1036.076348 0.1205066343E-01 after 211 steps, step: 0.66515E-02 mylbfgs> Energy and RMS force= -1036.076272 0.4162152140E-01 after 212 steps, step: 0.12711E-01 mylbfgs> Energy and RMS force= -1036.076677 0.9906495952E-02 after 213 steps, step: 0.32801E-02 mylbfgs> Energy and RMS force= -1036.076759 0.7837082266E-02 after 214 steps, step: 0.18483E-02 mylbfgs> Energy and RMS force= -1036.076924 0.1117351383E-01 after 215 steps, step: 0.20616E-02 mylbfgs> Energy and RMS force= -1036.077106 0.1614868110E-01 after 216 steps, step: 0.49315E-02 mylbfgs> Energy and RMS force= -1036.077314 0.1236249512E-01 after 217 steps, step: 0.10385E-01 mylbfgs> Energy and RMS force= -1036.077472 0.9950021965E-02 after 218 steps, step: 0.76860E-02 mylbfgs> Energy and RMS force= -1036.077624 0.1124017107E-01 after 219 steps, step: 0.89325E-02 mylbfgs> Energy and RMS force= -1036.077742 0.1161003058E-01 after 220 steps, step: 0.42077E-02 mylbfgs> Energy and RMS force= -1036.077910 0.1221260933E-01 after 221 steps, step: 0.50301E-02 mylbfgs> Energy and RMS force= -1036.078031 0.1399368439E-01 after 222 steps, step: 0.31868E-02 mylbfgs> Energy and RMS force= -1036.078130 0.1021863621E-01 after 223 steps, step: 0.15240E-02 mylbfgs> Energy and RMS force= -1036.078296 0.1007905512E-01 after 224 steps, step: 0.39008E-02 mylbfgs> Energy and RMS force= -1036.078449 0.1255203921E-01 after 225 steps, step: 0.49098E-02 mylbfgs> Energy and RMS force= -1036.078615 0.1645110563E-01 after 226 steps, step: 0.10581E-01 mylbfgs> Energy and RMS force= -1036.078769 0.9728798588E-02 after 227 steps, step: 0.44502E-02 mylbfgs> Energy and RMS force= -1036.078886 0.9683336569E-02 after 228 steps, step: 0.55395E-02 mylbfgs> Energy and RMS force= -1036.079032 0.1139037828E-01 after 229 steps, step: 0.66213E-02 mylbfgs> Energy and RMS force= -1036.079091 0.2427634695E-01 after 230 steps, step: 0.96277E-02 mylbfgs> Energy and RMS force= -1036.079262 0.9158550269E-02 after 231 steps, step: 0.10151E-02 mylbfgs> Energy and RMS force= -1036.079343 0.7674618640E-02 after 232 steps, step: 0.21902E-02 mylbfgs> Energy and RMS force= -1036.079447 0.1009553816E-01 after 233 steps, step: 0.32073E-02 mylbfgs> Energy and RMS force= -1036.079577 0.1636397072E-01 after 234 steps, step: 0.52057E-02 mylbfgs> Energy and RMS force= -1036.079729 0.9912177458E-02 after 235 steps, step: 0.59152E-02 mylbfgs> Energy and RMS force= -1036.079853 0.7812737515E-02 after 236 steps, step: 0.40548E-02 mylbfgs> Energy and RMS force= -1036.080020 0.1072121724E-01 after 237 steps, step: 0.64453E-02 mylbfgs> Energy and RMS force= -1036.080075 0.2127806431E-01 after 238 steps, step: 0.77753E-02 mylbfgs> Energy and RMS force= -1036.080207 0.9336252474E-02 after 239 steps, step: 0.10128E-02 mylbfgs> Energy and RMS force= -1036.080295 0.7039627716E-02 after 240 steps, step: 0.15191E-02 mylbfgs> Energy and RMS force= -1036.080377 0.9208092457E-02 after 241 steps, step: 0.32227E-02 mylbfgs> Energy and RMS force= -1036.080507 0.1067305087E-01 after 242 steps, step: 0.55106E-02 energy increase: -1036.08050720792 to -1036.08033974320 decreasing step to 0.12270531E-02 mylbfgs> Energy and RMS force= -1036.080542 0.9921670231E-02 after 243 steps, step: 0.12271E-02 mylbfgs> Energy and RMS force= -1036.080701 0.8229855477E-02 after 244 steps, step: 0.76977E-02 mylbfgs> Energy and RMS force= -1036.080854 0.7664422649E-02 after 245 steps, step: 0.47993E-02 mylbfgs> Energy and RMS force= -1036.080768 0.4013779437E-01 after 246 steps, step: 0.15385E-01 mylbfgs> Energy and RMS force= -1036.081178 0.7394784230E-02 after 247 steps, step: 0.30374E-02 mylbfgs> Energy and RMS force= -1036.081219 0.6424453285E-02 after 248 steps, step: 0.11891E-02 mylbfgs> Energy and RMS force= -1036.081397 0.8622566012E-02 after 249 steps, step: 0.53310E-02 mylbfgs> Energy and RMS force= -1036.081363 0.3072330814E-01 after 250 steps, step: 0.12151E-01 mylbfgs> Energy and RMS force= -1036.081617 0.8622833312E-02 after 251 steps, step: 0.89815E-03 mylbfgs> Energy and RMS force= -1036.081683 0.6519513372E-02 after 252 steps, step: 0.30931E-02 mylbfgs> Energy and RMS force= -1036.081802 0.7968825448E-02 after 253 steps, step: 0.75170E-02 mylbfgs> Energy and RMS force= -1036.081953 0.1195805660E-01 after 254 steps, step: 0.67480E-02 mylbfgs> Energy and RMS force= -1036.082093 0.1320708785E-01 after 255 steps, step: 0.12089E-01 mylbfgs> Energy and RMS force= -1036.082223 0.7600110766E-02 after 256 steps, step: 0.17531E-02 mylbfgs> Energy and RMS force= -1036.082355 0.9460600242E-02 after 257 steps, step: 0.23317E-02 mylbfgs> Energy and RMS force= -1036.082490 0.1295668691E-01 after 258 steps, step: 0.46497E-02 mylbfgs> Energy and RMS force= -1036.082679 0.1401538721E-01 after 259 steps, step: 0.13377E-01 mylbfgs> Energy and RMS force= -1036.082834 0.8891610051E-02 after 260 steps, step: 0.83792E-02 mylbfgs> Energy and RMS force= -1036.082966 0.9524186662E-02 after 261 steps, step: 0.10767E-01 mylbfgs> Energy and RMS force= -1036.083098 0.1231735995E-01 after 262 steps, step: 0.71891E-02 mylbfgs> Energy and RMS force= -1036.083280 0.1418508170E-01 after 263 steps, step: 0.10419E-01 mylbfgs> Energy and RMS force= -1036.083438 0.1065025242E-01 after 264 steps, step: 0.48981E-02 mylbfgs> Energy and RMS force= -1036.083562 0.8724650601E-02 after 265 steps, step: 0.30409E-02 mylbfgs> Energy and RMS force= -1036.083695 0.1011905867E-01 after 266 steps, step: 0.25073E-02 mylbfgs> Energy and RMS force= -1036.083846 0.1650605036E-01 after 267 steps, step: 0.92504E-02 mylbfgs> Energy and RMS force= -1036.084016 0.1021409433E-01 after 268 steps, step: 0.72414E-02 mylbfgs> Energy and RMS force= -1036.084176 0.9510279820E-02 after 269 steps, step: 0.10644E-01 mylbfgs> Energy and RMS force= -1036.084306 0.1231876904E-01 after 270 steps, step: 0.94812E-02 mylbfgs> Energy and RMS force= -1036.084465 0.1051826816E-01 after 271 steps, step: 0.87900E-02 mylbfgs> Energy and RMS force= -1036.084592 0.9055843639E-02 after 272 steps, step: 0.27016E-02 mylbfgs> Energy and RMS force= -1036.084708 0.9799659596E-02 after 273 steps, step: 0.28614E-02 mylbfgs> Energy and RMS force= -1036.084802 0.9333335872E-02 after 274 steps, step: 0.17269E-02 mylbfgs> Energy and RMS force= -1036.084921 0.8177982277E-02 after 275 steps, step: 0.44287E-02 mylbfgs> Energy and RMS force= -1036.085039 0.1195680984E-01 after 276 steps, step: 0.10355E-01 mylbfgs> Energy and RMS force= -1036.085153 0.9042636608E-02 after 277 steps, step: 0.80859E-02 mylbfgs> Energy and RMS force= -1036.085274 0.8659090130E-02 after 278 steps, step: 0.61510E-02 mylbfgs> Energy and RMS force= -1036.085429 0.1013515005E-01 after 279 steps, step: 0.70059E-02 mylbfgs> Energy and RMS force= -1036.085504 0.2084162052E-01 after 280 steps, step: 0.97538E-02 mylbfgs> Energy and RMS force= -1036.085664 0.9138160331E-02 after 281 steps, step: 0.30188E-02 mylbfgs> Energy and RMS force= -1036.085777 0.8021560832E-02 after 282 steps, step: 0.16177E-02 mylbfgs> Energy and RMS force= -1036.085910 0.1030608255E-01 after 283 steps, step: 0.54619E-02 mylbfgs> Energy and RMS force= -1036.086040 0.1938083255E-01 after 284 steps, step: 0.10596E-01 mylbfgs> Energy and RMS force= -1036.086201 0.8554075027E-02 after 285 steps, step: 0.10804E-01 mylbfgs> Energy and RMS force= -1036.086295 0.6839811149E-02 after 286 steps, step: 0.55834E-02 mylbfgs> Energy and RMS force= -1036.086405 0.9394666954E-02 after 287 steps, step: 0.73341E-02 mylbfgs> Energy and RMS force= -1036.086502 0.1747208175E-01 after 288 steps, step: 0.97487E-02 mylbfgs> Energy and RMS force= -1036.086632 0.9175297100E-02 after 289 steps, step: 0.30434E-02 mylbfgs> Energy and RMS force= -1036.086732 0.6497275583E-02 after 290 steps, step: 0.22159E-02 mylbfgs> Energy and RMS force= -1036.086803 0.7334602274E-02 after 291 steps, step: 0.24413E-02 mylbfgs> Energy and RMS force= -1036.086890 0.1279034317E-01 after 292 steps, step: 0.64095E-02 mylbfgs> Energy and RMS force= -1036.086993 0.7823600694E-02 after 293 steps, step: 0.56919E-02 mylbfgs> Energy and RMS force= -1036.087076 0.6641019703E-02 after 294 steps, step: 0.45320E-02 mylbfgs> Energy and RMS force= -1036.087164 0.1069450153E-01 after 295 steps, step: 0.69312E-02 mylbfgs> Energy and RMS force= -1036.087250 0.9176290318E-02 after 296 steps, step: 0.51355E-02 mylbfgs> Energy and RMS force= -1036.087338 0.8045245787E-02 after 297 steps, step: 0.27942E-02 mylbfgs> Energy and RMS force= -1036.087487 0.1127931228E-01 after 298 steps, step: 0.81079E-02 mylbfgs> Energy and RMS force= -1036.087553 0.1446562303E-01 after 299 steps, step: 0.78806E-02 mylbfgs> Energy and RMS force= -1036.087636 0.7449660620E-02 after 300 steps, step: 0.19114E-02 mylbfgs> Energy and RMS force= -1036.087724 0.6352193671E-02 after 301 steps, step: 0.30778E-02 mylbfgs> Energy and RMS force= -1036.087801 0.8084977894E-02 after 302 steps, step: 0.45688E-02 mylbfgs> Energy and RMS force= -1036.087882 0.1689103325E-01 after 303 steps, step: 0.85017E-02 mylbfgs> Energy and RMS force= -1036.087993 0.7014271979E-02 after 304 steps, step: 0.67723E-02 mylbfgs> Energy and RMS force= -1036.088054 0.5861280736E-02 after 305 steps, step: 0.18368E-02 mylbfgs> Energy and RMS force= -1036.088136 0.8084664937E-02 after 306 steps, step: 0.44955E-02 mylbfgs> Energy and RMS force= -1036.088236 0.1361385894E-01 after 307 steps, step: 0.66841E-02 mylbfgs> Energy and RMS force= -1036.088371 0.9575148090E-02 after 308 steps, step: 0.79879E-02 mylbfgs> Energy and RMS force= -1036.088498 0.7046242690E-02 after 309 steps, step: 0.79130E-02 mylbfgs> Energy and RMS force= -1036.088587 0.1369012841E-01 after 310 steps, step: 0.75702E-02 mylbfgs> Energy and RMS force= -1036.088678 0.8061492216E-02 after 311 steps, step: 0.24641E-02 mylbfgs> Energy and RMS force= -1036.088751 0.7320627824E-02 after 312 steps, step: 0.25318E-02 mylbfgs> Energy and RMS force= -1036.088860 0.7622044015E-02 after 313 steps, step: 0.51750E-02 mylbfgs> Energy and RMS force= -1036.088926 0.1217986846E-01 after 314 steps, step: 0.73813E-02 mylbfgs> Energy and RMS force= -1036.089005 0.6062058235E-02 after 315 steps, step: 0.46400E-02 mylbfgs> Energy and RMS force= -1036.089065 0.5430199514E-02 after 316 steps, step: 0.33158E-02 mylbfgs> Energy and RMS force= -1036.089132 0.7428934535E-02 after 317 steps, step: 0.39231E-02 mylbfgs> Energy and RMS force= -1036.089202 0.1284091199E-01 after 318 steps, step: 0.67500E-02 mylbfgs> Energy and RMS force= -1036.089293 0.7332489891E-02 after 319 steps, step: 0.27165E-02 mylbfgs> Energy and RMS force= -1036.089385 0.6590810065E-02 after 320 steps, step: 0.42214E-02 mylbfgs> Energy and RMS force= -1036.089472 0.8530415836E-02 after 321 steps, step: 0.40611E-02 mylbfgs> Energy and RMS force= -1036.089588 0.1399857497E-01 after 322 steps, step: 0.10830E-01 mylbfgs> Energy and RMS force= -1036.089718 0.8617388908E-02 after 323 steps, step: 0.77758E-02 mylbfgs> Energy and RMS force= -1036.089810 0.6422795848E-02 after 324 steps, step: 0.44411E-02 mylbfgs> Energy and RMS force= -1036.089898 0.9428327539E-02 after 325 steps, step: 0.62633E-02 mylbfgs> Energy and RMS force= -1036.089974 0.9253589844E-02 after 326 steps, step: 0.44180E-02 mylbfgs> Energy and RMS force= -1036.090063 0.8271505566E-02 after 327 steps, step: 0.34230E-02 mylbfgs> Energy and RMS force= -1036.090217 0.1390073203E-01 after 328 steps, step: 0.11127E-01 mylbfgs> Energy and RMS force= -1036.090319 0.1117303153E-01 after 329 steps, step: 0.80598E-02 mylbfgs> Energy and RMS force= -1036.090388 0.7455231517E-02 after 330 steps, step: 0.17586E-02 mylbfgs> Energy and RMS force= -1036.090519 0.6759615949E-02 after 331 steps, step: 0.51406E-02 mylbfgs> Energy and RMS force= -1036.090606 0.9182094080E-02 after 332 steps, step: 0.60258E-02 mylbfgs> Energy and RMS force= -1036.090751 0.9693663852E-02 after 333 steps, step: 0.13295E-01 mylbfgs> Energy and RMS force= -1036.090878 0.1240288235E-01 after 334 steps, step: 0.14320E-01 mylbfgs> Energy and RMS force= -1036.091016 0.8620307003E-02 after 335 steps, step: 0.70559E-02 mylbfgs> Energy and RMS force= -1036.091166 0.9061268016E-02 after 336 steps, step: 0.48479E-02 mylbfgs> Energy and RMS force= -1036.091306 0.1304160817E-01 after 337 steps, step: 0.93530E-02 mylbfgs> Energy and RMS force= -1036.091477 0.9516256770E-02 after 338 steps, step: 0.11034E-01 mylbfgs> Energy and RMS force= -1036.091639 0.8682840468E-02 after 339 steps, step: 0.85697E-02 mylbfgs> Energy and RMS force= -1036.091769 0.1367632764E-01 after 340 steps, step: 0.15295E-01 mylbfgs> Energy and RMS force= -1036.091890 0.8600419635E-02 after 341 steps, step: 0.67816E-02 mylbfgs> Energy and RMS force= -1036.091995 0.7436175061E-02 after 342 steps, step: 0.41981E-02 mylbfgs> Energy and RMS force= -1036.092108 0.8970844446E-02 after 343 steps, step: 0.75930E-02 mylbfgs> Energy and RMS force= -1036.092221 0.1382432300E-01 after 344 steps, step: 0.14270E-01 mylbfgs> Energy and RMS force= -1036.092343 0.8099327045E-02 after 345 steps, step: 0.48954E-02 mylbfgs> Energy and RMS force= -1036.092455 0.7200195140E-02 after 346 steps, step: 0.57368E-02 mylbfgs> Energy and RMS force= -1036.092555 0.9037496909E-02 after 347 steps, step: 0.57368E-02 mylbfgs> Energy and RMS force= -1036.092685 0.1412288713E-01 after 348 steps, step: 0.10776E-01 mylbfgs> Energy and RMS force= -1036.092828 0.8711943731E-02 after 349 steps, step: 0.80165E-02 mylbfgs> Energy and RMS force= -1036.092959 0.7932328434E-02 after 350 steps, step: 0.62007E-02 mylbfgs> Energy and RMS force= -1036.093075 0.9937808047E-02 after 351 steps, step: 0.63955E-02 mylbfgs> Energy and RMS force= -1036.093193 0.1250003913E-01 after 352 steps, step: 0.11064E-01 mylbfgs> Energy and RMS force= -1036.093300 0.7431728702E-02 after 353 steps, step: 0.35398E-02 mylbfgs> Energy and RMS force= -1036.093393 0.6948104341E-02 after 354 steps, step: 0.33009E-02 mylbfgs> Energy and RMS force= -1036.093472 0.8272866313E-02 after 355 steps, step: 0.43477E-02 mylbfgs> Energy and RMS force= -1036.093584 0.1140202938E-01 after 356 steps, step: 0.10558E-01 mylbfgs> Energy and RMS force= -1036.093676 0.7576631314E-02 after 357 steps, step: 0.38781E-02 mylbfgs> Energy and RMS force= -1036.093739 0.6400491506E-02 after 358 steps, step: 0.33864E-02 mylbfgs> Energy and RMS force= -1036.093821 0.7486498490E-02 after 359 steps, step: 0.55318E-02 mylbfgs> Energy and RMS force= -1036.093910 0.1311584241E-01 after 360 steps, step: 0.84126E-02 mylbfgs> Energy and RMS force= -1036.094019 0.8172803619E-02 after 361 steps, step: 0.66245E-02 mylbfgs> Energy and RMS force= -1036.094149 0.7549619074E-02 after 362 steps, step: 0.91744E-02 mylbfgs> Energy and RMS force= -1036.094253 0.9508706256E-02 after 363 steps, step: 0.61774E-02 mylbfgs> Energy and RMS force= -1036.094403 0.1293385176E-01 after 364 steps, step: 0.14376E-01 mylbfgs> Energy and RMS force= -1036.094543 0.9138695387E-02 after 365 steps, step: 0.50176E-02 mylbfgs> Energy and RMS force= -1036.094662 0.8340028295E-02 after 366 steps, step: 0.29010E-02 mylbfgs> Energy and RMS force= -1036.094795 0.9969095461E-02 after 367 steps, step: 0.70201E-02 mylbfgs> Energy and RMS force= -1036.094904 0.1515916000E-01 after 368 steps, step: 0.14888E-01 mylbfgs> Energy and RMS force= -1036.095022 0.7503587512E-02 after 369 steps, step: 0.46420E-02 mylbfgs> Energy and RMS force= -1036.095105 0.6745006854E-02 after 370 steps, step: 0.71803E-02 mylbfgs> Energy and RMS force= -1036.095185 0.8192021616E-02 after 371 steps, step: 0.65225E-02 mylbfgs> Energy and RMS force= -1036.095291 0.1722789341E-01 after 372 steps, step: 0.14545E-01 mylbfgs> Energy and RMS force= -1036.095431 0.7904618447E-02 after 373 steps, step: 0.59054E-02 mylbfgs> Energy and RMS force= -1036.095510 0.6638361138E-02 after 374 steps, step: 0.16990E-02 mylbfgs> Energy and RMS force= -1036.095603 0.7836125288E-02 after 375 steps, step: 0.34894E-02 mylbfgs> Energy and RMS force= -1036.095709 0.1373542904E-01 after 376 steps, step: 0.91299E-02 mylbfgs> Energy and RMS force= -1036.095838 0.8461604951E-02 after 377 steps, step: 0.93806E-02 mylbfgs> Energy and RMS force= -1036.095956 0.6932885014E-02 after 378 steps, step: 0.10409E-01 mylbfgs> Energy and RMS force= -1036.096067 0.1069634848E-01 after 379 steps, step: 0.14018E-01 mylbfgs> Energy and RMS force= -1036.096166 0.9950427604E-02 after 380 steps, step: 0.86103E-02 mylbfgs> Energy and RMS force= -1036.096254 0.7365099270E-02 after 381 steps, step: 0.29065E-02 mylbfgs> Energy and RMS force= -1036.096372 0.9221772774E-02 after 382 steps, step: 0.54907E-02 mylbfgs> Energy and RMS force= -1036.096452 0.9517928600E-02 after 383 steps, step: 0.39317E-02 mylbfgs> Energy and RMS force= -1036.096540 0.8796993798E-02 after 384 steps, step: 0.50384E-02 mylbfgs> Energy and RMS force= -1036.096663 0.1631181039E-01 after 385 steps, step: 0.16151E-01 mylbfgs> Energy and RMS force= -1036.096774 0.8267140167E-02 after 386 steps, step: 0.68397E-02 mylbfgs> Energy and RMS force= -1036.096825 0.6499877573E-02 after 387 steps, step: 0.15300E-02 mylbfgs> Energy and RMS force= -1036.096966 0.7311312396E-02 after 388 steps, step: 0.92667E-02 mylbfgs> Energy and RMS force= -1036.097015 0.1737280050E-01 after 389 steps, step: 0.10105E-01 mylbfgs> Energy and RMS force= -1036.097112 0.8233791641E-02 after 390 steps, step: 0.25517E-02 mylbfgs> Energy and RMS force= -1036.097196 0.5924572574E-02 after 391 steps, step: 0.52790E-02 mylbfgs> Energy and RMS force= -1036.097271 0.7826024890E-02 after 392 steps, step: 0.62356E-02 mylbfgs> Energy and RMS force= -1036.097402 0.8538635171E-02 after 393 steps, step: 0.83924E-02 mylbfgs> Energy and RMS force= -1036.097378 0.3208674804E-01 after 394 steps, step: 0.18358E-01 mylbfgs> Energy and RMS force= -1036.097679 0.9117695717E-02 after 395 steps, step: 0.31606E-02 mylbfgs> Energy and RMS force= -1036.097770 0.5719396624E-02 after 396 steps, step: 0.30647E-02 mylbfgs> Energy and RMS force= -1036.097901 0.7850515585E-02 after 397 steps, step: 0.11138E-01 mylbfgs> Energy and RMS force= -1036.098046 0.8866770953E-02 after 398 steps, step: 0.12164E-01 mylbfgs> Energy and RMS force= -1036.098004 0.2773398988E-01 after 399 steps, step: 0.36866E-01 mylbfgs> Energy and RMS force= -1036.098295 0.5938794534E-02 after 400 steps, step: 0.12131E-01 mylbfgs> Energy and RMS force= -1036.098339 0.5345189075E-02 after 401 steps, step: 0.28648E-02 mylbfgs> Energy and RMS force= -1036.098445 0.8955502954E-02 after 402 steps, step: 0.38150E-02 mylbfgs> Energy and RMS force= -1036.098523 0.1310128064E-01 after 403 steps, step: 0.78252E-02 mylbfgs> Energy and RMS force= -1036.098616 0.6339463557E-02 after 404 steps, step: 0.51249E-02 mylbfgs> Energy and RMS force= -1036.098702 0.6075964457E-02 after 405 steps, step: 0.10374E-01 mylbfgs> Energy and RMS force= -1036.098772 0.6849743900E-02 after 406 steps, step: 0.82375E-02 mylbfgs> Energy and RMS force= -1036.098772 0.2477231356E-01 after 407 steps, step: 0.20813E-01 mylbfgs> Energy and RMS force= -1036.098957 0.6538177311E-02 after 408 steps, step: 0.13883E-02 mylbfgs> Energy and RMS force= -1036.099004 0.4960678944E-02 after 409 steps, step: 0.25958E-02 mylbfgs> Energy and RMS force= -1036.099090 0.6682638424E-02 after 410 steps, step: 0.35255E-02 mylbfgs> Energy and RMS force= -1036.099199 0.8113994095E-02 after 411 steps, step: 0.60631E-02 mylbfgs> Energy and RMS force= -1036.099180 0.2500563730E-01 after 412 steps, step: 0.18856E-01 mylbfgs> Energy and RMS force= -1036.099402 0.6395671607E-02 after 413 steps, step: 0.16155E-02 mylbfgs> Energy and RMS force= -1036.099452 0.5540000592E-02 after 414 steps, step: 0.13122E-02 mylbfgs> Energy and RMS force= -1036.099555 0.7274426558E-02 after 415 steps, step: 0.93745E-02 mylbfgs> Energy and RMS force= -1036.099639 0.1266008441E-01 after 416 steps, step: 0.76302E-02 mylbfgs> Energy and RMS force= -1036.099726 0.5946166760E-02 after 417 steps, step: 0.78466E-02 mylbfgs> Energy and RMS force= -1036.099769 0.4562201416E-02 after 418 steps, step: 0.39733E-02 mylbfgs> Energy and RMS force= -1036.099831 0.6797421414E-02 after 419 steps, step: 0.36974E-02 mylbfgs> Energy and RMS force= -1036.099897 0.9452112792E-02 after 420 steps, step: 0.50022E-02 mylbfgs> Energy and RMS force= -1036.099991 0.8025094528E-02 after 421 steps, step: 0.86862E-02 mylbfgs> Energy and RMS force= -1036.100107 0.1150015653E-01 after 422 steps, step: 0.87429E-02 mylbfgs> Energy and RMS force= -1036.100217 0.8165181336E-02 after 423 steps, step: 0.88697E-02 mylbfgs> Energy and RMS force= -1036.100298 0.7784506334E-02 after 424 steps, step: 0.13959E-01 mylbfgs> Energy and RMS force= -1036.100407 0.1223708508E-01 after 425 steps, step: 0.13561E-01 mylbfgs> Energy and RMS force= -1036.100494 0.8171539695E-02 after 426 steps, step: 0.57861E-02 mylbfgs> Energy and RMS force= -1036.100546 0.5833385175E-02 after 427 steps, step: 0.36919E-02 mylbfgs> Energy and RMS force= -1036.100633 0.6003713467E-02 after 428 steps, step: 0.45076E-02 mylbfgs> Energy and RMS force= -1036.100696 0.1138812860E-01 after 429 steps, step: 0.54997E-02 mylbfgs> Energy and RMS force= -1036.100772 0.6627285737E-02 after 430 steps, step: 0.67305E-02 mylbfgs> Energy and RMS force= -1036.100847 0.5611431380E-02 after 431 steps, step: 0.64460E-02 mylbfgs> Energy and RMS force= -1036.100907 0.7420352471E-02 after 432 steps, step: 0.64613E-02 mylbfgs> Energy and RMS force= -1036.100995 0.9370498737E-02 after 433 steps, step: 0.13540E-01 mylbfgs> Energy and RMS force= -1036.101081 0.7529847222E-02 after 434 steps, step: 0.78597E-02 mylbfgs> Energy and RMS force= -1036.101156 0.6306496842E-02 after 435 steps, step: 0.32580E-02 mylbfgs> Energy and RMS force= -1036.101217 0.6841677603E-02 after 436 steps, step: 0.28170E-02 mylbfgs> Energy and RMS force= -1036.101288 0.7231635470E-02 after 437 steps, step: 0.35858E-02 mylbfgs> Energy and RMS force= -1036.101370 0.8759064059E-02 after 438 steps, step: 0.67553E-02 mylbfgs> Energy and RMS force= -1036.101441 0.6093582719E-02 after 439 steps, step: 0.60793E-02 mylbfgs> Energy and RMS force= -1036.101505 0.6417610553E-02 after 440 steps, step: 0.83799E-02 mylbfgs> Energy and RMS force= -1036.101577 0.8380954302E-02 after 441 steps, step: 0.95594E-02 mylbfgs> Energy and RMS force= -1036.101646 0.8418161704E-02 after 442 steps, step: 0.11803E-01 mylbfgs> Energy and RMS force= -1036.101701 0.5431740584E-02 after 443 steps, step: 0.27038E-02 mylbfgs> Energy and RMS force= -1036.101761 0.5915364914E-02 after 444 steps, step: 0.29741E-02 mylbfgs> Energy and RMS force= -1036.101818 0.7286125853E-02 after 445 steps, step: 0.39638E-02 mylbfgs> Energy and RMS force= -1036.101903 0.8736804732E-02 after 446 steps, step: 0.87985E-02 mylbfgs> Energy and RMS force= -1036.101975 0.6899954003E-02 after 447 steps, step: 0.66933E-02 mylbfgs> Energy and RMS force= -1036.102034 0.6235879839E-02 after 448 steps, step: 0.42919E-02 mylbfgs> Energy and RMS force= -1036.102105 0.7272893035E-02 after 449 steps, step: 0.86775E-02 mylbfgs> Energy and RMS force= -1036.102173 0.1017934841E-01 after 450 steps, step: 0.10554E-01 mylbfgs> Energy and RMS force= -1036.102244 0.6413119558E-02 after 451 steps, step: 0.32832E-02 mylbfgs> Energy and RMS force= -1036.102325 0.6294436145E-02 after 452 steps, step: 0.69121E-02 mylbfgs> Energy and RMS force= -1036.102389 0.7469607908E-02 after 453 steps, step: 0.46222E-02 mylbfgs> Energy and RMS force= -1036.102484 0.9972612531E-02 after 454 steps, step: 0.11091E-01 mylbfgs> Energy and RMS force= -1036.102570 0.7409007959E-02 after 455 steps, step: 0.82855E-02 mylbfgs> Energy and RMS force= -1036.102642 0.7161645356E-02 after 456 steps, step: 0.35962E-02 mylbfgs> Energy and RMS force= -1036.102750 0.8756086767E-02 after 457 steps, step: 0.78363E-02 mylbfgs> Energy and RMS force= -1036.102826 0.1547063443E-01 after 458 steps, step: 0.16238E-01 mylbfgs> Energy and RMS force= -1036.102933 0.7107483224E-02 after 459 steps, step: 0.37687E-02 mylbfgs> Energy and RMS force= -1036.103005 0.5802862804E-02 after 460 steps, step: 0.75251E-02 mylbfgs> Energy and RMS force= -1036.103063 0.6609861541E-02 after 461 steps, step: 0.70511E-02 mylbfgs> Energy and RMS force= -1036.103164 0.1247706725E-01 after 462 steps, step: 0.13955E-01 mylbfgs> Energy and RMS force= -1036.103277 0.7208802116E-02 after 463 steps, step: 0.12987E-01 mylbfgs> Energy and RMS force= -1036.103356 0.5816672881E-02 after 464 steps, step: 0.40726E-02 mylbfgs> Energy and RMS force= -1036.103452 0.1020871147E-01 after 465 steps, step: 0.71016E-02 mylbfgs> Energy and RMS force= -1036.103527 0.9724024539E-02 after 466 steps, step: 0.55709E-02 mylbfgs> Energy and RMS force= -1036.103594 0.7348055583E-02 after 467 steps, step: 0.26733E-02 mylbfgs> Energy and RMS force= -1036.103743 0.8366688074E-02 after 468 steps, step: 0.17101E-01 mylbfgs> Energy and RMS force= -1036.103809 0.1085799407E-01 after 469 steps, step: 0.87228E-02 mylbfgs> Energy and RMS force= -1036.103883 0.8388690714E-02 after 470 steps, step: 0.49467E-02 mylbfgs> Energy and RMS force= -1036.104046 0.9267318514E-02 after 471 steps, step: 0.19387E-01 mylbfgs> Energy and RMS force= -1036.104108 0.1217309225E-01 after 472 steps, step: 0.84015E-02 mylbfgs> Energy and RMS force= -1036.104175 0.8499610159E-02 after 473 steps, step: 0.26961E-02 mylbfgs> Energy and RMS force= -1036.104326 0.6575810811E-02 after 474 steps, step: 0.83126E-02 mylbfgs> Energy and RMS force= -1036.104393 0.7098441651E-02 after 475 steps, step: 0.45175E-02 mylbfgs> Energy and RMS force= -1036.104432 0.2278642265E-01 after 476 steps, step: 0.24570E-01 mylbfgs> Energy and RMS force= -1036.104625 0.6079203308E-02 after 477 steps, step: 0.11843E-01 mylbfgs> Energy and RMS force= -1036.104664 0.5117564935E-02 after 478 steps, step: 0.32224E-02 mylbfgs> Energy and RMS force= -1036.104747 0.6169951286E-02 after 479 steps, step: 0.10434E-01 mylbfgs> Energy and RMS force= -1036.104783 0.1779896450E-01 after 480 steps, step: 0.15002E-01 mylbfgs> Energy and RMS force= -1036.104899 0.6787214439E-02 after 481 steps, step: 0.17297E-02 mylbfgs> Energy and RMS force= -1036.104960 0.5220224960E-02 after 482 steps, step: 0.62200E-02 mylbfgs> Energy and RMS force= -1036.105029 0.6656480400E-02 after 483 steps, step: 0.63340E-02 mylbfgs> Energy and RMS force= -1036.105127 0.9599057151E-02 after 484 steps, step: 0.13812E-01 mylbfgs> Energy and RMS force= -1036.105215 0.9539166378E-02 after 485 steps, step: 0.12182E-01 mylbfgs> Energy and RMS force= -1036.105291 0.5477457195E-02 after 486 steps, step: 0.12910E-02 mylbfgs> Energy and RMS force= -1036.105374 0.7164640981E-02 after 487 steps, step: 0.75599E-02 mylbfgs> Energy and RMS force= -1036.105455 0.8952369774E-02 after 488 steps, step: 0.47085E-02 mylbfgs> Energy and RMS force= -1036.105563 0.1395476097E-01 after 489 steps, step: 0.23700E-01 mylbfgs> Energy and RMS force= -1036.105678 0.6784977048E-02 after 490 steps, step: 0.86730E-02 mylbfgs> Energy and RMS force= -1036.105748 0.6903909627E-02 after 491 steps, step: 0.43620E-02 mylbfgs> Energy and RMS force= -1036.105837 0.8163515699E-02 after 492 steps, step: 0.76568E-02 mylbfgs> Energy and RMS force= -1036.105903 0.1768647580E-01 after 493 steps, step: 0.11813E-01 mylbfgs> Energy and RMS force= -1036.106023 0.7203495259E-02 after 494 steps, step: 0.24477E-02 mylbfgs> Energy and RMS force= -1036.106090 0.5586237061E-02 after 495 steps, step: 0.49579E-02 mylbfgs> Energy and RMS force= -1036.106154 0.6937675963E-02 after 496 steps, step: 0.45831E-02 mylbfgs> Energy and RMS force= -1036.106247 0.7699873726E-02 after 497 steps, step: 0.11883E-01 mylbfgs> Energy and RMS force= -1036.106211 0.2122827638E-01 after 498 steps, step: 0.19119E-01 mylbfgs> Energy and RMS force= -1036.106367 0.4876481337E-02 after 499 steps, step: 0.43251E-02 mylbfgs> Energy and RMS force= -1036.106394 0.4289825142E-02 after 500 steps, step: 0.13580E-02 mylbfgs> Energy and RMS force= -1036.106457 0.6057963076E-02 after 501 steps, step: 0.34178E-02 mylbfgs> Energy and RMS force= -1036.106524 0.8942703466E-02 after 502 steps, step: 0.94672E-02 mylbfgs> Energy and RMS force= -1036.106598 0.6698960292E-02 after 503 steps, step: 0.87172E-02 mylbfgs> Energy and RMS force= -1036.106654 0.4851685885E-02 after 504 steps, step: 0.31096E-02 mylbfgs> Energy and RMS force= -1036.106720 0.7065848060E-02 after 505 steps, step: 0.72526E-02 mylbfgs> Energy and RMS force= -1036.106768 0.7606987362E-02 after 506 steps, step: 0.38319E-02 mylbfgs> Energy and RMS force= -1036.106834 0.6388261527E-02 after 507 steps, step: 0.48841E-02 mylbfgs> Energy and RMS force= -1036.106916 0.1133118359E-01 after 508 steps, step: 0.13083E-01 mylbfgs> Energy and RMS force= -1036.106990 0.7514347357E-02 after 509 steps, step: 0.88249E-02 mylbfgs> Energy and RMS force= -1036.107039 0.6352245021E-02 after 510 steps, step: 0.11253E-02 mylbfgs> Energy and RMS force= -1036.107128 0.8528022724E-02 after 511 steps, step: 0.85962E-02 mylbfgs> Energy and RMS force= -1036.107167 0.9722241982E-02 after 512 steps, step: 0.78106E-02 mylbfgs> Energy and RMS force= -1036.107205 0.5456789890E-02 after 513 steps, step: 0.35499E-02 mylbfgs> Energy and RMS force= -1036.107256 0.4045229169E-02 after 514 steps, step: 0.38695E-02 mylbfgs> Energy and RMS force= -1036.107295 0.4777908727E-02 after 515 steps, step: 0.35886E-02 mylbfgs> Energy and RMS force= -1036.107352 0.7428025781E-02 after 516 steps, step: 0.11346E-01 mylbfgs> Energy and RMS force= -1036.107395 0.7313723675E-02 after 517 steps, step: 0.12290E-01 mylbfgs> Energy and RMS force= -1036.107434 0.3883376973E-02 after 518 steps, step: 0.16311E-02 mylbfgs> Energy and RMS force= -1036.107471 0.4754643736E-02 after 519 steps, step: 0.37576E-02 mylbfgs> Energy and RMS force= -1036.107517 0.6020211451E-02 after 520 steps, step: 0.33374E-02 mylbfgs> Energy and RMS force= -1036.107537 0.1476292593E-01 after 521 steps, step: 0.11406E-01 mylbfgs> Energy and RMS force= -1036.107616 0.4439925867E-02 after 522 steps, step: 0.51565E-02 mylbfgs> Energy and RMS force= -1036.107638 0.3490601747E-02 after 523 steps, step: 0.25431E-02 mylbfgs> Energy and RMS force= -1036.107672 0.4747691968E-02 after 524 steps, step: 0.44956E-02 mylbfgs> Energy and RMS force= -1036.107716 0.6915580389E-02 after 525 steps, step: 0.45030E-02 mylbfgs> Energy and RMS force= -1036.107764 0.5976662330E-02 after 526 steps, step: 0.65228E-02 mylbfgs> Energy and RMS force= -1036.107803 0.4215788934E-02 after 527 steps, step: 0.67770E-02 mylbfgs> Energy and RMS force= -1036.107843 0.5146537101E-02 after 528 steps, step: 0.42537E-02 mylbfgs> Energy and RMS force= -1036.107876 0.5838926175E-02 after 529 steps, step: 0.15790E-02 mylbfgs> Energy and RMS force= -1036.107930 0.5322143198E-02 after 530 steps, step: 0.58537E-02 mylbfgs> Energy and RMS force= -1036.107955 0.1292136864E-01 after 531 steps, step: 0.84813E-02 mylbfgs> Energy and RMS force= -1036.108018 0.4590442280E-02 after 532 steps, step: 0.34294E-02 mylbfgs> Energy and RMS force= -1036.108044 0.3842321742E-02 after 533 steps, step: 0.19940E-02 mylbfgs> Energy and RMS force= -1036.108081 0.4524288127E-02 after 534 steps, step: 0.29453E-02 mylbfgs> Energy and RMS force= -1036.108119 0.7488537185E-02 after 535 steps, step: 0.51787E-02 mylbfgs> Energy and RMS force= -1036.108161 0.4031222849E-02 after 536 steps, step: 0.56063E-02 mylbfgs> Energy and RMS force= -1036.108189 0.3382559594E-02 after 537 steps, step: 0.17251E-02 mylbfgs> Energy and RMS force= -1036.108224 0.5769433611E-02 after 538 steps, step: 0.32553E-02 mylbfgs> Energy and RMS force= -1036.108253 0.6282351459E-02 after 539 steps, step: 0.38296E-02 mylbfgs> Energy and RMS force= -1036.108282 0.4500340662E-02 after 540 steps, step: 0.15164E-02 mylbfgs> Energy and RMS force= -1036.108335 0.4863626266E-02 after 541 steps, step: 0.50763E-02 mylbfgs> Energy and RMS force= -1036.108357 0.6291431888E-02 after 542 steps, step: 0.36526E-02 mylbfgs> Energy and RMS force= -1036.108382 0.4722181180E-02 after 543 steps, step: 0.21558E-02 mylbfgs> Energy and RMS force= -1036.108433 0.4750520384E-02 after 544 steps, step: 0.60164E-02 mylbfgs> Energy and RMS force= -1036.108457 0.6236991491E-02 after 545 steps, step: 0.54107E-02 mylbfgs> Energy and RMS force= -1036.108484 0.5084558034E-02 after 546 steps, step: 0.27882E-02 mylbfgs> Energy and RMS force= -1036.108542 0.6153539888E-02 after 547 steps, step: 0.76150E-02 mylbfgs> Energy and RMS force= -1036.108565 0.7699342755E-02 after 548 steps, step: 0.82294E-02 mylbfgs> Energy and RMS force= -1036.108589 0.4611487244E-02 after 549 steps, step: 0.13409E-02 mylbfgs> Energy and RMS force= -1036.108629 0.3620827371E-02 after 550 steps, step: 0.14233E-02 mylbfgs> Energy and RMS force= -1036.108658 0.4481024491E-02 after 551 steps, step: 0.45169E-02 mylbfgs> Energy and RMS force= -1036.108709 0.5849858441E-02 after 552 steps, step: 0.63833E-02 mylbfgs> Energy and RMS force= -1036.108705 0.1275248660E-01 after 553 steps, step: 0.18578E-01 mylbfgs> Energy and RMS force= -1036.108770 0.3355123848E-02 after 554 steps, step: 0.68050E-02 mylbfgs> Energy and RMS force= -1036.108785 0.3142390042E-02 after 555 steps, step: 0.75651E-03 mylbfgs> Energy and RMS force= -1036.108819 0.4190103711E-02 after 556 steps, step: 0.21391E-02 mylbfgs> Energy and RMS force= -1036.108857 0.6519026733E-02 after 557 steps, step: 0.48668E-02 mylbfgs> Energy and RMS force= -1036.108896 0.4864068292E-02 after 558 steps, step: 0.82250E-02 mylbfgs> Energy and RMS force= -1036.108923 0.3289736824E-02 after 559 steps, step: 0.18157E-02 mylbfgs> Energy and RMS force= -1036.108954 0.4440846653E-02 after 560 steps, step: 0.33450E-02 mylbfgs> Energy and RMS force= -1036.108977 0.5556844567E-02 after 561 steps, step: 0.22643E-02 mylbfgs> Energy and RMS force= -1036.109011 0.4589318541E-02 after 562 steps, step: 0.27836E-02 mylbfgs> Energy and RMS force= -1036.109051 0.7869842256E-02 after 563 steps, step: 0.76998E-02 mylbfgs> Energy and RMS force= -1036.109086 0.4604600502E-02 after 564 steps, step: 0.38263E-02 mylbfgs> Energy and RMS force= -1036.109107 0.4060998619E-02 after 565 steps, step: 0.58534E-03 mylbfgs> Energy and RMS force= -1036.109152 0.5004621435E-02 after 566 steps, step: 0.68718E-02 mylbfgs> Energy and RMS force= -1036.109178 0.9027010601E-02 after 567 steps, step: 0.64389E-02 mylbfgs> Energy and RMS force= -1036.109215 0.5123550415E-02 after 568 steps, step: 0.18223E-02 mylbfgs> Energy and RMS force= -1036.109258 0.4024829649E-02 after 569 steps, step: 0.51526E-02 mylbfgs> Energy and RMS force= -1036.109287 0.4297266416E-02 after 570 steps, step: 0.29905E-02 mylbfgs> Energy and RMS force= -1036.109340 0.7647069872E-02 after 571 steps, step: 0.80951E-02 mylbfgs> Energy and RMS force= -1036.109390 0.5335513612E-02 after 572 steps, step: 0.69844E-02 mylbfgs> Energy and RMS force= -1036.109424 0.3637249187E-02 after 573 steps, step: 0.79262E-03 mylbfgs> Energy and RMS force= -1036.109461 0.4658211367E-02 after 574 steps, step: 0.31998E-02 mylbfgs> Energy and RMS force= -1036.109485 0.6385907050E-02 after 575 steps, step: 0.40192E-02 mylbfgs> Energy and RMS force= -1036.109513 0.4780427141E-02 after 576 steps, step: 0.24049E-02 mylbfgs> Energy and RMS force= -1036.109566 0.5013379739E-02 after 577 steps, step: 0.10784E-01 mylbfgs> Energy and RMS force= -1036.109587 0.6398011152E-02 after 578 steps, step: 0.42922E-02 mylbfgs> Energy and RMS force= -1036.109610 0.4841112986E-02 after 579 steps, step: 0.17043E-02 mylbfgs> Energy and RMS force= -1036.109674 0.4574937130E-02 after 580 steps, step: 0.49691E-02 mylbfgs> Energy and RMS force= -1036.109704 0.5733159765E-02 after 581 steps, step: 0.31261E-02 mylbfgs> Energy and RMS force= -1036.109761 0.5179974993E-02 after 582 steps, step: 0.72594E-02 mylbfgs> Energy and RMS force= -1036.109800 0.1295310635E-01 after 583 steps, step: 0.14809E-01 mylbfgs> Energy and RMS force= -1036.109872 0.5349124710E-02 after 584 steps, step: 0.68380E-02 mylbfgs> Energy and RMS force= -1036.109914 0.4329501892E-02 after 585 steps, step: 0.31945E-02 mylbfgs> Energy and RMS force= -1036.109961 0.5188745210E-02 after 586 steps, step: 0.76759E-02 mylbfgs> Energy and RMS force= -1036.110022 0.8048643403E-02 after 587 steps, step: 0.10969E-01 mylbfgs> Energy and RMS force= -1036.110076 0.5521226195E-02 after 588 steps, step: 0.12205E-01 mylbfgs> Energy and RMS force= -1036.110109 0.3507855796E-02 after 589 steps, step: 0.24356E-02 mylbfgs> Energy and RMS force= -1036.110147 0.4536747702E-02 after 590 steps, step: 0.23434E-02 mylbfgs> Energy and RMS force= -1036.110179 0.6761569765E-02 after 591 steps, step: 0.57296E-02 mylbfgs> Energy and RMS force= -1036.110225 0.4945738582E-02 after 592 steps, step: 0.86420E-02 mylbfgs> Energy and RMS force= -1036.110268 0.6276099890E-02 after 593 steps, step: 0.10643E-01 mylbfgs> Energy and RMS force= -1036.110301 0.4821267224E-02 after 594 steps, step: 0.51223E-02 mylbfgs> Energy and RMS force= -1036.110325 0.4249395018E-02 after 595 steps, step: 0.33495E-02 mylbfgs> Energy and RMS force= -1036.110364 0.8598622393E-02 after 596 steps, step: 0.69611E-02 mylbfgs> Energy and RMS force= -1036.110398 0.5376877342E-02 after 597 steps, step: 0.35741E-02 mylbfgs> Energy and RMS force= -1036.110416 0.3610231314E-02 after 598 steps, step: 0.29184E-02 mylbfgs> Energy and RMS force= -1036.110448 0.2764522487E-02 after 599 steps, step: 0.29332E-02 mylbfgs> Energy and RMS force= -1036.110477 0.5138666330E-02 after 600 steps, step: 0.43293E-02 mylbfgs> Energy and RMS force= -1036.110506 0.4465838739E-02 after 601 steps, step: 0.51226E-02 mylbfgs> Energy and RMS force= -1036.110531 0.3375613901E-02 after 602 steps, step: 0.38055E-02 mylbfgs> Energy and RMS force= -1036.110561 0.3863502078E-02 after 603 steps, step: 0.66825E-02 mylbfgs> Energy and RMS force= -1036.110583 0.5101837720E-02 after 604 steps, step: 0.30643E-02 mylbfgs> Energy and RMS force= -1036.110608 0.3877931164E-02 after 605 steps, step: 0.20083E-02 mylbfgs> Energy and RMS force= -1036.110638 0.4947341439E-02 after 606 steps, step: 0.45608E-02 mylbfgs> Energy and RMS force= -1036.110658 0.4005747948E-02 after 607 steps, step: 0.37182E-02 mylbfgs> Energy and RMS force= -1036.110675 0.3534837047E-02 after 608 steps, step: 0.16391E-02 mylbfgs> Energy and RMS force= -1036.110708 0.4710107418E-02 after 609 steps, step: 0.43475E-02 mylbfgs> Energy and RMS force= -1036.110724 0.6522311283E-02 after 610 steps, step: 0.49666E-02 mylbfgs> Energy and RMS force= -1036.110743 0.3585902695E-02 after 611 steps, step: 0.98169E-03 mylbfgs> Energy and RMS force= -1036.110768 0.2816661729E-02 after 612 steps, step: 0.17287E-02 mylbfgs> Energy and RMS force= -1036.110786 0.3418165417E-02 after 613 steps, step: 0.27374E-02 mylbfgs> Energy and RMS force= -1036.110820 0.6431267866E-02 after 614 steps, step: 0.62357E-02 mylbfgs> Energy and RMS force= -1036.110853 0.4092562032E-02 after 615 steps, step: 0.73712E-02 mylbfgs> Energy and RMS force= -1036.110874 0.2819429830E-02 after 616 steps, step: 0.16877E-02 mylbfgs> Energy and RMS force= -1036.110906 0.3830731516E-02 after 617 steps, step: 0.29443E-02 mylbfgs> Energy and RMS force= -1036.110922 0.6969724052E-02 after 618 steps, step: 0.63025E-02 mylbfgs> Energy and RMS force= -1036.110945 0.3934508399E-02 after 619 steps, step: 0.18750E-02 mylbfgs> Energy and RMS force= -1036.110972 0.2746658075E-02 after 620 steps, step: 0.49385E-02 mylbfgs> Energy and RMS force= -1036.110985 0.3035595438E-02 after 621 steps, step: 0.35310E-02 mylbfgs> Energy and RMS force= -1036.111002 0.8374058660E-02 after 622 steps, step: 0.79751E-02 mylbfgs> Energy and RMS force= -1036.111033 0.3045525701E-02 after 623 steps, step: 0.33676E-02 mylbfgs> Energy and RMS force= -1036.111047 0.2632930959E-02 after 624 steps, step: 0.70807E-03 mylbfgs> Energy and RMS force= -1036.111069 0.3447619230E-02 after 625 steps, step: 0.15666E-02 mylbfgs> Energy and RMS force= -1036.111091 0.6366173256E-02 after 626 steps, step: 0.43938E-02 mylbfgs> Energy and RMS force= -1036.111119 0.3482980081E-02 after 627 steps, step: 0.34505E-02 mylbfgs> Energy and RMS force= -1036.111140 0.2711188225E-02 after 628 steps, step: 0.40045E-02 mylbfgs> Energy and RMS force= -1036.111162 0.4167431358E-02 after 629 steps, step: 0.57880E-02 mylbfgs> Energy and RMS force= -1036.111184 0.5182068254E-02 after 630 steps, step: 0.56178E-02 mylbfgs> Energy and RMS force= -1036.111210 0.3797370957E-02 after 631 steps, step: 0.30063E-02 mylbfgs> Energy and RMS force= -1036.111248 0.4537775905E-02 after 632 steps, step: 0.48744E-02 mylbfgs> Energy and RMS force= -1036.111266 0.5781101693E-02 after 633 steps, step: 0.26462E-02 mylbfgs> Energy and RMS force= -1036.111284 0.3935850917E-02 after 634 steps, step: 0.10877E-02 mylbfgs> Energy and RMS force= -1036.111324 0.3246319666E-02 after 635 steps, step: 0.40606E-02 mylbfgs> Energy and RMS force= -1036.111344 0.3625070759E-02 after 636 steps, step: 0.30227E-02 mylbfgs> Energy and RMS force= -1036.111359 0.1002712752E-01 after 637 steps, step: 0.11415E-01 mylbfgs> Energy and RMS force= -1036.111404 0.2986931547E-02 after 638 steps, step: 0.19704E-02 mylbfgs> Energy and RMS force= -1036.111416 0.2629615082E-02 after 639 steps, step: 0.74463E-03 mylbfgs> Energy and RMS force= -1036.111439 0.3051941658E-02 after 640 steps, step: 0.29016E-02 mylbfgs> Energy and RMS force= -1036.111439 0.9268792109E-02 after 641 steps, step: 0.49480E-02 mylbfgs> Energy and RMS force= -1036.111468 0.2845014686E-02 after 642 steps, step: 0.93150E-03 mylbfgs> Energy and RMS force= -1036.111477 0.1954330029E-02 after 643 steps, step: 0.13405E-02 mylbfgs> Energy and RMS force= -1036.111489 0.2602512098E-02 after 644 steps, step: 0.24542E-02 mylbfgs> Energy and RMS force= -1036.111507 0.3111667869E-02 after 645 steps, step: 0.28424E-02 mylbfgs> Energy and RMS force= -1036.111503 0.1046657731E-01 after 646 steps, step: 0.70957E-02 mylbfgs> Energy and RMS force= -1036.111543 0.2584083146E-02 after 647 steps, step: 0.14618E-02 mylbfgs> Energy and RMS force= -1036.111551 0.2058396880E-02 after 648 steps, step: 0.11669E-02 mylbfgs> Energy and RMS force= -1036.111566 0.2746052067E-02 after 649 steps, step: 0.15550E-02 mylbfgs> Energy and RMS force= -1036.111583 0.4704056745E-02 after 650 steps, step: 0.32128E-02 mylbfgs> Energy and RMS force= -1036.111603 0.3114729186E-02 after 651 steps, step: 0.38694E-02 mylbfgs> Energy and RMS force= -1036.111618 0.2312899586E-02 after 652 steps, step: 0.29309E-02 mylbfgs> Energy and RMS force= -1036.111634 0.3665400112E-02 after 653 steps, step: 0.39189E-02 mylbfgs> Energy and RMS force= -1036.111649 0.3535853459E-02 after 654 steps, step: 0.26651E-02 mylbfgs> Energy and RMS force= -1036.111671 0.3611596337E-02 after 655 steps, step: 0.22591E-02 mylbfgs> Energy and RMS force= -1036.111705 0.5974986183E-02 after 656 steps, step: 0.67233E-02 mylbfgs> Energy and RMS force= -1036.111728 0.4824888091E-02 after 657 steps, step: 0.65009E-02 mylbfgs> Energy and RMS force= -1036.111745 0.3076026914E-02 after 658 steps, step: 0.12747E-02 mylbfgs> Energy and RMS force= -1036.111768 0.3107430206E-02 after 659 steps, step: 0.24671E-02 mylbfgs> Energy and RMS force= -1036.111790 0.4169720932E-02 after 660 steps, step: 0.44582E-02 mylbfgs> Energy and RMS force= -1036.111817 0.5382104887E-02 after 661 steps, step: 0.94016E-02 mylbfgs> Energy and RMS force= -1036.111840 0.3172310362E-02 after 662 steps, step: 0.38893E-02 mylbfgs> Energy and RMS force= -1036.111854 0.2871610799E-02 after 663 steps, step: 0.24849E-02 mylbfgs> Energy and RMS force= -1036.111873 0.3463781110E-02 after 664 steps, step: 0.25914E-02 mylbfgs> Energy and RMS force= -1036.111891 0.5921870090E-02 after 665 steps, step: 0.50682E-02 mylbfgs> Energy and RMS force= -1036.111912 0.3104538417E-02 after 666 steps, step: 0.26551E-02 mylbfgs> Energy and RMS force= -1036.111930 0.2820442458E-02 after 667 steps, step: 0.22129E-02 mylbfgs> Energy and RMS force= -1036.111946 0.3346484568E-02 after 668 steps, step: 0.27184E-02 mylbfgs> Energy and RMS force= -1036.111964 0.7217184771E-02 after 669 steps, step: 0.65115E-02 mylbfgs> Energy and RMS force= -1036.111990 0.2881400744E-02 after 670 steps, step: 0.21956E-02 mylbfgs> Energy and RMS force= -1036.112001 0.2266184749E-02 after 671 steps, step: 0.14819E-02 mylbfgs> Energy and RMS force= -1036.112015 0.2615144389E-02 after 672 steps, step: 0.15593E-02 mylbfgs> Energy and RMS force= -1036.112028 0.4419519703E-02 after 673 steps, step: 0.29411E-02 mylbfgs> Energy and RMS force= -1036.112043 0.2484156804E-02 after 674 steps, step: 0.28723E-02 mylbfgs> Energy and RMS force= -1036.112054 0.2089824625E-02 after 675 steps, step: 0.16622E-02 mylbfgs> Energy and RMS force= -1036.112067 0.3335014578E-02 after 676 steps, step: 0.26013E-02 mylbfgs> Energy and RMS force= -1036.112081 0.3833591926E-02 after 677 steps, step: 0.30692E-02 mylbfgs> Energy and RMS force= -1036.112097 0.2940971844E-02 after 678 steps, step: 0.18823E-02 mylbfgs> Energy and RMS force= -1036.112118 0.4114368722E-02 after 679 steps, step: 0.49529E-02 mylbfgs> Energy and RMS force= -1036.112131 0.3641435790E-02 after 680 steps, step: 0.31519E-02 mylbfgs> Energy and RMS force= -1036.112141 0.2747318469E-02 after 681 steps, step: 0.11696E-02 mylbfgs> Energy and RMS force= -1036.112163 0.2494689370E-02 after 682 steps, step: 0.28235E-02 mylbfgs> Energy and RMS force= -1036.112169 0.4180899564E-02 after 683 steps, step: 0.29478E-02 mylbfgs> Energy and RMS force= -1036.112176 0.2483781167E-02 after 684 steps, step: 0.91816E-03 mylbfgs> Energy and RMS force= -1036.112189 0.2012499837E-02 after 685 steps, step: 0.21942E-02 mylbfgs> Energy and RMS force= -1036.112198 0.2482992832E-02 after 686 steps, step: 0.15554E-02 mylbfgs> Energy and RMS force= -1036.112219 0.3460357815E-02 after 687 steps, step: 0.37899E-02 mylbfgs> Energy and RMS force= -1036.112212 0.8914569255E-02 after 688 steps, step: 0.56899E-02 mylbfgs> Energy and RMS force= -1036.112244 0.2218601403E-02 after 689 steps, step: 0.18878E-02 mylbfgs> Energy and RMS force= -1036.112251 0.1891362051E-02 after 690 steps, step: 0.12037E-02 mylbfgs> Energy and RMS force= -1036.112265 0.2749659573E-02 after 691 steps, step: 0.27777E-02 mylbfgs> Energy and RMS force= -1036.112282 0.4108386524E-02 after 692 steps, step: 0.48764E-02 mylbfgs> Energy and RMS force= -1036.112300 0.3660528970E-02 after 693 steps, step: 0.64892E-02 mylbfgs> Energy and RMS force= -1036.112315 0.2353022936E-02 after 694 steps, step: 0.21459E-02 mylbfgs> Energy and RMS force= -1036.112331 0.2856785353E-02 after 695 steps, step: 0.30675E-02 mylbfgs> Energy and RMS force= -1036.112343 0.3240645111E-02 after 696 steps, step: 0.15750E-02 mylbfgs> Energy and RMS force= -1036.112361 0.3062182742E-02 after 697 steps, step: 0.35454E-02 mylbfgs> Energy and RMS force= -1036.112371 0.4623674741E-02 after 698 steps, step: 0.44816E-02 mylbfgs> Energy and RMS force= -1036.112382 0.2414275060E-02 after 699 steps, step: 0.51241E-03 mylbfgs> Energy and RMS force= -1036.112392 0.2247078337E-02 after 700 steps, step: 0.82777E-03 mylbfgs> Energy and RMS force= -1036.112403 0.2538216494E-02 after 701 steps, step: 0.19516E-02 mylbfgs> Energy and RMS force= -1036.112418 0.3899647680E-02 after 702 steps, step: 0.37576E-02 mylbfgs> Energy and RMS force= -1036.112430 0.2930539146E-02 after 703 steps, step: 0.42610E-02 mylbfgs> Energy and RMS force= -1036.112439 0.1757155352E-02 after 704 steps, step: 0.84919E-03 mylbfgs> Energy and RMS force= -1036.112447 0.2064639286E-02 after 705 steps, step: 0.96310E-03 mylbfgs> Energy and RMS force= -1036.112455 0.2763501580E-02 after 706 steps, step: 0.16601E-02 mylbfgs> Energy and RMS force= -1036.112468 0.2459637428E-02 after 707 steps, step: 0.37626E-02 mylbfgs> Energy and RMS force= -1036.112479 0.3869062821E-02 after 708 steps, step: 0.31110E-02 mylbfgs> Energy and RMS force= -1036.112491 0.2392306521E-02 after 709 steps, step: 0.24557E-02 mylbfgs> Energy and RMS force= -1036.112503 0.2358523236E-02 after 710 steps, step: 0.25180E-02 mylbfgs> Energy and RMS force= -1036.112516 0.3031038243E-02 after 711 steps, step: 0.23671E-02 mylbfgs> Energy and RMS force= -1036.112527 0.3700991738E-02 after 712 steps, step: 0.39829E-02 mylbfgs> Energy and RMS force= -1036.112538 0.2069208319E-02 after 713 steps, step: 0.72364E-03 mylbfgs> Energy and RMS force= -1036.112546 0.2078625655E-02 after 714 steps, step: 0.59242E-03 mylbfgs> Energy and RMS force= -1036.112555 0.2640984019E-02 after 715 steps, step: 0.13262E-02 mylbfgs> Energy and RMS force= -1036.112567 0.4763426978E-02 after 716 steps, step: 0.44885E-02 mylbfgs> Energy and RMS force= -1036.112581 0.2452387111E-02 after 717 steps, step: 0.18699E-02 mylbfgs> Energy and RMS force= -1036.112592 0.2266909531E-02 after 718 steps, step: 0.23720E-02 mylbfgs> Energy and RMS force= -1036.112604 0.2667464404E-02 after 719 steps, step: 0.27011E-02 mylbfgs> Energy and RMS force= -1036.112613 0.5440956669E-02 after 720 steps, step: 0.41701E-02 mylbfgs> Energy and RMS force= -1036.112627 0.2316887044E-02 after 721 steps, step: 0.15723E-02 mylbfgs> Energy and RMS force= -1036.112635 0.1783613532E-02 after 722 steps, step: 0.57298E-03 mylbfgs> Energy and RMS force= -1036.112642 0.2097221336E-02 after 723 steps, step: 0.96850E-03 mylbfgs> Energy and RMS force= -1036.112653 0.2874409062E-02 after 724 steps, step: 0.23113E-02 mylbfgs> Energy and RMS force= -1036.112662 0.3235488329E-02 after 725 steps, step: 0.39837E-02 mylbfgs> Energy and RMS force= -1036.112671 0.1798721853E-02 after 726 steps, step: 0.15388E-02 mylbfgs> Energy and RMS force= -1036.112680 0.2173280206E-02 after 727 steps, step: 0.18985E-02 mylbfgs> Energy and RMS force= -1036.112688 0.2690054959E-02 after 728 steps, step: 0.19903E-02 mylbfgs> Energy and RMS force= -1036.112697 0.5738821709E-02 after 729 steps, step: 0.57063E-02 mylbfgs> Energy and RMS force= -1036.112713 0.2110582514E-02 after 730 steps, step: 0.93050E-03 mylbfgs> Energy and RMS force= -1036.112719 0.1788364653E-02 after 731 steps, step: 0.66913E-03 mylbfgs> Energy and RMS force= -1036.112727 0.2245557676E-02 after 732 steps, step: 0.15016E-02 mylbfgs> Energy and RMS force= -1036.112738 0.3479309197E-02 after 733 steps, step: 0.31103E-02 mylbfgs> Energy and RMS force= -1036.112752 0.2877845843E-02 after 734 steps, step: 0.49545E-02 mylbfgs> Energy and RMS force= -1036.112765 0.2155933678E-02 after 735 steps, step: 0.31296E-02 mylbfgs> Energy and RMS force= -1036.112778 0.3088687795E-02 after 736 steps, step: 0.41113E-02 mylbfgs> Energy and RMS force= -1036.112787 0.3009158940E-02 after 737 steps, step: 0.14420E-02 mylbfgs> Energy and RMS force= -1036.112796 0.2441983243E-02 after 738 steps, step: 0.88594E-03 mylbfgs> Energy and RMS force= -1036.112808 0.3256707045E-02 after 739 steps, step: 0.27763E-02 mylbfgs> Energy and RMS force= -1036.112816 0.2785160521E-02 after 740 steps, step: 0.20302E-02 mylbfgs> Energy and RMS force= -1036.112821 0.2218125879E-02 after 741 steps, step: 0.77473E-03 mylbfgs> Energy and RMS force= -1036.112837 0.1999215386E-02 after 742 steps, step: 0.40802E-02 mylbfgs> Energy and RMS force= -1036.112842 0.3774726390E-02 after 743 steps, step: 0.24642E-02 mylbfgs> Energy and RMS force= -1036.112849 0.2267018382E-02 after 744 steps, step: 0.65172E-03 mylbfgs> Energy and RMS force= -1036.112859 0.1631439113E-02 after 745 steps, step: 0.16338E-02 mylbfgs> Energy and RMS force= -1036.112865 0.1788659927E-02 after 746 steps, step: 0.12716E-02 mylbfgs> Energy and RMS force= -1036.112873 0.4066749888E-02 after 747 steps, step: 0.31252E-02 mylbfgs> Energy and RMS force= -1036.112883 0.1631851736E-02 after 748 steps, step: 0.20472E-02 mylbfgs> Energy and RMS force= -1036.112887 0.1420484958E-02 after 749 steps, step: 0.23439E-03 mylbfgs> Energy and RMS force= -1036.112896 0.2246595718E-02 after 750 steps, step: 0.11061E-02 mylbfgs> Energy and RMS force= -1036.112901 0.4220268140E-02 after 751 steps, step: 0.22694E-02 mylbfgs> Energy and RMS force= -1036.112909 0.2091320223E-02 after 752 steps, step: 0.78170E-03 mylbfgs> Energy and RMS force= -1036.112918 0.1695979973E-02 after 753 steps, step: 0.20450E-02 mylbfgs> Energy and RMS force= -1036.112924 0.1951735890E-02 after 754 steps, step: 0.19166E-02 mylbfgs> Energy and RMS force= -1036.112936 0.2216101515E-02 after 755 steps, step: 0.36001E-02 mylbfgs> Energy and RMS force= -1036.112915 0.9488732717E-02 after 756 steps, step: 0.57780E-02 mylbfgs> Energy and RMS force= -1036.112946 0.1454587408E-02 after 757 steps, step: 0.26724E-02 mylbfgs> Energy and RMS force= -1036.112948 0.1239424912E-02 after 758 steps, step: 0.19589E-03 mylbfgs> Energy and RMS force= -1036.112956 0.1713328999E-02 after 759 steps, step: 0.90698E-03 mylbfgs> Energy and RMS force= -1036.112963 0.2334532084E-02 after 760 steps, step: 0.17864E-02 mylbfgs> Energy and RMS force= -1036.112970 0.2414893559E-02 after 761 steps, step: 0.40892E-02 mylbfgs> Energy and RMS force= -1036.112976 0.1397240485E-02 after 762 steps, step: 0.11469E-02 mylbfgs> Energy and RMS force= -1036.112981 0.1799291116E-02 after 763 steps, step: 0.10200E-02 mylbfgs> Energy and RMS force= -1036.112987 0.2108769879E-02 after 764 steps, step: 0.13657E-02 mylbfgs> Energy and RMS force= -1036.112989 0.4826627112E-02 after 765 steps, step: 0.30570E-02 mylbfgs> Energy and RMS force= -1036.112999 0.1481893879E-02 after 766 steps, step: 0.78354E-03 mylbfgs> Energy and RMS force= -1036.113002 0.1309153045E-02 after 767 steps, step: 0.23430E-03 mylbfgs> Energy and RMS force= -1036.113007 0.1816568413E-02 after 768 steps, step: 0.84635E-03 mylbfgs> Energy and RMS force= -1036.113015 0.2462925805E-02 after 769 steps, step: 0.20105E-02 mylbfgs> Energy and RMS force= -1036.113022 0.3551721869E-02 after 770 steps, step: 0.44253E-02 mylbfgs> Energy and RMS force= -1036.113031 0.1649015923E-02 after 771 steps, step: 0.98070E-03 mylbfgs> Energy and RMS force= -1036.113037 0.1778549904E-02 after 772 steps, step: 0.14163E-02 mylbfgs> Energy and RMS force= -1036.113043 0.2032310901E-02 after 773 steps, step: 0.12189E-02 mylbfgs> Energy and RMS force= -1036.113049 0.4860962138E-02 after 774 steps, step: 0.37740E-02 mylbfgs> Energy and RMS force= -1036.113060 0.1945294092E-02 after 775 steps, step: 0.17768E-02 mylbfgs> Energy and RMS force= -1036.113067 0.1607437068E-02 after 776 steps, step: 0.91871E-03 mylbfgs> Energy and RMS force= -1036.113073 0.1903031752E-02 after 777 steps, step: 0.20303E-02 mylbfgs> Energy and RMS force= -1036.113081 0.2507920794E-02 after 778 steps, step: 0.25519E-02 mylbfgs> Energy and RMS force= -1036.113089 0.2145441403E-02 after 779 steps, step: 0.41853E-02 mylbfgs> Energy and RMS force= -1036.113095 0.1518314159E-02 after 780 steps, step: 0.92461E-03 mylbfgs> Energy and RMS force= -1036.113102 0.1985904528E-02 after 781 steps, step: 0.13274E-02 mylbfgs> Energy and RMS force= -1036.113108 0.2897992937E-02 after 782 steps, step: 0.15954E-02 mylbfgs> Energy and RMS force= -1036.113115 0.1807567781E-02 after 783 steps, step: 0.18495E-02 mylbfgs> Energy and RMS force= -1036.113123 0.1778906527E-02 after 784 steps, step: 0.23788E-02 mylbfgs> Energy and RMS force= -1036.113129 0.2291766706E-02 after 785 steps, step: 0.18384E-02 mylbfgs> Energy and RMS force= -1036.113136 0.2164766144E-02 after 786 steps, step: 0.20867E-02 mylbfgs> Energy and RMS force= -1036.113145 0.3914222076E-02 after 787 steps, step: 0.38625E-02 mylbfgs> Energy and RMS force= -1036.113155 0.1942133959E-02 after 788 steps, step: 0.11810E-02 mylbfgs> Energy and RMS force= -1036.113160 0.1965734263E-02 after 789 steps, step: 0.12331E-02 mylbfgs> Energy and RMS force= -1036.113171 0.2601742649E-02 after 790 steps, step: 0.23142E-02 mylbfgs> Energy and RMS force= -1036.113173 0.5606581166E-02 after 791 steps, step: 0.40634E-02 mylbfgs> Energy and RMS force= -1036.113185 0.1988804850E-02 after 792 steps, step: 0.12025E-02 mylbfgs> Energy and RMS force= -1036.113190 0.1583696540E-02 after 793 steps, step: 0.11786E-02 mylbfgs> Energy and RMS force= -1036.113198 0.2278152648E-02 after 794 steps, step: 0.28763E-02 mylbfgs> Energy and RMS force= -1036.113210 0.2501080321E-02 after 795 steps, step: 0.37788E-02 mylbfgs> Energy and RMS force= -1036.113209 0.7997076100E-02 after 796 steps, step: 0.74863E-02 mylbfgs> Energy and RMS force= -1036.113231 0.1948687926E-02 after 797 steps, step: 0.13589E-02 mylbfgs> Energy and RMS force= -1036.113235 0.1244323817E-02 after 798 steps, step: 0.64721E-03 mylbfgs> Energy and RMS force= -1036.113242 0.1747967678E-02 after 799 steps, step: 0.11437E-02 mylbfgs> Energy and RMS force= -1036.113250 0.2127687634E-02 after 800 steps, step: 0.19415E-02 mylbfgs> Energy and RMS force= -1036.113249 0.5996995557E-02 after 801 steps, step: 0.60558E-02 mylbfgs> Energy and RMS force= -1036.113265 0.1436144312E-02 after 802 steps, step: 0.66707E-03 mylbfgs> Energy and RMS force= -1036.113268 0.1291173424E-02 after 803 steps, step: 0.42970E-03 mylbfgs> Energy and RMS force= -1036.113274 0.1686801158E-02 after 804 steps, step: 0.14420E-02 mylbfgs> Energy and RMS force= -1036.113280 0.3592473300E-02 after 805 steps, step: 0.23326E-02 mylbfgs> Energy and RMS force= -1036.113288 0.1812222307E-02 after 806 steps, step: 0.19998E-02 mylbfgs> Energy and RMS force= -1036.113294 0.1353634765E-02 after 807 steps, step: 0.21837E-02 mylbfgs> Energy and RMS force= -1036.113300 0.1670451463E-02 after 808 steps, step: 0.18662E-02 mylbfgs> Energy and RMS force= -1036.113304 0.3351358201E-02 after 809 steps, step: 0.33933E-02 mylbfgs> Energy and RMS force= -1036.113311 0.1795743411E-02 after 810 steps, step: 0.13635E-02 mylbfgs> Energy and RMS force= -1036.113318 0.1612877665E-02 after 811 steps, step: 0.15006E-02 mylbfgs> Energy and RMS force= -1036.113323 0.1876371510E-02 after 812 steps, step: 0.19200E-02 mylbfgs> Energy and RMS force= -1036.113332 0.3538849802E-02 after 813 steps, step: 0.36282E-02 mylbfgs> Energy and RMS force= -1036.113342 0.1858022363E-02 after 814 steps, step: 0.32743E-02 mylbfgs> Energy and RMS force= -1036.113348 0.1509026339E-02 after 815 steps, step: 0.13698E-02 mylbfgs> Energy and RMS force= -1036.113357 0.2386605923E-02 after 816 steps, step: 0.21190E-02 mylbfgs> Energy and RMS force= -1036.113362 0.3096366128E-02 after 817 steps, step: 0.24520E-02 mylbfgs> Energy and RMS force= -1036.113367 0.1697493604E-02 after 818 steps, step: 0.81656E-03 mylbfgs> Energy and RMS force= -1036.113373 0.1367367599E-02 after 819 steps, step: 0.18161E-02 mylbfgs> Energy and RMS force= -1036.113377 0.1529712363E-02 after 820 steps, step: 0.13402E-02 mylbfgs> Energy and RMS force= -1036.113382 0.4504068440E-02 after 821 steps, step: 0.41871E-02 mylbfgs> Energy and RMS force= -1036.113392 0.1552298977E-02 after 822 steps, step: 0.17367E-02 mylbfgs> Energy and RMS force= -1036.113396 0.1268445383E-02 after 823 steps, step: 0.30111E-03 mylbfgs> Energy and RMS force= -1036.113402 0.1548199881E-02 after 824 steps, step: 0.89500E-03 mylbfgs> Energy and RMS force= -1036.113406 0.3523075008E-02 after 825 steps, step: 0.24496E-02 mylbfgs> Energy and RMS force= -1036.113413 0.1768547007E-02 after 826 steps, step: 0.14525E-02 mylbfgs> Energy and RMS force= -1036.113419 0.1306892863E-02 after 827 steps, step: 0.22590E-02 mylbfgs> Energy and RMS force= -1036.113424 0.1606639758E-02 after 828 steps, step: 0.20304E-02 mylbfgs> Energy and RMS force= -1036.113430 0.3176730181E-02 after 829 steps, step: 0.35932E-02 mylbfgs> Energy and RMS force= -1036.113439 0.1789362472E-02 after 830 steps, step: 0.23755E-02 mylbfgs> Energy and RMS force= -1036.113445 0.1425313234E-02 after 831 steps, step: 0.11124E-02 mylbfgs> Energy and RMS force= -1036.113452 0.2157726960E-02 after 832 steps, step: 0.17121E-02 mylbfgs> Energy and RMS force= -1036.113457 0.2646632840E-02 after 833 steps, step: 0.20530E-02 mylbfgs> Energy and RMS force= -1036.113462 0.1701482131E-02 after 834 steps, step: 0.93344E-03 mylbfgs> Energy and RMS force= -1036.113470 0.1542294447E-02 after 835 steps, step: 0.29847E-02 mylbfgs> Energy and RMS force= -1036.113475 0.1837826050E-02 after 836 steps, step: 0.17626E-02 mylbfgs> Energy and RMS force= -1036.113483 0.1738564851E-02 after 837 steps, step: 0.41747E-02 mylbfgs> Energy and RMS force= -1036.113488 0.3646254970E-02 after 838 steps, step: 0.33725E-02 mylbfgs> Energy and RMS force= -1036.113495 0.1817200347E-02 after 839 steps, step: 0.65967E-03 mylbfgs> Energy and RMS force= -1036.113501 0.1457286553E-02 after 840 steps, step: 0.71494E-03 mylbfgs> Energy and RMS force= -1036.113507 0.1664414724E-02 after 841 steps, step: 0.14440E-02 mylbfgs> Energy and RMS force= -1036.113512 0.3981000424E-02 after 842 steps, step: 0.34436E-02 mylbfgs> Energy and RMS force= -1036.113520 0.1502691557E-02 after 843 steps, step: 0.23500E-02 mylbfgs> Energy and RMS force= -1036.113523 0.1186226288E-02 after 844 steps, step: 0.12638E-02 mylbfgs> Energy and RMS force= -1036.113528 0.1532076389E-02 after 845 steps, step: 0.18473E-02 mylbfgs> Energy and RMS force= -1036.113534 0.2562488912E-02 after 846 steps, step: 0.23866E-02 mylbfgs> Energy and RMS force= -1036.113540 0.1608884575E-02 after 847 steps, step: 0.21185E-02 mylbfgs> Energy and RMS force= -1036.113546 0.1392055555E-02 after 848 steps, step: 0.12406E-02 mylbfgs> Energy and RMS force= -1036.113553 0.2347649584E-02 after 849 steps, step: 0.22845E-02 mylbfgs> Energy and RMS force= -1036.113560 0.2313375590E-02 after 850 steps, step: 0.20269E-02 mylbfgs> Energy and RMS force= -1036.113567 0.1959449135E-02 after 851 steps, step: 0.21073E-02 mylbfgs> Energy and RMS force= -1036.113575 0.3297137459E-02 after 852 steps, step: 0.45906E-02 mylbfgs> Energy and RMS force= -1036.113582 0.1980528314E-02 after 853 steps, step: 0.14955E-02 mylbfgs> Energy and RMS force= -1036.113587 0.1873282278E-02 after 854 steps, step: 0.17727E-02 mylbfgs> Energy and RMS force= -1036.113599 0.2370461598E-02 after 855 steps, step: 0.51507E-02 mylbfgs> Energy and RMS force= -1036.113601 0.4994438473E-02 after 856 steps, step: 0.46804E-02 mylbfgs> Energy and RMS force= -1036.113610 0.2011856873E-02 after 857 steps, step: 0.73571E-03 mylbfgs> Energy and RMS force= -1036.113616 0.1370969247E-02 after 858 steps, step: 0.10464E-02 mylbfgs> Energy and RMS force= -1036.113622 0.1842427005E-02 after 859 steps, step: 0.26148E-02 mylbfgs> Energy and RMS force= -1036.113630 0.1939463318E-02 after 860 steps, step: 0.29094E-02 mylbfgs> Energy and RMS force= -1036.113636 0.5817466246E-02 after 861 steps, step: 0.74323E-02 mylbfgs> Energy and RMS force= -1036.113650 0.1649346890E-02 after 862 steps, step: 0.19569E-02 mylbfgs> Energy and RMS force= -1036.113655 0.1228729789E-02 after 863 steps, step: 0.35728E-03 mylbfgs> Energy and RMS force= -1036.113661 0.1585316421E-02 after 864 steps, step: 0.16702E-02 mylbfgs> Energy and RMS force= -1036.113669 0.3238024865E-02 after 865 steps, step: 0.29160E-02 mylbfgs> Energy and RMS force= -1036.113681 0.1988898652E-02 after 866 steps, step: 0.42862E-02 mylbfgs> Energy and RMS force= -1036.113691 0.1481729407E-02 after 867 steps, step: 0.39631E-02 mylbfgs> Energy and RMS force= -1036.113696 0.3639803644E-02 after 868 steps, step: 0.42757E-02 mylbfgs> Energy and RMS force= -1036.113704 0.1721149960E-02 after 869 steps, step: 0.11649E-02 mylbfgs> Energy and RMS force= -1036.113709 0.1484245983E-02 after 870 steps, step: 0.49087E-03 mylbfgs> Energy and RMS force= -1036.113716 0.1720520066E-02 after 871 steps, step: 0.18051E-02 mylbfgs> Energy and RMS force= -1036.113720 0.3463142343E-02 after 872 steps, step: 0.30431E-02 mylbfgs> Energy and RMS force= -1036.113726 0.1670375283E-02 after 873 steps, step: 0.11235E-02 mylbfgs> Energy and RMS force= -1036.113731 0.1229372126E-02 after 874 steps, step: 0.18147E-02 mylbfgs> Energy and RMS force= -1036.113735 0.1523276958E-02 after 875 steps, step: 0.17120E-02 mylbfgs> Energy and RMS force= -1036.113741 0.2302567904E-02 after 876 steps, step: 0.24993E-02 mylbfgs> Energy and RMS force= -1036.113748 0.2409911872E-02 after 877 steps, step: 0.39617E-02 mylbfgs> Energy and RMS force= -1036.113753 0.1245157506E-02 after 878 steps, step: 0.75318E-03 mylbfgs> Energy and RMS force= -1036.113758 0.1500285369E-02 after 879 steps, step: 0.72259E-03 mylbfgs> Energy and RMS force= -1036.113763 0.1857580911E-02 after 880 steps, step: 0.11658E-02 mylbfgs> Energy and RMS force= -1036.113770 0.3349188833E-02 after 881 steps, step: 0.43921E-02 mylbfgs> Energy and RMS force= -1036.113778 0.1644171910E-02 after 882 steps, step: 0.28119E-02 mylbfgs> Energy and RMS force= -1036.113783 0.1572283352E-02 after 883 steps, step: 0.21034E-02 mylbfgs> Energy and RMS force= -1036.113789 0.1872455953E-02 after 884 steps, step: 0.33265E-02 mylbfgs> Energy and RMS force= -1036.113793 0.3973693545E-02 after 885 steps, step: 0.53189E-02 mylbfgs> Energy and RMS force= -1036.113800 0.1575314396E-02 after 886 steps, step: 0.52636E-03 mylbfgs> Energy and RMS force= -1036.113804 0.1266946492E-02 after 887 steps, step: 0.38104E-03 mylbfgs> Energy and RMS force= -1036.113808 0.1560428608E-02 after 888 steps, step: 0.93682E-03 mylbfgs> Energy and RMS force= -1036.113815 0.1945275769E-02 after 889 steps, step: 0.27673E-02 mylbfgs> Energy and RMS force= -1036.113814 0.4984359468E-02 after 890 steps, step: 0.61653E-02 mylbfgs> Energy and RMS force= -1036.113825 0.1224405365E-02 after 891 steps, step: 0.16005E-02 mylbfgs> Energy and RMS force= -1036.113827 0.1076381713E-02 after 892 steps, step: 0.26022E-03 mylbfgs> Energy and RMS force= -1036.113831 0.1435464476E-02 after 893 steps, step: 0.11250E-02 mylbfgs> Energy and RMS force= -1036.113837 0.2084590486E-02 after 894 steps, step: 0.20095E-02 mylbfgs> Energy and RMS force= -1036.113842 0.2470445063E-02 after 895 steps, step: 0.40904E-02 mylbfgs> Energy and RMS force= -1036.113847 0.1225359355E-02 after 896 steps, step: 0.64023E-03 mylbfgs> Energy and RMS force= -1036.113851 0.1388471642E-02 after 897 steps, step: 0.12309E-02 mylbfgs> Energy and RMS force= -1036.113855 0.1661415091E-02 after 898 steps, step: 0.12815E-02 mylbfgs> Energy and RMS force= -1036.113860 0.3835934837E-02 after 899 steps, step: 0.42295E-02 mylbfgs> Energy and RMS force= -1036.113868 0.1587966415E-02 after 900 steps, step: 0.26107E-02 mylbfgs> Energy and RMS force= -1036.113873 0.1426383665E-02 after 901 steps, step: 0.10768E-02 mylbfgs> Energy and RMS force= -1036.113878 0.1657418166E-02 after 902 steps, step: 0.20351E-02 mylbfgs> Energy and RMS force= -1036.113884 0.2804560091E-02 after 903 steps, step: 0.28304E-02 mylbfgs> Energy and RMS force= -1036.113890 0.1409585983E-02 after 904 steps, step: 0.19736E-02 mylbfgs> Energy and RMS force= -1036.113894 0.1255711465E-02 after 905 steps, step: 0.17847E-02 mylbfgs> Energy and RMS force= -1036.113899 0.1887561456E-02 after 906 steps, step: 0.19377E-02 mylbfgs> Energy and RMS force= -1036.113903 0.2688122186E-02 after 907 steps, step: 0.22090E-02 mylbfgs> Energy and RMS force= -1036.113908 0.1478487797E-02 after 908 steps, step: 0.17522E-02 mylbfgs> Energy and RMS force= -1036.113912 0.1300587218E-02 after 909 steps, step: 0.16187E-02 mylbfgs> Energy and RMS force= -1036.113915 0.1530550991E-02 after 910 steps, step: 0.13039E-02 mylbfgs> Energy and RMS force= -1036.113920 0.2826659367E-02 after 911 steps, step: 0.35031E-02 mylbfgs> Energy and RMS force= -1036.113926 0.1524824760E-02 after 912 steps, step: 0.18771E-02 mylbfgs> Energy and RMS force= -1036.113929 0.1203527086E-02 after 913 steps, step: 0.54030E-03 mylbfgs> Energy and RMS force= -1036.113934 0.1734465599E-02 after 914 steps, step: 0.98420E-03 mylbfgs> Energy and RMS force= -1036.113939 0.2350831834E-02 after 915 steps, step: 0.17613E-02 mylbfgs> Energy and RMS force= -1036.113945 0.1806067983E-02 after 916 steps, step: 0.30857E-02 mylbfgs> Energy and RMS force= -1036.113952 0.2523227733E-02 after 917 steps, step: 0.39893E-02 mylbfgs> Energy and RMS force= -1036.113957 0.1729898595E-02 after 918 steps, step: 0.27202E-02 mylbfgs> Energy and RMS force= -1036.113960 0.1503309389E-02 after 919 steps, step: 0.11269E-02 mylbfgs> Energy and RMS force= -1036.113967 0.2234805228E-02 after 920 steps, step: 0.14328E-02 mylbfgs> Energy and RMS force= -1036.113971 0.2277963408E-02 after 921 steps, step: 0.21637E-02 mylbfgs> Energy and RMS force= -1036.113974 0.1438785096E-02 after 922 steps, step: 0.18516E-02 mylbfgs> Energy and RMS force= -1036.113980 0.1280788096E-02 after 923 steps, step: 0.24092E-02 mylbfgs> Energy and RMS force= -1036.113984 0.1514330391E-02 after 924 steps, step: 0.22739E-02 mylbfgs> Energy and RMS force= -1036.113986 0.4208045097E-02 after 925 steps, step: 0.53222E-02 mylbfgs> Energy and RMS force= -1036.113994 0.1343522290E-02 after 926 steps, step: 0.11892E-02 mylbfgs> Energy and RMS force= -1036.113997 0.1137057922E-02 after 927 steps, step: 0.14334E-03 mylbfgs> Energy and RMS force= -1036.114001 0.1459683903E-02 after 928 steps, step: 0.11356E-02 mylbfgs> Energy and RMS force= -1036.114007 0.2200071451E-02 after 929 steps, step: 0.26308E-02 mylbfgs> Energy and RMS force= -1036.114014 0.1783235424E-02 after 930 steps, step: 0.48545E-02 mylbfgs> Energy and RMS force= -1036.114019 0.1367769713E-02 after 931 steps, step: 0.19194E-02 mylbfgs> Energy and RMS force= -1036.114025 0.1782854740E-02 after 932 steps, step: 0.30364E-02 mylbfgs> Energy and RMS force= -1036.114029 0.2083794802E-02 after 933 steps, step: 0.19933E-02 mylbfgs> Energy and RMS force= -1036.114034 0.1572856832E-02 after 934 steps, step: 0.13360E-02 mylbfgs> Energy and RMS force= -1036.114041 0.2160238938E-02 after 935 steps, step: 0.34324E-02 mylbfgs> Energy and RMS force= -1036.114044 0.1932685017E-02 after 936 steps, step: 0.16866E-02 mylbfgs> Energy and RMS force= -1036.114047 0.1443576177E-02 after 937 steps, step: 0.46109E-03 mylbfgs> Energy and RMS force= -1036.114054 0.1422158756E-02 after 938 steps, step: 0.27879E-02 mylbfgs> Energy and RMS force= -1036.114057 0.1875180403E-02 after 939 steps, step: 0.14839E-02 mylbfgs> Energy and RMS force= -1036.114060 0.1599075539E-02 after 940 steps, step: 0.14791E-02 mylbfgs> Energy and RMS force= -1036.114065 0.2683149972E-02 after 941 steps, step: 0.38047E-02 mylbfgs> Energy and RMS force= -1036.114070 0.1490434042E-02 after 942 steps, step: 0.10404E-02 mylbfgs> Energy and RMS force= -1036.114072 0.1257129133E-02 after 943 steps, step: 0.31281E-03 mylbfgs> Energy and RMS force= -1036.114078 0.1407685777E-02 after 944 steps, step: 0.12999E-02 mylbfgs> Energy and RMS force= -1036.114078 0.3790927804E-02 after 945 steps, step: 0.30435E-02 mylbfgs> Energy and RMS force= -1036.114084 0.1375483469E-02 after 946 steps, step: 0.88906E-03 mylbfgs> Energy and RMS force= -1036.114086 0.9124388700E-03 after 947 steps, step: 0.88994E-03 mylbfgs> Energy and RMS force= -1036.114090 0.1304613533E-02 after 948 steps, step: 0.20135E-02 mylbfgs> Energy and RMS force= -1036.114094 0.1487183542E-02 after 949 steps, step: 0.18891E-02 mylbfgs> Energy and RMS force= -1036.114100 0.3891437264E-02 after 950 steps, step: 0.48042E-02 mylbfgs> Energy and RMS force= -1036.114108 0.1277450206E-02 after 951 steps, step: 0.27023E-02 mylbfgs> Energy and RMS force= -1036.114111 0.9652711665E-03 after 952 steps, step: 0.75538E-03 mylbfgs> Energy and RMS force= -1036.114115 0.1225809784E-02 after 953 steps, step: 0.13770E-02 mylbfgs> Energy and RMS force= -1036.114116 0.3164540798E-02 after 954 steps, step: 0.25554E-02 mylbfgs> Energy and RMS force= -1036.114121 0.1260437731E-02 after 955 steps, step: 0.87342E-03 mylbfgs> Energy and RMS force= -1036.114123 0.8766764439E-03 after 956 steps, step: 0.13831E-02 mylbfgs> Energy and RMS force= -1036.114126 0.1106669951E-02 after 957 steps, step: 0.16505E-02 mylbfgs> Energy and RMS force= -1036.114130 0.1280720561E-02 after 958 steps, step: 0.20041E-02 mylbfgs> Energy and RMS force= -1036.114128 0.5443901230E-02 after 959 steps, step: 0.47969E-02 mylbfgs> Energy and RMS force= -1036.114139 0.1287484980E-02 after 960 steps, step: 0.54235E-03 mylbfgs> Energy and RMS force= -1036.114142 0.9483816605E-03 after 961 steps, step: 0.66479E-03 mylbfgs> Energy and RMS force= -1036.114146 0.1246789264E-02 after 962 steps, step: 0.15362E-02 mylbfgs> Energy and RMS force= -1036.114152 0.1566269227E-02 after 963 steps, step: 0.24829E-02 mylbfgs> Energy and RMS force= -1036.114151 0.4480184376E-02 after 964 steps, step: 0.67542E-02 mylbfgs> Energy and RMS force= -1036.114160 0.1054918191E-02 after 965 steps, step: 0.12457E-02 mylbfgs> Energy and RMS force= -1036.114162 0.9357321801E-03 after 966 steps, step: 0.45956E-03 mylbfgs> Energy and RMS force= -1036.114166 0.1231635025E-02 after 967 steps, step: 0.13804E-02 mylbfgs> Energy and RMS force= -1036.114169 0.2803014062E-02 after 968 steps, step: 0.21129E-02 mylbfgs> Energy and RMS force= -1036.114173 0.1345959445E-02 after 969 steps, step: 0.15069E-02 mylbfgs> Energy and RMS force= -1036.114177 0.1043197653E-02 after 970 steps, step: 0.14273E-02 mylbfgs> Energy and RMS force= -1036.114180 0.1266758830E-02 after 971 steps, step: 0.13808E-02 mylbfgs> Energy and RMS force= -1036.114184 0.2203797927E-02 after 972 steps, step: 0.26882E-02 mylbfgs> Energy and RMS force= -1036.114188 0.1335968497E-02 after 973 steps, step: 0.21398E-02 mylbfgs> Energy and RMS force= -1036.114191 0.9681925958E-03 after 974 steps, step: 0.65979E-03 mylbfgs> Energy and RMS force= -1036.114194 0.1338307664E-02 after 975 steps, step: 0.10516E-02 mylbfgs> Energy and RMS force= -1036.114197 0.1888592578E-02 after 976 steps, step: 0.11274E-02 mylbfgs> Energy and RMS force= -1036.114200 0.1344507663E-02 after 977 steps, step: 0.10902E-02 mylbfgs> Energy and RMS force= -1036.114204 0.1153413247E-02 after 978 steps, step: 0.28762E-02 mylbfgs> Energy and RMS force= -1036.114206 0.1587077849E-02 after 979 steps, step: 0.13459E-02 mylbfgs> Energy and RMS force= -1036.114209 0.1438570772E-02 after 980 steps, step: 0.14551E-02 mylbfgs> Energy and RMS force= -1036.114217 0.2106014558E-02 after 981 steps, step: 0.56202E-02 mylbfgs> Energy and RMS force= -1036.114219 0.2764688855E-02 after 982 steps, step: 0.30912E-02 mylbfgs> Energy and RMS force= -1036.114223 0.1233506555E-02 after 983 steps, step: 0.89815E-03 mylbfgs> Energy and RMS force= -1036.114226 0.1047778837E-02 after 984 steps, step: 0.55942E-03 mylbfgs> Energy and RMS force= -1036.114231 0.1348823921E-02 after 985 steps, step: 0.14744E-02 mylbfgs> Energy and RMS force= -1036.114235 0.2199964778E-02 after 986 steps, step: 0.26738E-02 mylbfgs> Energy and RMS force= -1036.114241 0.1381142709E-02 after 987 steps, step: 0.38648E-02 mylbfgs> Energy and RMS force= -1036.114244 0.1042070215E-02 after 988 steps, step: 0.13404E-02 mylbfgs> Energy and RMS force= -1036.114249 0.1674346166E-02 after 989 steps, step: 0.21874E-02 mylbfgs> Energy and RMS force= -1036.114253 0.1992287506E-02 after 990 steps, step: 0.17912E-02 mylbfgs> Energy and RMS force= -1036.114257 0.1556858626E-02 after 991 steps, step: 0.11512E-02 mylbfgs> Energy and RMS force= -1036.114263 0.2043641019E-02 after 992 steps, step: 0.35234E-02 mylbfgs> Energy and RMS force= -1036.114266 0.2026039426E-02 after 993 steps, step: 0.17295E-02 mylbfgs> Energy and RMS force= -1036.114269 0.1318962134E-02 after 994 steps, step: 0.32655E-03 mylbfgs> Energy and RMS force= -1036.114274 0.1158839018E-02 after 995 steps, step: 0.22634E-02 mylbfgs> Energy and RMS force= -1036.114277 0.1348322316E-02 after 996 steps, step: 0.18195E-02 mylbfgs> Energy and RMS force= -1036.114277 0.4362900849E-02 after 997 steps, step: 0.53200E-02 mylbfgs> Energy and RMS force= -1036.114284 0.1090392370E-02 after 998 steps, step: 0.82290E-03 mylbfgs> Energy and RMS force= -1036.114286 0.8084475716E-03 after 999 steps, step: 0.40061E-03 mylbfgs> Energy and RMS force= -1036.114289 0.1162699926E-02 after 1000 steps, step: 0.16073E-02 mylbfgs> Energy and RMS force= -1036.114293 0.1490207967E-02 after 1001 steps, step: 0.20446E-02 mylbfgs> Energy and RMS force= -1036.114295 0.3299505700E-02 after 1002 steps, step: 0.52077E-02 mylbfgs> Energy and RMS force= -1036.114301 0.1114981490E-02 after 1003 steps, step: 0.96970E-03 mylbfgs> Energy and RMS force= -1036.114303 0.1055412639E-02 after 1004 steps, step: 0.13121E-02 mylbfgs> Energy and RMS force= -1036.114307 0.1267473969E-02 after 1005 steps, step: 0.18874E-02 mylbfgs> Energy and RMS force= -1036.114311 0.2152255873E-02 after 1006 steps, step: 0.28209E-02 mylbfgs> Energy and RMS force= -1036.114315 0.1393894646E-02 after 1007 steps, step: 0.32324E-02 mylbfgs> Energy and RMS force= -1036.114318 0.9596613290E-03 after 1008 steps, step: 0.16482E-02 mylbfgs> Energy and RMS force= -1036.114322 0.1415953802E-02 after 1009 steps, step: 0.22135E-02 mylbfgs> Energy and RMS force= -1036.114324 0.2129750353E-02 after 1010 steps, step: 0.15002E-02 mylbfgs> Energy and RMS force= -1036.114327 0.1472581545E-02 after 1011 steps, step: 0.99957E-03 mylbfgs> Energy and RMS force= -1036.114331 0.1169018367E-02 after 1012 steps, step: 0.25735E-02 mylbfgs> Energy and RMS force= -1036.114334 0.1424955391E-02 after 1013 steps, step: 0.12721E-02 mylbfgs> Energy and RMS force= -1036.114338 0.1355429439E-02 after 1014 steps, step: 0.23343E-02 mylbfgs> Energy and RMS force= -1036.114337 0.4876963022E-02 after 1015 steps, step: 0.37817E-02 mylbfgs> Energy and RMS force= -1036.114343 0.1248513916E-02 after 1016 steps, step: 0.10130E-02 mylbfgs> Energy and RMS force= -1036.114344 0.8974268831E-03 after 1017 steps, step: 0.95418E-03 mylbfgs> Energy and RMS force= -1036.114346 0.1192003063E-02 after 1018 steps, step: 0.20975E-02 mylbfgs> Energy and RMS force= -1036.114348 0.2410648300E-02 after 1019 steps, step: 0.20495E-02 mylbfgs> Energy and RMS force= -1036.114350 0.1343898955E-02 after 1020 steps, step: 0.13225E-02 mylbfgs> Energy and RMS force= -1036.114353 0.9967039920E-03 after 1021 steps, step: 0.17706E-02 mylbfgs> Energy and RMS force= -1036.114354 0.1099625117E-02 after 1022 steps, step: 0.10487E-02 mylbfgs> Energy and RMS force= -1036.114354 0.4151043848E-02 after 1023 steps, step: 0.23076E-02 mylbfgs> Energy and RMS force= -1036.114358 0.1144875054E-02 after 1024 steps, step: 0.55253E-03 mylbfgs> Energy and RMS force= -1036.114359 0.9221184899E-03 after 1025 steps, step: 0.51188E-03 mylbfgs> Energy and RMS force= -1036.114361 0.1190938163E-02 after 1026 steps, step: 0.97655E-03 mylbfgs> Energy and RMS force= -1036.114364 0.1362345790E-02 after 1027 steps, step: 0.15733E-02 mylbfgs> Energy and RMS force= -1036.114361 0.5577095331E-02 after 1028 steps, step: 0.48391E-02 mylbfgs> Energy and RMS force= -1036.114369 0.1022260174E-02 after 1029 steps, step: 0.11867E-02 mylbfgs> Energy and RMS force= -1036.114369 0.8546893558E-03 after 1030 steps, step: 0.34923E-03 mylbfgs> Energy and RMS force= -1036.114371 0.1293971124E-02 after 1031 steps, step: 0.11887E-02 mylbfgs> Energy and RMS force= -1036.114372 0.2812239325E-02 after 1032 steps, step: 0.13779E-02 mylbfgs> Energy and RMS force= -1036.114374 0.1251447000E-02 after 1033 steps, step: 0.26008E-03 mylbfgs> Energy and RMS force= -1036.114376 0.9786383651E-03 after 1034 steps, step: 0.49169E-03 mylbfgs> Energy and RMS force= -1036.114378 0.1216816136E-02 after 1035 steps, step: 0.60730E-03 mylbfgs> Energy and RMS force= -1036.114380 0.1418029565E-02 after 1036 steps, step: 0.13577E-02 mylbfgs> Energy and RMS force= -1036.114374 0.7170733684E-02 after 1037 steps, step: 0.37096E-02 mylbfgs> Energy and RMS force= -1036.114384 0.1155089110E-02 after 1038 steps, step: 0.85136E-03 mylbfgs> Energy and RMS force= -1036.114385 0.8521741400E-03 after 1039 steps, step: 0.33855E-03 mylbfgs> Energy and RMS force= -1036.114387 0.1042463589E-02 after 1040 steps, step: 0.14034E-02 mylbfgs> Energy and RMS force= -1036.114389 0.1259093777E-02 after 1041 steps, step: 0.11765E-02 mylbfgs> Energy and RMS force= -1036.114388 0.4803208843E-02 after 1042 steps, step: 0.31829E-02 mylbfgs> Energy and RMS force= -1036.114394 0.1016090312E-02 after 1043 steps, step: 0.72226E-03 mylbfgs> Energy and RMS force= -1036.114395 0.7812395574E-03 after 1044 steps, step: 0.67962E-03 mylbfgs> Energy and RMS force= -1036.114396 0.1014445542E-02 after 1045 steps, step: 0.11486E-02 mylbfgs> Energy and RMS force= -1036.114397 0.2474640598E-02 after 1046 steps, step: 0.15678E-02 mylbfgs> Energy and RMS force= -1036.114399 0.1286435056E-02 after 1047 steps, step: 0.69090E-03 mylbfgs> Energy and RMS force= -1036.114401 0.8797285845E-03 after 1048 steps, step: 0.12175E-02 mylbfgs> Energy and RMS force= -1036.114402 0.9410101329E-03 after 1049 steps, step: 0.85621E-03 mylbfgs> Energy and RMS force= -1036.114404 0.1565927370E-02 after 1050 steps, step: 0.13257E-02 mylbfgs> Energy and RMS force= -1036.114405 0.1209431122E-02 after 1051 steps, step: 0.13956E-02 mylbfgs> Energy and RMS force= -1036.114407 0.8593904727E-03 after 1052 steps, step: 0.51329E-03 mylbfgs> Energy and RMS force= -1036.114408 0.1194234768E-02 after 1053 steps, step: 0.98993E-03 mylbfgs> Energy and RMS force= -1036.114409 0.1352756062E-02 after 1054 steps, step: 0.65084E-03 mylbfgs> Energy and RMS force= -1036.114410 0.1087180132E-02 after 1055 steps, step: 0.57280E-03 mylbfgs> Energy and RMS force= -1036.114412 0.1288400349E-02 after 1056 steps, step: 0.21970E-02 mylbfgs> Energy and RMS force= -1036.114412 0.2137832083E-02 after 1057 steps, step: 0.14766E-02 mylbfgs> Energy and RMS force= -1036.114413 0.7940920251E-03 after 1058 steps, step: 0.55726E-03 mylbfgs> Energy and RMS force= -1036.114414 0.5770389688E-03 after 1059 steps, step: 0.93124E-04 mylbfgs> Energy and RMS force= -1036.114415 0.8649799270E-03 after 1060 steps, step: 0.45521E-03 mylbfgs> Energy and RMS force= -1036.114416 0.9235192444E-03 after 1061 steps, step: 0.64032E-03 mylbfgs> Energy and RMS force= -1036.114416 0.2938967522E-02 after 1062 steps, step: 0.18574E-02 mylbfgs> Energy and RMS force= -1036.114418 0.7562386467E-03 after 1063 steps, step: 0.37100E-03 mylbfgs> Energy and RMS force= -1036.114419 0.5314193495E-03 after 1064 steps, step: 0.24668E-03 mylbfgs> Energy and RMS force= -1036.114420 0.7164806979E-03 after 1065 steps, step: 0.49193E-03 mylbfgs> Energy and RMS force= -1036.114421 0.1062244165E-02 after 1066 steps, step: 0.67324E-03 mylbfgs> Energy and RMS force= -1036.114422 0.1393417739E-02 after 1067 steps, step: 0.14516E-02 mylbfgs> Energy and RMS force= -1036.114423 0.5913801579E-03 after 1068 steps, step: 0.23284E-03 mylbfgs> Energy and RMS force= -1036.114423 0.6368059168E-03 after 1069 steps, step: 0.17399E-03 mylbfgs> Energy and RMS force= -1036.114424 0.7542994179E-03 after 1070 steps, step: 0.32344E-03 mylbfgs> Energy and RMS force= -1036.114425 0.1869769604E-02 after 1071 steps, step: 0.10179E-02 mylbfgs> Energy and RMS force= -1036.114426 0.7864280112E-03 after 1072 steps, step: 0.57512E-03 mylbfgs> Energy and RMS force= -1036.114426 0.6133249373E-03 after 1073 steps, step: 0.35263E-03 mylbfgs> Energy and RMS force= -1036.114427 0.8270678607E-03 after 1074 steps, step: 0.60414E-03 mylbfgs> Energy and RMS force= -1036.114428 0.1446040174E-02 after 1075 steps, step: 0.72724E-03 mylbfgs> Energy and RMS force= -1036.114428 0.8818624756E-03 after 1076 steps, step: 0.28506E-03 mylbfgs> Energy and RMS force= -1036.114429 0.6988833206E-03 after 1077 steps, step: 0.84157E-03 mylbfgs> Energy and RMS force= -1036.114430 0.7190753641E-03 after 1078 steps, step: 0.54579E-03 mylbfgs> Energy and RMS force= -1036.114431 0.1278968091E-02 after 1079 steps, step: 0.13314E-02 mylbfgs> Energy and RMS force= -1036.114432 0.1360311576E-02 after 1080 steps, step: 0.14596E-02 mylbfgs> Energy and RMS force= -1036.114433 0.5939577257E-03 after 1081 steps, step: 0.40841E-03 mylbfgs> Energy and RMS force= -1036.114433 0.6045251220E-03 after 1082 steps, step: 0.31721E-03 mylbfgs> Energy and RMS force= -1036.114434 0.8829642720E-03 after 1083 steps, step: 0.39425E-03 mylbfgs> Energy and RMS force= -1036.114435 0.1406837590E-02 after 1084 steps, step: 0.73734E-03 mylbfgs> Energy and RMS force= -1036.114436 0.6663839277E-03 after 1085 steps, step: 0.51852E-03 mylbfgs> Energy and RMS force= -1036.114436 0.6439029609E-03 after 1086 steps, step: 0.62992E-03 mylbfgs> Energy and RMS force= -1036.114437 0.7528846835E-03 after 1087 steps, step: 0.48190E-03 mylbfgs> Energy and RMS force= -1036.114438 0.1260611141E-02 after 1088 steps, step: 0.83495E-03 mylbfgs> Energy and RMS force= -1036.114438 0.9860004585E-03 after 1089 steps, step: 0.74555E-03 mylbfgs> Energy and RMS force= -1036.114439 0.5614349193E-03 after 1090 steps, step: 0.31899E-03 mylbfgs> Energy and RMS force= -1036.114440 0.6926254753E-03 after 1091 steps, step: 0.40829E-03 mylbfgs> Energy and RMS force= -1036.114440 0.9917437960E-03 after 1092 steps, step: 0.34005E-03 mylbfgs> Energy and RMS force= -1036.114441 0.8441868881E-03 after 1093 steps, step: 0.70201E-03 mylbfgs> Energy and RMS force= -1036.114442 0.1101189427E-02 after 1094 steps, step: 0.11156E-02 mylbfgs> Energy and RMS force= -1036.114443 0.1076868902E-02 after 1095 steps, step: 0.13485E-02 mylbfgs> Energy and RMS force= -1036.114444 0.7672874438E-03 after 1096 steps, step: 0.19668E-03 mylbfgs> Energy and RMS force= -1036.114445 0.7435497742E-03 after 1097 steps, step: 0.27159E-03 mylbfgs> Energy and RMS force= -1036.114446 0.1192256754E-02 after 1098 steps, step: 0.46393E-03 mylbfgs> Energy and RMS force= -1036.114446 0.7510917273E-03 after 1099 steps, step: 0.62899E-03 mylbfgs> Energy and RMS force= -1036.114447 0.6903561752E-03 after 1100 steps, step: 0.59618E-03 mylbfgs> Energy and RMS force= -1036.114448 0.9643559815E-03 after 1101 steps, step: 0.86249E-03 mylbfgs> Energy and RMS force= -1036.114449 0.8985505084E-03 after 1102 steps, step: 0.60870E-03 mylbfgs> Energy and RMS force= -1036.114450 0.7939761105E-03 after 1103 steps, step: 0.74117E-03 mylbfgs> Energy and RMS force= -1036.114450 0.1098722506E-02 after 1104 steps, step: 0.10736E-02 mylbfgs> Energy and RMS force= -1036.114451 0.9345577139E-03 after 1105 steps, step: 0.53344E-03 mylbfgs> Energy and RMS force= -1036.114452 0.7986832604E-03 after 1106 steps, step: 0.33002E-03 mylbfgs> Energy and RMS force= -1036.114453 0.8898332374E-03 after 1107 steps, step: 0.89580E-03 mylbfgs> Energy and RMS force= -1036.114454 0.1280840923E-02 after 1108 steps, step: 0.81126E-03 mylbfgs> Energy and RMS force= -1036.114455 0.8153322590E-03 after 1109 steps, step: 0.60211E-03 mylbfgs> Energy and RMS force= -1036.114455 0.6083367987E-03 after 1110 steps, step: 0.47843E-03 mylbfgs> Energy and RMS force= -1036.114456 0.7925965426E-03 after 1111 steps, step: 0.40419E-03 mylbfgs> Energy and RMS force= -1036.114457 0.8403418357E-03 after 1112 steps, step: 0.70686E-03 mylbfgs> Energy and RMS force= -1036.114457 0.8036415803E-03 after 1113 steps, step: 0.79537E-03 mylbfgs> Energy and RMS force= -1036.114458 0.6546082022E-03 after 1114 steps, step: 0.55920E-03 mylbfgs> Energy and RMS force= -1036.114458 0.6058232068E-03 after 1115 steps, step: 0.22658E-03 mylbfgs> Energy and RMS force= -1036.114459 0.6531161867E-03 after 1116 steps, step: 0.25758E-03 mylbfgs> Energy and RMS force= -1036.114459 0.1132264498E-02 after 1117 steps, step: 0.60191E-03 mylbfgs> Energy and RMS force= -1036.114460 0.6340129445E-03 after 1118 steps, step: 0.26867E-03 mylbfgs> Energy and RMS force= -1036.114460 0.6512362006E-03 after 1119 steps, step: 0.26896E-03 mylbfgs> Energy and RMS force= -1036.114461 0.7722149938E-03 after 1120 steps, step: 0.43795E-03 mylbfgs> Energy and RMS force= -1036.114461 0.1596230032E-02 after 1121 steps, step: 0.85243E-03 mylbfgs> Energy and RMS force= -1036.114462 0.6434060756E-03 after 1122 steps, step: 0.30905E-03 mylbfgs> Energy and RMS force= -1036.114463 0.5193914900E-03 after 1123 steps, step: 0.29127E-03 mylbfgs> Energy and RMS force= -1036.114463 0.6701524165E-03 after 1124 steps, step: 0.35271E-03 mylbfgs> Energy and RMS force= -1036.114464 0.7724600403E-03 after 1125 steps, step: 0.55595E-03 mylbfgs> Energy and RMS force= -1036.114464 0.1419047886E-02 after 1126 steps, step: 0.88044E-03 mylbfgs> Energy and RMS force= -1036.114465 0.5107808920E-03 after 1127 steps, step: 0.27039E-03 mylbfgs> Energy and RMS force= -1036.114465 0.5145120045E-03 after 1128 steps, step: 0.11528E-03 mylbfgs> Energy and RMS force= -1036.114466 0.7738538883E-03 after 1129 steps, step: 0.30076E-03 mylbfgs> Energy and RMS force= -1036.114466 0.1233542956E-02 after 1130 steps, step: 0.66161E-03 mylbfgs> Energy and RMS force= -1036.114467 0.6832660688E-03 after 1131 steps, step: 0.53084E-03 mylbfgs> Energy and RMS force= -1036.114467 0.5738477034E-03 after 1132 steps, step: 0.74765E-03 mylbfgs> Energy and RMS force= -1036.114468 0.6979696524E-03 after 1133 steps, step: 0.48450E-03 mylbfgs> Energy and RMS force= -1036.114468 0.1649473390E-02 after 1134 steps, step: 0.10434E-02 mylbfgs> Energy and RMS force= -1036.114469 0.6581586880E-03 after 1135 steps, step: 0.26679E-03 mylbfgs> Energy and RMS force= -1036.114470 0.5503398994E-03 after 1136 steps, step: 0.25862E-03 mylbfgs> Energy and RMS force= -1036.114470 0.6016592212E-03 after 1137 steps, step: 0.32956E-03 mylbfgs> Energy and RMS force= -1036.114471 0.6327172367E-03 after 1138 steps, step: 0.58672E-03 mylbfgs> Energy and RMS force= -1036.114470 0.2184820208E-02 after 1139 steps, step: 0.15981E-02 mylbfgs> Energy and RMS force= -1036.114472 0.4826534195E-03 after 1140 steps, step: 0.26648E-03 mylbfgs> Energy and RMS force= -1036.114472 0.4275645449E-03 after 1141 steps, step: 0.20855E-03 mylbfgs> Energy and RMS force= -1036.114472 0.5982785139E-03 after 1142 steps, step: 0.68173E-03 mylbfgs> Energy and RMS force= -1036.114473 0.9629282056E-03 after 1143 steps, step: 0.80555E-03 mylbfgs> Energy and RMS force= -1036.114474 0.7471137754E-03 after 1144 steps, step: 0.10124E-02 mylbfgs> Energy and RMS force= -1036.114474 0.5330350670E-03 after 1145 steps, step: 0.33551E-03 mylbfgs> Energy and RMS force= -1036.114475 0.7880460259E-03 after 1146 steps, step: 0.65943E-03 mylbfgs> Energy and RMS force= -1036.114475 0.7919898972E-03 after 1147 steps, step: 0.30451E-03 mylbfgs> Energy and RMS force= -1036.114475 0.6327694913E-03 after 1148 steps, step: 0.29092E-03 mylbfgs> Energy and RMS force= -1036.114476 0.8952564434E-03 after 1149 steps, step: 0.94328E-03 mylbfgs> Energy and RMS force= -1036.114476 0.6872682660E-03 after 1150 steps, step: 0.32109E-03 mylbfgs> Energy and RMS force= -1036.114477 0.6040964014E-03 after 1151 steps, step: 0.11555E-03 mylbfgs> Energy and RMS force= -1036.114477 0.7333693530E-03 after 1152 steps, step: 0.56939E-03 mylbfgs> Energy and RMS force= -1036.114477 0.1389350296E-02 after 1153 steps, step: 0.44783E-03 mylbfgs> Energy and RMS force= -1036.114478 0.5645081291E-03 after 1154 steps, step: 0.14407E-03 mylbfgs> Energy and RMS force= -1036.114478 0.3942137133E-03 after 1155 steps, step: 0.17036E-03 mylbfgs> Energy and RMS force= -1036.114479 0.5865738675E-03 after 1156 steps, step: 0.43941E-03 mylbfgs> Energy and RMS force= -1036.114479 0.6107184173E-03 after 1157 steps, step: 0.41022E-03 mylbfgs> Energy and RMS force= -1036.114480 0.8368025122E-03 after 1158 steps, step: 0.82009E-03 mylbfgs> Energy and RMS force= -1036.114478 0.3148077721E-02 after 1159 steps, step: 0.14287E-02 mylbfgs> Energy and RMS force= -1036.114481 0.4274698229E-03 after 1160 steps, step: 0.68872E-03 mylbfgs> Energy and RMS force= -1036.114481 0.3658071056E-03 after 1161 steps, step: 0.13931E-03 mylbfgs> Energy and RMS force= -1036.114481 0.4864130551E-03 after 1162 steps, step: 0.48947E-03 mylbfgs> Energy and RMS force= -1036.114482 0.9739678739E-03 after 1163 steps, step: 0.59291E-03 mylbfgs> Energy and RMS force= -1036.114482 0.5808953295E-03 after 1164 steps, step: 0.39061E-03 mylbfgs> Energy and RMS force= -1036.114482 0.4183397175E-03 after 1165 steps, step: 0.40884E-03 mylbfgs> Energy and RMS force= -1036.114483 0.6399369457E-03 after 1166 steps, step: 0.50435E-03 mylbfgs> Energy and RMS force= -1036.114483 0.6534330222E-03 after 1167 steps, step: 0.51237E-03 mylbfgs> Energy and RMS force= -1036.114483 0.4791556404E-03 after 1168 steps, step: 0.11772E-03 mylbfgs> Energy and RMS force= -1036.114484 0.5373968826E-03 after 1169 steps, step: 0.32266E-03 mylbfgs> Energy and RMS force= -1036.114484 0.7931845240E-03 after 1170 steps, step: 0.22505E-03 mylbfgs> Energy and RMS force= -1036.114484 0.4840908833E-03 after 1171 steps, step: 0.13388E-03 mylbfgs> Energy and RMS force= -1036.114484 0.3735701559E-03 after 1172 steps, step: 0.36458E-03 mylbfgs> Energy and RMS force= -1036.114485 0.4100246014E-03 after 1173 steps, step: 0.26024E-03 mylbfgs> Energy and RMS force= -1036.114485 0.7164922781E-03 after 1174 steps, step: 0.50056E-03 mylbfgs> Energy and RMS force= -1036.114485 0.7156875313E-03 after 1175 steps, step: 0.58100E-03 mylbfgs> Energy and RMS force= -1036.114485 0.3297288419E-03 after 1176 steps, step: 0.24735E-03 mylbfgs> Energy and RMS force= -1036.114486 0.3677095265E-03 after 1177 steps, step: 0.19156E-03 mylbfgs> Energy and RMS force= -1036.114486 0.4785380902E-03 after 1178 steps, step: 0.20695E-03 mylbfgs> Energy and RMS force= -1036.114486 0.1292827702E-02 after 1179 steps, step: 0.57830E-03 mylbfgs> Energy and RMS force= -1036.114487 0.4870027305E-03 after 1180 steps, step: 0.30065E-03 mylbfgs> Energy and RMS force= -1036.114487 0.3710415883E-03 after 1181 steps, step: 0.26509E-03 mylbfgs> Energy and RMS force= -1036.114487 0.4550351906E-03 after 1182 steps, step: 0.40934E-03 mylbfgs> Energy and RMS force= -1036.114487 0.7183246069E-03 after 1183 steps, step: 0.42991E-03 mylbfgs> Energy and RMS force= -1036.114488 0.5733239571E-03 after 1184 steps, step: 0.45421E-03 mylbfgs> Energy and RMS force= -1036.114488 0.4679948076E-03 after 1185 steps, step: 0.31351E-03 mylbfgs> Energy and RMS force= -1036.114488 0.1020894340E-02 after 1186 steps, step: 0.51031E-03 mylbfgs> Energy and RMS force= -1036.114489 0.4530912817E-03 after 1187 steps, step: 0.68618E-04 mylbfgs> Energy and RMS force= -1036.114489 0.4053105271E-03 after 1188 steps, step: 0.82649E-04 mylbfgs> Energy and RMS force= -1036.114489 0.4875190099E-03 after 1189 steps, step: 0.34521E-03 mylbfgs> Energy and RMS force= -1036.114489 0.6564182839E-03 after 1190 steps, step: 0.41729E-03 mylbfgs> Energy and RMS force= -1036.114490 0.5382414481E-03 after 1191 steps, step: 0.65357E-03 mylbfgs> Energy and RMS force= -1036.114490 0.4867208624E-03 after 1192 steps, step: 0.30160E-03 mylbfgs> Energy and RMS force= -1036.114491 0.6124616595E-03 after 1193 steps, step: 0.35374E-03 mylbfgs> Energy and RMS force= -1036.114491 0.6332126494E-03 after 1194 steps, step: 0.18906E-03 mylbfgs> Energy and RMS force= -1036.114491 0.5472726716E-03 after 1195 steps, step: 0.20465E-03 mylbfgs> Energy and RMS force= -1036.114492 0.8301850088E-03 after 1196 steps, step: 0.58166E-03 mylbfgs> Energy and RMS force= -1036.114492 0.5111789856E-03 after 1197 steps, step: 0.38576E-03 mylbfgs> Energy and RMS force= -1036.114492 0.4290886623E-03 after 1198 steps, step: 0.26913E-03 mylbfgs> Energy and RMS force= -1036.114492 0.5436216548E-03 after 1199 steps, step: 0.55608E-03 mylbfgs> Energy and RMS force= -1036.114493 0.7323350098E-03 after 1200 steps, step: 0.42560E-03 mylbfgs> Energy and RMS force= -1036.114493 0.5296941323E-03 after 1201 steps, step: 0.21741E-03 mylbfgs> Energy and RMS force= -1036.114493 0.4740595879E-03 after 1202 steps, step: 0.35765E-03 mylbfgs> Energy and RMS force= -1036.114493 0.6052492531E-03 after 1203 steps, step: 0.23203E-03 mylbfgs> Energy and RMS force= -1036.114494 0.5049456704E-03 after 1204 steps, step: 0.23357E-03 mylbfgs> Energy and RMS force= -1036.114494 0.6846855203E-03 after 1205 steps, step: 0.61845E-03 mylbfgs> Energy and RMS force= -1036.114494 0.7867536329E-03 after 1206 steps, step: 0.51327E-03 mylbfgs> Energy and RMS force= -1036.114495 0.4233301898E-03 after 1207 steps, step: 0.99845E-04 mylbfgs> Energy and RMS force= -1036.114495 0.3972393048E-03 after 1208 steps, step: 0.14103E-03 mylbfgs> Energy and RMS force= -1036.114495 0.5032967357E-03 after 1209 steps, step: 0.21825E-03 mylbfgs> Energy and RMS force= -1036.114495 0.5296365078E-03 after 1210 steps, step: 0.48453E-03 mylbfgs> Energy and RMS force= -1036.114495 0.2205699424E-02 after 1211 steps, step: 0.97050E-03 mylbfgs> Energy and RMS force= -1036.114496 0.4664411850E-03 after 1212 steps, step: 0.89750E-04 mylbfgs> Energy and RMS force= -1036.114496 0.2994081730E-03 after 1213 steps, step: 0.89431E-04 mylbfgs> Energy and RMS force= -1036.114497 0.4048424227E-03 after 1214 steps, step: 0.40233E-03 mylbfgs> Energy and RMS force= -1036.114497 0.7107132549E-03 after 1215 steps, step: 0.40688E-03 mylbfgs> Energy and RMS force= -1036.114497 0.4244766818E-03 after 1216 steps, step: 0.47185E-03 mylbfgs> Energy and RMS force= -1036.114498 0.3451942360E-03 after 1217 steps, step: 0.23862E-03 mylbfgs> Energy and RMS force= -1036.114498 0.7606654654E-03 after 1218 steps, step: 0.39707E-03 mylbfgs> Energy and RMS force= -1036.114498 0.5678992884E-03 after 1219 steps, step: 0.36114E-03 mylbfgs> Energy and RMS force= -1036.114498 0.4957866836E-03 after 1220 steps, step: 0.32398E-03 mylbfgs> Energy and RMS force= -1036.114499 0.9887158712E-03 after 1221 steps, step: 0.92310E-03 mylbfgs> Energy and RMS force= -1036.114499 0.7341998332E-03 after 1222 steps, step: 0.45482E-03 mylbfgs> Energy and RMS force= -1036.114500 0.5344002962E-03 after 1223 steps, step: 0.11773E-03 mylbfgs> Energy and RMS force= -1036.114500 0.4344852769E-03 after 1224 steps, step: 0.42042E-03 mylbfgs> Energy and RMS force= -1036.114500 0.6037502739E-03 after 1225 steps, step: 0.42083E-03 mylbfgs> Energy and RMS force= -1036.114501 0.4928147032E-03 after 1226 steps, step: 0.59368E-03 mylbfgs> Energy and RMS force= -1036.114501 0.7225071876E-03 after 1227 steps, step: 0.62926E-03 mylbfgs> Energy and RMS force= -1036.114501 0.5016388717E-03 after 1228 steps, step: 0.52280E-03 mylbfgs> Energy and RMS force= -1036.114502 0.4746966700E-03 after 1229 steps, step: 0.11934E-03 mylbfgs> Energy and RMS force= -1036.114502 0.6924739397E-03 after 1230 steps, step: 0.47424E-03 mylbfgs> Energy and RMS force= -1036.114502 0.7559676393E-03 after 1231 steps, step: 0.48767E-03 mylbfgs> Energy and RMS force= -1036.114503 0.4652352736E-03 after 1232 steps, step: 0.16984E-03 mylbfgs> Energy and RMS force= -1036.114503 0.4041351599E-03 after 1233 steps, step: 0.40127E-03 mylbfgs> Energy and RMS force= -1036.114503 0.4972403883E-03 after 1234 steps, step: 0.37099E-03 mylbfgs> Energy and RMS force= -1036.114504 0.7281942867E-03 after 1235 steps, step: 0.81345E-03 mylbfgs> Energy and RMS force= -1036.114504 0.4672179530E-03 after 1236 steps, step: 0.20857E-03 mylbfgs> Energy and RMS force= -1036.114504 0.4045891000E-03 after 1237 steps, step: 0.90536E-04 mylbfgs> Energy and RMS force= -1036.114504 0.5194743167E-03 after 1238 steps, step: 0.17416E-03 mylbfgs> Energy and RMS force= -1036.114505 0.6017236584E-03 after 1239 steps, step: 0.32090E-03 mylbfgs> Energy and RMS force= -1036.114505 0.4244241498E-03 after 1240 steps, step: 0.26539E-03 mylbfgs> Energy and RMS force= -1036.114505 0.4314715979E-03 after 1241 steps, step: 0.53178E-03 mylbfgs> Energy and RMS force= -1036.114505 0.5403135864E-03 after 1242 steps, step: 0.30169E-03 mylbfgs> Energy and RMS force= -1036.114506 0.4540964177E-03 after 1243 steps, step: 0.30566E-03 mylbfgs> Energy and RMS force= -1036.114506 0.8290194597E-03 after 1244 steps, step: 0.55890E-03 mylbfgs> Energy and RMS force= -1036.114506 0.4278215287E-03 after 1245 steps, step: 0.34525E-03 mylbfgs> Energy and RMS force= -1036.114506 0.2983145985E-03 after 1246 steps, step: 0.14856E-03 mylbfgs> Energy and RMS force= -1036.114507 0.3630588625E-03 after 1247 steps, step: 0.14283E-03 mylbfgs> Energy and RMS force= -1036.114507 0.6701345868E-03 after 1248 steps, step: 0.39475E-03 mylbfgs> Energy and RMS force= -1036.114507 0.3780407119E-03 after 1249 steps, step: 0.19517E-03 mylbfgs> Energy and RMS force= -1036.114507 0.3162605759E-03 after 1250 steps, step: 0.41053E-03 mylbfgs> Energy and RMS force= -1036.114507 0.3500299675E-03 after 1251 steps, step: 0.19151E-03 mylbfgs> Energy and RMS force= -1036.114507 0.3935941928E-03 after 1252 steps, step: 0.48082E-03 mylbfgs> Energy and RMS force= -1036.114507 0.1809359768E-02 after 1253 steps, step: 0.65757E-03 mylbfgs> Energy and RMS force= -1036.114508 0.3772081577E-03 after 1254 steps, step: 0.16890E-03 mylbfgs> Energy and RMS force= -1036.114508 0.2708718014E-03 after 1255 steps, step: 0.96797E-04 mylbfgs> Energy and RMS force= -1036.114508 0.3770486851E-03 after 1256 steps, step: 0.25504E-03 mylbfgs> Energy and RMS force= -1036.114509 0.5142618484E-03 after 1257 steps, step: 0.42903E-03 mylbfgs> Energy and RMS force= -1036.114509 0.4736872653E-03 after 1258 steps, step: 0.73711E-03 mylbfgs> Energy and RMS force= -1036.114509 0.4199253722E-03 after 1259 steps, step: 0.29079E-03 mylbfgs> Energy and RMS force= -1036.114509 0.4104174312E-03 after 1260 steps, step: 0.23724E-03 mylbfgs> Energy and RMS force= -1036.114510 0.4706343938E-03 after 1261 steps, step: 0.27018E-03 mylbfgs> Energy and RMS force= -1036.114510 0.5086889200E-03 after 1262 steps, step: 0.53583E-03 mylbfgs> Energy and RMS force= -1036.114510 0.3556699485E-03 after 1263 steps, step: 0.27694E-03 mylbfgs> Energy and RMS force= -1036.114510 0.3942162159E-03 after 1264 steps, step: 0.37165E-03 mylbfgs> Energy and RMS force= -1036.114511 0.5684190301E-03 after 1265 steps, step: 0.49486E-03 mylbfgs> Energy and RMS force= -1036.114511 0.5044334484E-03 after 1266 steps, step: 0.66303E-03 mylbfgs> Energy and RMS force= -1036.114511 0.3329284136E-03 after 1267 steps, step: 0.15085E-03 mylbfgs> Energy and RMS force= -1036.114511 0.3657895936E-03 after 1268 steps, step: 0.16822E-03 mylbfgs> Energy and RMS force= -1036.114511 0.4874176069E-03 after 1269 steps, step: 0.19045E-03 mylbfgs> Energy and RMS force= -1036.114512 0.3682692780E-03 after 1270 steps, step: 0.29721E-03 mylbfgs> Energy and RMS force= -1036.114512 0.4542180803E-03 after 1271 steps, step: 0.42681E-03 mylbfgs> Energy and RMS force= -1036.114512 0.4108400153E-03 after 1272 steps, step: 0.36971E-03 mylbfgs> Energy and RMS force= -1036.114512 0.3519447404E-03 after 1273 steps, step: 0.15896E-03 mylbfgs> Energy and RMS force= -1036.114513 0.4007285186E-03 after 1274 steps, step: 0.33257E-03 mylbfgs> Energy and RMS force= -1036.114513 0.6141532924E-03 after 1275 steps, step: 0.36658E-03 mylbfgs> Energy and RMS force= -1036.114513 0.3987725934E-03 after 1276 steps, step: 0.13526E-03 mylbfgs> Energy and RMS force= -1036.114513 0.3118863663E-03 after 1277 steps, step: 0.38377E-03 mylbfgs> Energy and RMS force= -1036.114513 0.4016330732E-03 after 1278 steps, step: 0.24127E-03 mylbfgs> Energy and RMS force= -1036.114514 0.3967344383E-03 after 1279 steps, step: 0.46725E-03 mylbfgs> Energy and RMS force= -1036.114514 0.4128279311E-03 after 1280 steps, step: 0.29656E-03 mylbfgs> Energy and RMS force= -1036.114514 0.3901925603E-03 after 1281 steps, step: 0.45280E-03 mylbfgs> Energy and RMS force= -1036.114514 0.5405877651E-03 after 1282 steps, step: 0.61362E-03 mylbfgs> Energy and RMS force= -1036.114515 0.3990480749E-03 after 1283 steps, step: 0.24781E-03 mylbfgs> Energy and RMS force= -1036.114515 0.3771451333E-03 after 1284 steps, step: 0.29550E-03 mylbfgs> Energy and RMS force= -1036.114515 0.5490728537E-03 after 1285 steps, step: 0.41149E-03 mylbfgs> Energy and RMS force= -1036.114515 0.4067540727E-03 after 1286 steps, step: 0.41144E-03 mylbfgs> Energy and RMS force= -1036.114515 0.3299227597E-03 after 1287 steps, step: 0.38653E-03 mylbfgs> Energy and RMS force= -1036.114516 0.4041208440E-03 after 1288 steps, step: 0.42218E-03 mylbfgs> Energy and RMS force= -1036.114516 0.3974009071E-03 after 1289 steps, step: 0.24987E-03 mylbfgs> Energy and RMS force= -1036.114516 0.3556099631E-03 after 1290 steps, step: 0.20707E-03 mylbfgs> Energy and RMS force= -1036.114516 0.6041065959E-03 after 1291 steps, step: 0.47278E-03 mylbfgs> Energy and RMS force= -1036.114516 0.3433975293E-03 after 1292 steps, step: 0.26200E-03 mylbfgs> Energy and RMS force= -1036.114517 0.3410418544E-03 after 1293 steps, step: 0.10354E-03 mylbfgs> Energy and RMS force= -1036.114517 0.3589354347E-03 after 1294 steps, step: 0.28545E-03 mylbfgs> Energy and RMS force= -1036.114517 0.6437241628E-03 after 1295 steps, step: 0.34181E-03 mylbfgs> Energy and RMS force= -1036.114517 0.3134039997E-03 after 1296 steps, step: 0.26310E-03 mylbfgs> Energy and RMS force= -1036.114517 0.2748834559E-03 after 1297 steps, step: 0.16766E-03 mylbfgs> Energy and RMS force= -1036.114517 0.3544060158E-03 after 1298 steps, step: 0.20244E-03 mylbfgs> Energy and RMS force= -1036.114518 0.5731630966E-03 after 1299 steps, step: 0.38691E-03 mylbfgs> Energy and RMS force= -1036.114518 0.3599037098E-03 after 1300 steps, step: 0.48196E-03 mylbfgs> Energy and RMS force= -1036.114518 0.3088562941E-03 after 1301 steps, step: 0.25340E-03 mylbfgs> Energy and RMS force= -1036.114518 0.4930073045E-03 after 1302 steps, step: 0.42471E-03 mylbfgs> Energy and RMS force= -1036.114518 0.4673915097E-03 after 1303 steps, step: 0.27800E-03 mylbfgs> Energy and RMS force= -1036.114519 0.4067427170E-03 after 1304 steps, step: 0.31456E-03 mylbfgs> Energy and RMS force= -1036.114519 0.5589787081E-03 after 1305 steps, step: 0.56953E-03 mylbfgs> Energy and RMS force= -1036.114519 0.4061331807E-03 after 1306 steps, step: 0.33339E-03 mylbfgs> Energy and RMS force= -1036.114519 0.3552727139E-03 after 1307 steps, step: 0.17381E-03 mylbfgs> Energy and RMS force= -1036.114520 0.5523211613E-03 after 1308 steps, step: 0.38424E-03 mylbfgs> Energy and RMS force= -1036.114520 0.6797562252E-03 after 1309 steps, step: 0.40276E-03 mylbfgs> Energy and RMS force= -1036.114520 0.3410005642E-03 after 1310 steps, step: 0.58262E-04 mylbfgs> Energy and RMS force= -1036.114520 0.2779752052E-03 after 1311 steps, step: 0.22756E-03 mylbfgs> Energy and RMS force= -1036.114520 0.3625557867E-03 after 1312 steps, step: 0.29715E-03 mylbfgs> Energy and RMS force= -1036.114520 0.3996416087E-03 after 1313 steps, step: 0.49950E-03 mylbfgs> Energy and RMS force= -1036.114520 0.2086534820E-02 after 1314 steps, step: 0.11285E-02 mylbfgs> Energy and RMS force= -1036.114521 0.3649737790E-03 after 1315 steps, step: 0.31246E-03 mylbfgs> Energy and RMS force= -1036.114521 0.2658282194E-03 after 1316 steps, step: 0.56369E-04 mylbfgs> Energy and RMS force= -1036.114521 0.3440150123E-03 after 1317 steps, step: 0.31927E-03 mylbfgs> Energy and RMS force= -1036.114521 0.4302184381E-03 after 1318 steps, step: 0.43468E-03 mylbfgs> Energy and RMS force= -1036.114522 0.9589592345E-03 after 1319 steps, step: 0.11735E-02 mylbfgs> Energy and RMS force= -1036.114522 0.3507303139E-03 after 1320 steps, step: 0.94194E-04 mylbfgs> Energy and RMS force= -1036.114522 0.3611676186E-03 after 1321 steps, step: 0.11111E-03 mylbfgs> Energy and RMS force= -1036.114522 0.4982935586E-03 after 1322 steps, step: 0.33625E-03 mylbfgs> Energy and RMS force= -1036.114523 0.1172409965E-02 after 1323 steps, step: 0.82808E-03 mylbfgs> Energy and RMS force= -1036.114523 0.4221068109E-03 after 1324 steps, step: 0.20469E-03 mylbfgs> Energy and RMS force= -1036.114523 0.3084322459E-03 after 1325 steps, step: 0.25880E-03 mylbfgs> Energy and RMS force= -1036.114523 0.3818516057E-03 after 1326 steps, step: 0.39540E-03 mylbfgs> Energy and RMS force= -1036.114524 0.4190798386E-03 after 1327 steps, step: 0.52593E-03 mylbfgs> Energy and RMS force= -1036.114524 0.1062235426E-02 after 1328 steps, step: 0.97669E-03 mylbfgs> Energy and RMS force= -1036.114524 0.3473516748E-03 after 1329 steps, step: 0.31645E-03 mylbfgs> Energy and RMS force= -1036.114525 0.2937502309E-03 after 1330 steps, step: 0.11027E-03 mylbfgs> Energy and RMS force= -1036.114525 0.4214111711E-03 after 1331 steps, step: 0.25819E-03 mylbfgs> Energy and RMS force= -1036.114525 0.6736994452E-03 after 1332 steps, step: 0.54693E-03 mylbfgs> Energy and RMS force= -1036.114526 0.5115421646E-03 after 1333 steps, step: 0.10151E-02 mylbfgs> Energy and RMS force= -1036.114526 0.3558529682E-03 after 1334 steps, step: 0.58193E-03 mylbfgs> Energy and RMS force= -1036.114526 0.6031773101E-03 after 1335 steps, step: 0.81687E-03 mylbfgs> Energy and RMS force= -1036.114527 0.5163972097E-03 after 1336 steps, step: 0.33391E-03 mylbfgs> Energy and RMS force= -1036.114527 0.4126533256E-03 after 1337 steps, step: 0.11856E-03 mylbfgs> Energy and RMS force= -1036.114527 0.5919584523E-03 after 1338 steps, step: 0.58030E-03 mylbfgs> Energy and RMS force= -1036.114527 0.6955051859E-03 after 1339 steps, step: 0.46771E-03 mylbfgs> Energy and RMS force= -1036.114528 0.4380479907E-03 after 1340 steps, step: 0.90884E-04 mylbfgs> Energy and RMS force= -1036.114528 0.3489187928E-03 after 1341 steps, step: 0.57997E-03 mylbfgs> Energy and RMS force= -1036.114528 0.4121438501E-03 after 1342 steps, step: 0.46185E-03 mylbfgs> Energy and RMS force= -1036.114529 0.5604605440E-03 after 1343 steps, step: 0.90418E-03 mylbfgs> Energy and RMS force= -1036.114528 0.1370269939E-02 after 1344 steps, step: 0.12353E-02 mylbfgs> Energy and RMS force= -1036.114529 0.3156593067E-03 after 1345 steps, step: 0.45260E-03 mylbfgs> Energy and RMS force= -1036.114529 0.2689049657E-03 after 1346 steps, step: 0.78927E-04 mylbfgs> Energy and RMS force= -1036.114530 0.4204103007E-03 after 1347 steps, step: 0.27491E-03 mylbfgs> Energy and RMS force= -1036.114530 0.6881920131E-03 after 1348 steps, step: 0.62365E-03 mylbfgs> Energy and RMS force= -1036.114530 0.4503972823E-03 after 1349 steps, step: 0.58111E-03 mylbfgs> Energy and RMS force= -1036.114531 0.3621762134E-03 after 1350 steps, step: 0.85106E-03 mylbfgs> Energy and RMS force= -1036.114531 0.5948583696E-03 after 1351 steps, step: 0.72019E-03 mylbfgs> Energy and RMS force= -1036.114531 0.4777403368E-03 after 1352 steps, step: 0.44778E-03 mylbfgs> Energy and RMS force= -1036.114532 0.4112607354E-03 after 1353 steps, step: 0.47365E-03 mylbfgs> Energy and RMS force= -1036.114532 0.7012334257E-03 after 1354 steps, step: 0.52038E-03 mylbfgs> Energy and RMS force= -1036.114532 0.3842100485E-03 after 1355 steps, step: 0.16227E-03 mylbfgs> Energy and RMS force= -1036.114532 0.3598300980E-03 after 1356 steps, step: 0.30016E-03 mylbfgs> Energy and RMS force= -1036.114532 0.4248287106E-03 after 1357 steps, step: 0.47754E-03 mylbfgs> Energy and RMS force= -1036.114533 0.9013565142E-03 after 1358 steps, step: 0.89825E-03 mylbfgs> Energy and RMS force= -1036.114533 0.3727037175E-03 after 1359 steps, step: 0.25939E-03 mylbfgs> Energy and RMS force= -1036.114533 0.3117382028E-03 after 1360 steps, step: 0.26144E-03 mylbfgs> Energy and RMS force= -1036.114533 0.3870356915E-03 after 1361 steps, step: 0.33237E-03 mylbfgs> Energy and RMS force= -1036.114534 0.4495745329E-03 after 1362 steps, step: 0.47064E-03 mylbfgs> Energy and RMS force= -1036.114534 0.1031445082E-02 after 1363 steps, step: 0.10650E-02 mylbfgs> Energy and RMS force= -1036.114534 0.3129623772E-03 after 1364 steps, step: 0.25467E-03 mylbfgs> Energy and RMS force= -1036.114534 0.3013727984E-03 after 1365 steps, step: 0.20040E-03 mylbfgs> Energy and RMS force= -1036.114535 0.3979531046E-03 after 1366 steps, step: 0.43630E-03 mylbfgs> Energy and RMS force= -1036.114535 0.8152207190E-03 after 1367 steps, step: 0.81743E-03 mylbfgs> Energy and RMS force= -1036.114535 0.4120989682E-03 after 1368 steps, step: 0.62942E-03 mylbfgs> Energy and RMS force= -1036.114535 0.3199296968E-03 after 1369 steps, step: 0.45878E-03 mylbfgs> Energy and RMS force= -1036.114536 0.4045659255E-03 after 1370 steps, step: 0.54103E-03 mylbfgs> Energy and RMS force= -1036.114536 0.7093911164E-03 after 1371 steps, step: 0.71271E-03 mylbfgs> Energy and RMS force= -1036.114536 0.4348875236E-03 after 1372 steps, step: 0.48685E-03 mylbfgs> Energy and RMS force= -1036.114537 0.3378122355E-03 after 1373 steps, step: 0.39561E-03 mylbfgs> Energy and RMS force= -1036.114537 0.5047681939E-03 after 1374 steps, step: 0.53742E-03 mylbfgs> Energy and RMS force= -1036.114537 0.5079079485E-03 after 1375 steps, step: 0.53883E-03 mylbfgs> Energy and RMS force= -1036.114537 0.3986236544E-03 after 1376 steps, step: 0.40358E-03 mylbfgs> Energy and RMS force= -1036.114538 0.6792381292E-03 after 1377 steps, step: 0.10038E-02 mylbfgs> Energy and RMS force= -1036.114538 0.4574553724E-03 after 1378 steps, step: 0.31687E-03 mylbfgs> Energy and RMS force= -1036.114538 0.3773245599E-03 after 1379 steps, step: 0.64482E-04 mylbfgs> Energy and RMS force= -1036.114539 0.4442921513E-03 after 1380 steps, step: 0.49561E-03 mylbfgs> Energy and RMS force= -1036.114539 0.8109093644E-03 after 1381 steps, step: 0.60922E-03 mylbfgs> Energy and RMS force= -1036.114539 0.3827313040E-03 after 1382 steps, step: 0.10269E-03 mylbfgs> Energy and RMS force= -1036.114539 0.2767528221E-03 after 1383 steps, step: 0.28926E-03 mylbfgs> Energy and RMS force= -1036.114539 0.3796637025E-03 after 1384 steps, step: 0.43638E-03 mylbfgs> Energy and RMS force= -1036.114540 0.4357136325E-03 after 1385 steps, step: 0.58150E-03 mylbfgs> Energy and RMS force= -1036.114540 0.1430729121E-02 after 1386 steps, step: 0.12322E-02 mylbfgs> Energy and RMS force= -1036.114540 0.4230063250E-03 after 1387 steps, step: 0.19579E-03 mylbfgs> Energy and RMS force= -1036.114540 0.2763297775E-03 after 1388 steps, step: 0.12838E-03 mylbfgs> Energy and RMS force= -1036.114541 0.3634445646E-03 after 1389 steps, step: 0.29250E-03 mylbfgs> Energy and RMS force= -1036.114541 0.3998731561E-03 after 1390 steps, step: 0.49443E-03 mylbfgs> Energy and RMS force= -1036.114541 0.1805429289E-02 after 1391 steps, step: 0.14062E-02 mylbfgs> Energy and RMS force= -1036.114542 0.3924976865E-03 after 1392 steps, step: 0.17881E-03 mylbfgs> Energy and RMS force= -1036.114542 0.2854634321E-03 after 1393 steps, step: 0.23254E-03 mylbfgs> Energy and RMS force= -1036.114542 0.3831120751E-03 after 1394 steps, step: 0.71836E-03 mylbfgs> Energy and RMS force= -1036.114543 0.6112218807E-03 after 1395 steps, step: 0.89863E-03 mylbfgs> Energy and RMS force= -1036.114543 0.6123755982E-03 after 1396 steps, step: 0.15532E-02 mylbfgs> Energy and RMS force= -1036.114544 0.4522148277E-03 after 1397 steps, step: 0.39283E-03 mylbfgs> Energy and RMS force= -1036.114544 0.4878948207E-03 after 1398 steps, step: 0.40433E-03 mylbfgs> Energy and RMS force= -1036.114544 0.6168674106E-03 after 1399 steps, step: 0.51309E-03 mylbfgs> Energy and RMS force= -1036.114545 0.4258484876E-03 after 1400 steps, step: 0.75503E-03 mylbfgs> Energy and RMS force= -1036.114545 0.4235726618E-03 after 1401 steps, step: 0.10066E-02 mylbfgs> Energy and RMS force= -1036.114545 0.4059429711E-03 after 1402 steps, step: 0.62631E-03 mylbfgs> Energy and RMS force= -1036.114546 0.4310033482E-03 after 1403 steps, step: 0.57118E-03 mylbfgs> Energy and RMS force= -1036.114546 0.6337168885E-03 after 1404 steps, step: 0.82668E-03 mylbfgs> Energy and RMS force= -1036.114546 0.3734305059E-03 after 1405 steps, step: 0.16412E-03 mylbfgs> Energy and RMS force= -1036.114546 0.3978807743E-03 after 1406 steps, step: 0.29484E-03 mylbfgs> Energy and RMS force= -1036.114547 0.5054250297E-03 after 1407 steps, step: 0.47692E-03 mylbfgs> Energy and RMS force= -1036.114547 0.6762180644E-03 after 1408 steps, step: 0.10573E-02 mylbfgs> Energy and RMS force= -1036.114547 0.3088941922E-03 after 1409 steps, step: 0.20813E-03 mylbfgs> Energy and RMS force= -1036.114547 0.3178232687E-03 after 1410 steps, step: 0.30259E-03 mylbfgs> Energy and RMS force= -1036.114548 0.4051574316E-03 after 1411 steps, step: 0.36115E-03 mylbfgs> Energy and RMS force= -1036.114548 0.8587360507E-03 after 1412 steps, step: 0.79987E-03 mylbfgs> Energy and RMS force= -1036.114548 0.4126530824E-03 after 1413 steps, step: 0.45245E-03 mylbfgs> Energy and RMS force= -1036.114548 0.3348742041E-03 after 1414 steps, step: 0.25319E-03 mylbfgs> Energy and RMS force= -1036.114549 0.4075974117E-03 after 1415 steps, step: 0.35981E-03 mylbfgs> Energy and RMS force= -1036.114549 0.6249532170E-03 after 1416 steps, step: 0.64182E-03 mylbfgs> Energy and RMS force= -1036.114549 0.4271095758E-03 after 1417 steps, step: 0.78296E-03 mylbfgs> Energy and RMS force= -1036.114550 0.3136495303E-03 after 1418 steps, step: 0.39821E-03 mylbfgs> Energy and RMS force= -1036.114550 0.4804457716E-03 after 1419 steps, step: 0.60255E-03 mylbfgs> Energy and RMS force= -1036.114550 0.5167966541E-03 after 1420 steps, step: 0.37323E-03 mylbfgs> Energy and RMS force= -1036.114550 0.4297351553E-03 after 1421 steps, step: 0.30943E-03 mylbfgs> Energy and RMS force= -1036.114551 0.7034841600E-03 after 1422 steps, step: 0.10180E-02 mylbfgs> Energy and RMS force= -1036.114551 0.5254643101E-03 after 1423 steps, step: 0.38761E-03 mylbfgs> Energy and RMS force= -1036.114551 0.4222812355E-03 after 1424 steps, step: 0.23001E-03 mylbfgs> Energy and RMS force= -1036.114552 0.5175823950E-03 after 1425 steps, step: 0.10819E-02 mylbfgs> Energy and RMS force= -1036.114552 0.6873288936E-03 after 1426 steps, step: 0.55920E-03 mylbfgs> Energy and RMS force= -1036.114552 0.3953001428E-03 after 1427 steps, step: 0.13697E-03 mylbfgs> Energy and RMS force= -1036.114552 0.2872703449E-03 after 1428 steps, step: 0.34775E-03 mylbfgs> Energy and RMS force= -1036.114552 0.3695125672E-03 after 1429 steps, step: 0.40269E-03 mylbfgs> Energy and RMS force= -1036.114553 0.4239979467E-03 after 1430 steps, step: 0.73909E-03 mylbfgs> Energy and RMS force= -1036.114552 0.2137152654E-02 after 1431 steps, step: 0.17836E-02 mylbfgs> Energy and RMS force= -1036.114553 0.3337202556E-03 after 1432 steps, step: 0.62487E-03 mylbfgs> Energy and RMS force= -1036.114553 0.2630125812E-03 after 1433 steps, step: 0.74014E-04 mylbfgs> Energy and RMS force= -1036.114554 0.3694039200E-03 after 1434 steps, step: 0.37545E-03 mylbfgs> Energy and RMS force= -1036.114554 0.7256603456E-03 after 1435 steps, step: 0.64747E-03 mylbfgs> Energy and RMS force= -1036.114554 0.4367644144E-03 after 1436 steps, step: 0.43465E-03 mylbfgs> Energy and RMS force= -1036.114555 0.3220397634E-03 after 1437 steps, step: 0.73435E-03 mylbfgs> Energy and RMS force= -1036.114555 0.4345571564E-03 after 1438 steps, step: 0.52575E-03 mylbfgs> Energy and RMS force= -1036.114555 0.4886397669E-03 after 1439 steps, step: 0.80861E-03 mylbfgs> Energy and RMS force= -1036.114555 0.3956015269E-03 after 1440 steps, step: 0.46850E-03 mylbfgs> Energy and RMS force= -1036.114556 0.4673343458E-03 after 1441 steps, step: 0.53661E-03 mylbfgs> Energy and RMS force= -1036.114556 0.5219907790E-03 after 1442 steps, step: 0.38314E-03 mylbfgs> Energy and RMS force= -1036.114556 0.3796986216E-03 after 1443 steps, step: 0.29105E-03 mylbfgs> Energy and RMS force= -1036.114556 0.3913851395E-03 after 1444 steps, step: 0.84521E-03 mylbfgs> Energy and RMS force= -1036.114557 0.5326385496E-03 after 1445 steps, step: 0.63320E-03 mylbfgs> Energy and RMS force= -1036.114557 0.4299477973E-03 after 1446 steps, step: 0.41004E-03 mylbfgs> Energy and RMS force= -1036.114557 0.5269620386E-03 after 1447 steps, step: 0.10918E-02 mylbfgs> Energy and RMS force= -1036.114558 0.6024062157E-03 after 1448 steps, step: 0.39861E-03 mylbfgs> Energy and RMS force= -1036.114558 0.4058580938E-03 after 1449 steps, step: 0.91758E-04 mylbfgs> Energy and RMS force= -1036.114558 0.3445331758E-03 after 1450 steps, step: 0.31521E-03 mylbfgs> Energy and RMS force= -1036.114558 0.4031080285E-03 after 1451 steps, step: 0.60764E-03 mylbfgs> Energy and RMS force= -1036.114559 0.9157162321E-03 after 1452 steps, step: 0.16372E-02 mylbfgs> Energy and RMS force= -1036.114559 0.3395395292E-03 after 1453 steps, step: 0.31480E-03 mylbfgs> Energy and RMS force= -1036.114559 0.3170884957E-03 after 1454 steps, step: 0.13519E-03 mylbfgs> Energy and RMS force= -1036.114559 0.4019450354E-03 after 1455 steps, step: 0.38719E-03 mylbfgs> Energy and RMS force= -1036.114560 0.8703187977E-03 after 1456 steps, step: 0.82271E-03 mylbfgs> Energy and RMS force= -1036.114560 0.4363536336E-03 after 1457 steps, step: 0.37947E-03 mylbfgs> Energy and RMS force= -1036.114560 0.3262115076E-03 after 1458 steps, step: 0.42961E-03 mylbfgs> Energy and RMS force= -1036.114560 0.4208857670E-03 after 1459 steps, step: 0.53283E-03 mylbfgs> Energy and RMS force= -1036.114561 0.7820115399E-03 after 1460 steps, step: 0.96905E-03 mylbfgs> Energy and RMS force= -1036.114561 0.4316789446E-03 after 1461 steps, step: 0.69444E-03 mylbfgs> Energy and RMS force= -1036.114561 0.3244129082E-03 after 1462 steps, step: 0.38755E-03 mylbfgs> Energy and RMS force= -1036.114562 0.4346285109E-03 after 1463 steps, step: 0.43309E-03 mylbfgs> Energy and RMS force= -1036.114562 0.5459149550E-03 after 1464 steps, step: 0.58163E-03 mylbfgs> Energy and RMS force= -1036.114562 0.4325040276E-03 after 1465 steps, step: 0.53623E-03 mylbfgs> Energy and RMS force= -1036.114563 0.6297453973E-03 after 1466 steps, step: 0.10714E-02 mylbfgs> Energy and RMS force= -1036.114563 0.5161817394E-03 after 1467 steps, step: 0.54905E-03 mylbfgs> Energy and RMS force= -1036.114563 0.4265643715E-03 after 1468 steps, step: 0.23156E-03 mylbfgs> Energy and RMS force= -1036.114564 0.6110560438E-03 after 1469 steps, step: 0.91333E-03 mylbfgs> Energy and RMS force= -1036.114564 0.5990848270E-03 after 1470 steps, step: 0.72282E-03 mylbfgs> Energy and RMS force= -1036.114564 0.4431323959E-03 after 1471 steps, step: 0.19155E-03 mylbfgs> Energy and RMS force= -1036.114565 0.3729611216E-03 after 1472 steps, step: 0.98272E-03 mylbfgs> Energy and RMS force= -1036.114565 0.6310103051E-03 after 1473 steps, step: 0.76678E-03 mylbfgs> Energy and RMS force= -1036.114565 0.4792731715E-03 after 1474 steps, step: 0.78851E-03 mylbfgs> Energy and RMS force= -1036.114566 0.5665408563E-03 after 1475 steps, step: 0.12196E-02 mylbfgs> Energy and RMS force= -1036.114566 0.5459751566E-03 after 1476 steps, step: 0.78984E-03 mylbfgs> Energy and RMS force= -1036.114566 0.4352045691E-03 after 1477 steps, step: 0.23882E-03 mylbfgs> Energy and RMS force= -1036.114567 0.5061418720E-03 after 1478 steps, step: 0.78990E-03 mylbfgs> Energy and RMS force= -1036.114567 0.8462998216E-03 after 1479 steps, step: 0.97303E-03 mylbfgs> Energy and RMS force= -1036.114568 0.5162344394E-03 after 1480 steps, step: 0.30305E-03 mylbfgs> Energy and RMS force= -1036.114568 0.4177823626E-03 after 1481 steps, step: 0.10704E-02 mylbfgs> Energy and RMS force= -1036.114568 0.4733736467E-03 after 1482 steps, step: 0.69160E-03 mylbfgs> Energy and RMS force= -1036.114569 0.1501899508E-02 after 1483 steps, step: 0.21731E-02 mylbfgs> Energy and RMS force= -1036.114570 0.4414230968E-03 after 1484 steps, step: 0.51202E-03 mylbfgs> Energy and RMS force= -1036.114570 0.3475901411E-03 after 1485 steps, step: 0.13926E-03 mylbfgs> Energy and RMS force= -1036.114570 0.4315771598E-03 after 1486 steps, step: 0.51493E-03 mylbfgs> Energy and RMS force= -1036.114570 0.1034787219E-02 after 1487 steps, step: 0.10803E-02 mylbfgs> Energy and RMS force= -1036.114571 0.4866286108E-03 after 1488 steps, step: 0.47461E-03 mylbfgs> Energy and RMS force= -1036.114571 0.3555801470E-03 after 1489 steps, step: 0.75533E-03 mylbfgs> Energy and RMS force= -1036.114571 0.4302749949E-03 after 1490 steps, step: 0.71483E-03 mylbfgs> Energy and RMS force= -1036.114572 0.5660296767E-03 after 1491 steps, step: 0.11381E-02 mylbfgs> Energy and RMS force= -1036.114572 0.1414614017E-02 after 1492 steps, step: 0.24534E-02 mylbfgs> Energy and RMS force= -1036.114573 0.3990447466E-03 after 1493 steps, step: 0.61056E-03 mylbfgs> Energy and RMS force= -1036.114573 0.3554291501E-03 after 1494 steps, step: 0.19362E-03 mylbfgs> Energy and RMS force= -1036.114573 0.4639429500E-03 after 1495 steps, step: 0.32899E-03 mylbfgs> Energy and RMS force= -1036.114574 0.1003217180E-02 after 1496 steps, step: 0.10430E-02 mylbfgs> Energy and RMS force= -1036.114574 0.4976708522E-03 after 1497 steps, step: 0.90088E-03 mylbfgs> Energy and RMS force= -1036.114575 0.4075235360E-03 after 1498 steps, step: 0.10750E-02 mylbfgs> Energy and RMS force= -1036.114575 0.5228137738E-03 after 1499 steps, step: 0.11326E-02 mylbfgs> Energy and RMS force= -1036.114575 0.9423649286E-03 after 1500 steps, step: 0.15416E-02 mylbfgs> Energy and RMS force= -1036.114576 0.5488242670E-03 after 1501 steps, step: 0.94261E-03 mylbfgs> Energy and RMS force= -1036.114576 0.4414278346E-03 after 1502 steps, step: 0.30865E-03 mylbfgs> Energy and RMS force= -1036.114577 0.6551436132E-03 after 1503 steps, step: 0.51909E-03 mylbfgs> Energy and RMS force= -1036.114577 0.7750804423E-03 after 1504 steps, step: 0.95177E-03 mylbfgs> Energy and RMS force= -1036.114578 0.5286551038E-03 after 1505 steps, step: 0.81631E-03 mylbfgs> Energy and RMS force= -1036.114579 0.4962557671E-03 after 1506 steps, step: 0.20755E-02 mylbfgs> Energy and RMS force= -1036.114579 0.7733828243E-03 after 1507 steps, step: 0.12074E-02 mylbfgs> Energy and RMS force= -1036.114579 0.5840723308E-03 after 1508 steps, step: 0.62667E-03 mylbfgs> Energy and RMS force= -1036.114580 0.4776033127E-03 after 1509 steps, step: 0.12898E-02 mylbfgs> Energy and RMS force= -1036.114580 0.8077089263E-03 after 1510 steps, step: 0.81515E-03 mylbfgs> Energy and RMS force= -1036.114581 0.5877323073E-03 after 1511 steps, step: 0.58248E-03 mylbfgs> Energy and RMS force= -1036.114582 0.4693321132E-03 after 1512 steps, step: 0.12170E-02 mylbfgs> Energy and RMS force= -1036.114582 0.8887609070E-03 after 1513 steps, step: 0.12764E-02 mylbfgs> Energy and RMS force= -1036.114582 0.4949845527E-03 after 1514 steps, step: 0.82956E-03 mylbfgs> Energy and RMS force= -1036.114583 0.4343050842E-03 after 1515 steps, step: 0.10164E-02 mylbfgs> Energy and RMS force= -1036.114583 0.5200829247E-03 after 1516 steps, step: 0.10098E-02 mylbfgs> Energy and RMS force= -1036.114583 0.1130145725E-02 after 1517 steps, step: 0.14829E-02 mylbfgs> Energy and RMS force= -1036.114584 0.4789207127E-03 after 1518 steps, step: 0.22825E-03 mylbfgs> Energy and RMS force= -1036.114584 0.4064326043E-03 after 1519 steps, step: 0.37802E-03 mylbfgs> Energy and RMS force= -1036.114585 0.5248985908E-03 after 1520 steps, step: 0.61847E-03 mylbfgs> Energy and RMS force= -1036.114585 0.5428322968E-03 after 1521 steps, step: 0.11641E-02 mylbfgs> Energy and RMS force= -1036.114584 0.2286422503E-02 after 1522 steps, step: 0.27508E-02 mylbfgs> Energy and RMS force= -1036.114586 0.3910616012E-03 after 1523 steps, step: 0.62248E-03 mylbfgs> Energy and RMS force= -1036.114586 0.3097270183E-03 after 1524 steps, step: 0.21252E-03 mylbfgs> Energy and RMS force= -1036.114586 0.4227062314E-03 after 1525 steps, step: 0.10190E-02 mylbfgs> Energy and RMS force= -1036.114587 0.4690868751E-03 after 1526 steps, step: 0.84218E-03 mylbfgs> Energy and RMS force= -1036.114586 0.2218426884E-02 after 1527 steps, step: 0.25106E-02 mylbfgs> Energy and RMS force= -1036.114587 0.3592273484E-03 after 1528 steps, step: 0.86338E-03 mylbfgs> Energy and RMS force= -1036.114588 0.2916516717E-03 after 1529 steps, step: 0.23112E-03 mylbfgs> Energy and RMS force= -1036.114588 0.3907086905E-03 after 1530 steps, step: 0.61753E-03 mylbfgs> Energy and RMS force= -1036.114588 0.6700070597E-03 after 1531 steps, step: 0.70646E-03 mylbfgs> Energy and RMS force= -1036.114589 0.4079277033E-03 after 1532 steps, step: 0.95453E-03 mylbfgs> Energy and RMS force= -1036.114589 0.3447862765E-03 after 1533 steps, step: 0.97150E-03 mylbfgs> Energy and RMS force= -1036.114589 0.6697974505E-03 after 1534 steps, step: 0.12157E-02 mylbfgs> Energy and RMS force= -1036.114590 0.4927886329E-03 after 1535 steps, step: 0.47924E-03 mylbfgs> Energy and RMS force= -1036.114590 0.4469085420E-03 after 1536 steps, step: 0.45298E-03 mylbfgs> Energy and RMS force= -1036.114590 0.5226414556E-03 after 1537 steps, step: 0.85831E-03 mylbfgs> Energy and RMS force= -1036.114591 0.9215825525E-03 after 1538 steps, step: 0.10843E-02 mylbfgs> Energy and RMS force= -1036.114591 0.4072405977E-03 after 1539 steps, step: 0.51010E-04 mylbfgs> Energy and RMS force= -1036.114591 0.3263449318E-03 after 1540 steps, step: 0.25441E-03 mylbfgs> Energy and RMS force= -1036.114591 0.4102462546E-03 after 1541 steps, step: 0.53713E-03 mylbfgs> Energy and RMS force= -1036.114592 0.4629492522E-03 after 1542 steps, step: 0.81976E-03 mylbfgs> Energy and RMS force= -1036.114592 0.1412913843E-02 after 1543 steps, step: 0.17339E-02 mylbfgs> Energy and RMS force= -1036.114592 0.4094852009E-03 after 1544 steps, step: 0.35751E-03 mylbfgs> Energy and RMS force= -1036.114593 0.2966281064E-03 after 1545 steps, step: 0.11807E-03 mylbfgs> Energy and RMS force= -1036.114593 0.4068692732E-03 after 1546 steps, step: 0.48877E-03 mylbfgs> Energy and RMS force= -1036.114593 0.4853270314E-03 after 1547 steps, step: 0.75551E-03 mylbfgs> Energy and RMS force= -1036.114593 0.1792802076E-02 after 1548 steps, step: 0.24460E-02 mylbfgs> Energy and RMS force= -1036.114594 0.4984406395E-03 after 1549 steps, step: 0.35310E-03 mylbfgs> Energy and RMS force= -1036.114595 0.3402809206E-03 after 1550 steps, step: 0.28991E-03 mylbfgs> Energy and RMS force= -1036.114595 0.4560487811E-03 after 1551 steps, step: 0.10035E-02 mylbfgs> Energy and RMS force= -1036.114596 0.5727841572E-03 after 1552 steps, step: 0.11413E-02 mylbfgs> Energy and RMS force= -1036.114596 0.1575059301E-02 after 1553 steps, step: 0.32784E-02 mylbfgs> Energy and RMS force= -1036.114597 0.4207471668E-03 after 1554 steps, step: 0.44781E-03 mylbfgs> Energy and RMS force= -1036.114597 0.3851270571E-03 after 1555 steps, step: 0.16923E-03 mylbfgs> Energy and RMS force= -1036.114597 0.5124416789E-03 after 1556 steps, step: 0.66167E-03 mylbfgs> Energy and RMS force= -1036.114598 0.1291069484E-02 after 1557 steps, step: 0.14552E-02 mylbfgs> Energy and RMS force= -1036.114598 0.4873398168E-03 after 1558 steps, step: 0.52075E-03 mylbfgs> Energy and RMS force= -1036.114599 0.3602329122E-03 after 1559 steps, step: 0.77568E-03 mylbfgs> Energy and RMS force= -1036.114599 0.4586078597E-03 after 1560 steps, step: 0.96625E-03 mylbfgs> Energy and RMS force= -1036.114599 0.5322636434E-03 after 1561 steps, step: 0.13100E-02 mylbfgs> Energy and RMS force= -1036.114599 0.2103314589E-02 after 1562 steps, step: 0.27575E-02 mylbfgs> Energy and RMS force= -1036.114600 0.4863125737E-03 after 1563 steps, step: 0.37230E-03 mylbfgs> Energy and RMS force= -1036.114601 0.3571934915E-03 after 1564 steps, step: 0.16486E-03 mylbfgs> Energy and RMS force= -1036.114601 0.4787478379E-03 after 1565 steps, step: 0.42278E-03 mylbfgs> Energy and RMS force= -1036.114602 0.5607484261E-03 after 1566 steps, step: 0.12663E-02 mylbfgs> Energy and RMS force= -1036.114601 0.1849216289E-02 after 1567 steps, step: 0.32774E-02 mylbfgs> Energy and RMS force= -1036.114603 0.3785628930E-03 after 1568 steps, step: 0.50890E-03 mylbfgs> Energy and RMS force= -1036.114603 0.3186780893E-03 after 1569 steps, step: 0.23996E-03 mylbfgs> Energy and RMS force= -1036.114603 0.4584026249E-03 after 1570 steps, step: 0.79665E-03 mylbfgs> Energy and RMS force= -1036.114603 0.9501468952E-03 after 1571 steps, step: 0.11023E-02 mylbfgs> Energy and RMS force= -1036.114604 0.5194091619E-03 after 1572 steps, step: 0.63642E-03 mylbfgs> Energy and RMS force= -1036.114604 0.4156665536E-03 after 1573 steps, step: 0.66737E-03 mylbfgs> Energy and RMS force= -1036.114605 0.5181176578E-03 after 1574 steps, step: 0.70231E-03 mylbfgs> Energy and RMS force= -1036.114605 0.9187591368E-03 after 1575 steps, step: 0.16526E-02 mylbfgs> Energy and RMS force= -1036.114606 0.6718401382E-03 after 1576 steps, step: 0.17994E-02 mylbfgs> Energy and RMS force= -1036.114606 0.4708956820E-03 after 1577 steps, step: 0.91111E-03 mylbfgs> Energy and RMS force= -1036.114607 0.6987895218E-03 after 1578 steps, step: 0.14389E-02 mylbfgs> Energy and RMS force= -1036.114608 0.8529652165E-03 after 1579 steps, step: 0.11617E-02 mylbfgs> Energy and RMS force= -1036.114608 0.6555534863E-03 after 1580 steps, step: 0.72628E-03 mylbfgs> Energy and RMS force= -1036.114609 0.7110169978E-03 after 1581 steps, step: 0.22344E-02 mylbfgs> Energy and RMS force= -1036.114609 0.8832903925E-03 after 1582 steps, step: 0.10378E-02 mylbfgs> Energy and RMS force= -1036.114610 0.5583763758E-03 after 1583 steps, step: 0.28835E-03 mylbfgs> Energy and RMS force= -1036.114610 0.4251862149E-03 after 1584 steps, step: 0.81294E-03 mylbfgs> Energy and RMS force= -1036.114611 0.4777445624E-03 after 1585 steps, step: 0.10691E-02 mylbfgs> Energy and RMS force= -1036.114611 0.7029075379E-03 after 1586 steps, step: 0.18582E-02 mylbfgs> Energy and RMS force= -1036.114611 0.1335971945E-02 after 1587 steps, step: 0.30904E-02 mylbfgs> Energy and RMS force= -1036.114612 0.4042672637E-03 after 1588 steps, step: 0.76798E-03 mylbfgs> Energy and RMS force= -1036.114612 0.3575161403E-03 after 1589 steps, step: 0.38948E-03 mylbfgs> Energy and RMS force= -1036.114613 0.5355149537E-03 after 1590 steps, step: 0.56168E-03 mylbfgs> Energy and RMS force= -1036.114613 0.9300228865E-03 after 1591 steps, step: 0.14189E-02 mylbfgs> Energy and RMS force= -1036.114614 0.5255642990E-03 after 1592 steps, step: 0.97215E-03 mylbfgs> Energy and RMS force= -1036.114614 0.4267570909E-03 after 1593 steps, step: 0.15446E-02 mylbfgs> Energy and RMS force= -1036.114615 0.5749579395E-03 after 1594 steps, step: 0.11270E-02 mylbfgs> Energy and RMS force= -1036.114615 0.6746556628E-03 after 1595 steps, step: 0.15632E-02 mylbfgs> Energy and RMS force= -1036.114616 0.5072260227E-03 after 1596 steps, step: 0.82463E-03 mylbfgs> Energy and RMS force= -1036.114616 0.5160067691E-03 after 1597 steps, step: 0.58726E-03 mylbfgs> Energy and RMS force= -1036.114617 0.6834459849E-03 after 1598 steps, step: 0.61713E-03 mylbfgs> Energy and RMS force= -1036.114617 0.6029256547E-03 after 1599 steps, step: 0.10349E-02 mylbfgs> Energy and RMS force= -1036.114618 0.7657181145E-03 after 1600 steps, step: 0.23709E-02 mylbfgs> Energy and RMS force= -1036.114618 0.5893627041E-03 after 1601 steps, step: 0.13882E-02 mylbfgs> Energy and RMS force= -1036.114619 0.5163318959E-03 after 1602 steps, step: 0.72400E-03 mylbfgs> Energy and RMS force= -1036.114619 0.7126491333E-03 after 1603 steps, step: 0.16002E-02 mylbfgs> Energy and RMS force= -1036.114620 0.9190657166E-03 after 1604 steps, step: 0.10511E-02 mylbfgs> Energy and RMS force= -1036.114620 0.5144012582E-03 after 1605 steps, step: 0.32588E-03 mylbfgs> Energy and RMS force= -1036.114621 0.4406723669E-03 after 1606 steps, step: 0.69128E-03 mylbfgs> Energy and RMS force= -1036.114621 0.5305921524E-03 after 1607 steps, step: 0.89915E-03 mylbfgs> Energy and RMS force= -1036.114622 0.9712262799E-03 after 1608 steps, step: 0.22563E-02 mylbfgs> Energy and RMS force= -1036.114622 0.6307857102E-03 after 1609 steps, step: 0.23418E-02 mylbfgs> Energy and RMS force= -1036.114623 0.4226791410E-03 after 1610 steps, step: 0.41589E-03 mylbfgs> Energy and RMS force= -1036.114623 0.5686560758E-03 after 1611 steps, step: 0.87621E-03 mylbfgs> Energy and RMS force= -1036.114624 0.8477817836E-03 after 1612 steps, step: 0.12470E-02 mylbfgs> Energy and RMS force= -1036.114624 0.5809290509E-03 after 1613 steps, step: 0.10544E-02 mylbfgs> Energy and RMS force= -1036.114625 0.5761417930E-03 after 1614 steps, step: 0.16519E-02 mylbfgs> Energy and RMS force= -1036.114625 0.6334922462E-03 after 1615 steps, step: 0.90745E-03 mylbfgs> Energy and RMS force= -1036.114625 0.4947271672E-03 after 1616 steps, step: 0.36294E-03 mylbfgs> Energy and RMS force= -1036.114626 0.4735878674E-03 after 1617 steps, step: 0.10100E-02 mylbfgs> Energy and RMS force= -1036.114626 0.7464307310E-03 after 1618 steps, step: 0.81472E-03 mylbfgs> Energy and RMS force= -1036.114626 0.4519499944E-03 after 1619 steps, step: 0.34940E-03 mylbfgs> Energy and RMS force= -1036.114627 0.3603457268E-03 after 1620 steps, step: 0.59752E-03 mylbfgs> Energy and RMS force= -1036.114627 0.4146586182E-03 after 1621 steps, step: 0.68555E-03 mylbfgs> Energy and RMS force= -1036.114628 0.4660304616E-03 after 1622 steps, step: 0.11718E-02 mylbfgs> Energy and RMS force= -1036.114627 0.1951216334E-02 after 1623 steps, step: 0.22490E-02 mylbfgs> Energy and RMS force= -1036.114628 0.3482099452E-03 after 1624 steps, step: 0.78103E-03 mylbfgs> Energy and RMS force= -1036.114628 0.2763174872E-03 after 1625 steps, step: 0.15190E-03 mylbfgs> Energy and RMS force= -1036.114629 0.4084250888E-03 after 1626 steps, step: 0.68667E-03 mylbfgs> Energy and RMS force= -1036.114629 0.8159547872E-03 after 1627 steps, step: 0.93453E-03 mylbfgs> Energy and RMS force= -1036.114629 0.4587095342E-03 after 1628 steps, step: 0.64186E-03 mylbfgs> Energy and RMS force= -1036.114630 0.3406648087E-03 after 1629 steps, step: 0.10941E-02 mylbfgs> Energy and RMS force= -1036.114630 0.4068961800E-03 after 1630 steps, step: 0.72829E-03 mylbfgs> Energy and RMS force= -1036.114630 0.8634286631E-03 after 1631 steps, step: 0.13676E-02 mylbfgs> Energy and RMS force= -1036.114630 0.3647982678E-03 after 1632 steps, step: 0.26298E-03 mylbfgs> Energy and RMS force= -1036.114631 0.3120504438E-03 after 1633 steps, step: 0.17608E-03 mylbfgs> Energy and RMS force= -1036.114631 0.3798448530E-03 after 1634 steps, step: 0.23367E-03 mylbfgs> Energy and RMS force= -1036.114631 0.6131472226E-03 after 1635 steps, step: 0.69182E-03 mylbfgs> Energy and RMS force= -1036.114631 0.4113641083E-03 after 1636 steps, step: 0.94861E-03 mylbfgs> Energy and RMS force= -1036.114632 0.3276196142E-03 after 1637 steps, step: 0.81170E-03 mylbfgs> Energy and RMS force= -1036.114632 0.5078351697E-03 after 1638 steps, step: 0.12155E-02 mylbfgs> Energy and RMS force= -1036.114632 0.4861577543E-03 after 1639 steps, step: 0.46870E-03 mylbfgs> Energy and RMS force= -1036.114633 0.4362119631E-03 after 1640 steps, step: 0.39433E-03 mylbfgs> Energy and RMS force= -1036.114633 0.6655410936E-03 after 1641 steps, step: 0.81770E-03 mylbfgs> Energy and RMS force= -1036.114633 0.4597797109E-03 after 1642 steps, step: 0.42832E-03 mylbfgs> Energy and RMS force= -1036.114633 0.4042841659E-03 after 1643 steps, step: 0.26420E-03 mylbfgs> Energy and RMS force= -1036.114634 0.4844462416E-03 after 1644 steps, step: 0.12305E-02 mylbfgs> Energy and RMS force= -1036.114634 0.7992410354E-03 after 1645 steps, step: 0.10566E-02 mylbfgs> Energy and RMS force= -1036.114634 0.4582957165E-03 after 1646 steps, step: 0.44706E-03 mylbfgs> Energy and RMS force= -1036.114635 0.3534117721E-03 after 1647 steps, step: 0.90969E-03 mylbfgs> Energy and RMS force= -1036.114635 0.4111909394E-03 after 1648 steps, step: 0.55393E-03 mylbfgs> Energy and RMS force= -1036.114635 0.6985875838E-03 after 1649 steps, step: 0.14126E-02 mylbfgs> Energy and RMS force= -1036.114636 0.6258609735E-03 after 1650 steps, step: 0.14266E-02 mylbfgs> Energy and RMS force= -1036.114636 0.3156950485E-03 after 1651 steps, step: 0.30734E-03 mylbfgs> Energy and RMS force= -1036.114636 0.3606523811E-03 after 1652 steps, step: 0.15619E-03 mylbfgs> Energy and RMS force= -1036.114637 0.4667914479E-03 after 1653 steps, step: 0.46414E-03 mylbfgs> Energy and RMS force= -1036.114637 0.9913559613E-03 after 1654 steps, step: 0.15680E-02 mylbfgs> Energy and RMS force= -1036.114637 0.3673105828E-03 after 1655 steps, step: 0.86479E-03 mylbfgs> Energy and RMS force= -1036.114637 0.3020857907E-03 after 1656 steps, step: 0.49722E-03 mylbfgs> Energy and RMS force= -1036.114638 0.3689519139E-03 after 1657 steps, step: 0.74347E-03 mylbfgs> Energy and RMS force= -1036.114638 0.5916985084E-03 after 1658 steps, step: 0.91584E-03 mylbfgs> Energy and RMS force= -1036.114638 0.3730696502E-03 after 1659 steps, step: 0.59716E-03 mylbfgs> Energy and RMS force= -1036.114638 0.2694941176E-03 after 1660 steps, step: 0.29509E-03 mylbfgs> Energy and RMS force= -1036.114639 0.4015262987E-03 after 1661 steps, step: 0.58022E-03 mylbfgs> Energy and RMS force= -1036.114639 0.4419440618E-03 after 1662 steps, step: 0.46423E-03 mylbfgs> Energy and RMS force= -1036.114639 0.3220362695E-03 after 1663 steps, step: 0.37243E-03 mylbfgs> Energy and RMS force= -1036.114639 0.3741434076E-03 after 1664 steps, step: 0.99531E-03 mylbfgs> Energy and RMS force= -1036.114639 0.4490253200E-03 after 1665 steps, step: 0.44679E-03 mylbfgs> Energy and RMS force= -1036.114639 0.3138286646E-03 after 1666 steps, step: 0.10064E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2529437114E-03 after 1667 steps, step: 0.39009E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2778563341E-03 after 1668 steps, step: 0.28835E-03 mylbfgs> Energy and RMS force= -1036.114640 0.9525935311E-03 after 1669 steps, step: 0.12922E-02 mylbfgs> Energy and RMS force= -1036.114640 0.2596167821E-03 after 1670 steps, step: 0.20313E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2275915494E-03 after 1671 steps, step: 0.15902E-03 mylbfgs> Energy and RMS force= -1036.114640 0.2978615079E-03 after 1672 steps, step: 0.46852E-03 mylbfgs> Energy and RMS force= -1036.114641 0.7893708554E-03 after 1673 steps, step: 0.78191E-03 mylbfgs> Energy and RMS force= -1036.114641 0.3355902604E-03 after 1674 steps, step: 0.21961E-03 mylbfgs> Energy and RMS force= -1036.114641 0.2476121303E-03 after 1675 steps, step: 0.27535E-03 mylbfgs> Energy and RMS force= -1036.114641 0.3166595539E-03 after 1676 steps, step: 0.38860E-03 mylbfgs> Energy and RMS force= -1036.114641 0.3805614444E-03 after 1677 steps, step: 0.62936E-03 mylbfgs> Energy and RMS force= -1036.114641 0.1205844206E-02 after 1678 steps, step: 0.14528E-02 mylbfgs> Energy and RMS force= -1036.114642 0.2706287127E-03 after 1679 steps, step: 0.32220E-03 mylbfgs> Energy and RMS force= -1036.114642 0.2219573794E-03 after 1680 steps, step: 0.11918E-03 mylbfgs> Energy and RMS force= -1036.114642 0.2893183304E-03 after 1681 steps, step: 0.44596E-03 mylbfgs> Energy and RMS force= -1036.114642 0.4369061957E-03 after 1682 steps, step: 0.60264E-03 mylbfgs> Energy and RMS force= -1036.114642 0.4093441371E-03 after 1683 steps, step: 0.98892E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2547664290E-03 after 1684 steps, step: 0.36492E-03 mylbfgs> Energy and RMS force= -1036.114643 0.3139452361E-03 after 1685 steps, step: 0.47277E-03 mylbfgs> Energy and RMS force= -1036.114643 0.3968574242E-03 after 1686 steps, step: 0.44381E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2966070042E-03 after 1687 steps, step: 0.80287E-03 mylbfgs> Energy and RMS force= -1036.114643 0.4762381282E-03 after 1688 steps, step: 0.69697E-03 mylbfgs> Energy and RMS force= -1036.114643 0.2544162235E-03 after 1689 steps, step: 0.27706E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2445229199E-03 after 1690 steps, step: 0.16140E-03 mylbfgs> Energy and RMS force= -1036.114644 0.3097856812E-03 after 1691 steps, step: 0.35478E-03 mylbfgs> Energy and RMS force= -1036.114644 0.6254814415E-03 after 1692 steps, step: 0.62709E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2821519440E-03 after 1693 steps, step: 0.16956E-03 mylbfgs> Energy and RMS force= -1036.114644 0.2419609375E-03 after 1694 steps, step: 0.24137E-03 mylbfgs> Energy and RMS force= -1036.114644 0.3026908279E-03 after 1695 steps, step: 0.36754E-03 mylbfgs> Energy and RMS force= -1036.114645 0.3733979921E-03 after 1696 steps, step: 0.60021E-03 mylbfgs> Energy and RMS force= -1036.114645 0.8273570395E-03 after 1697 steps, step: 0.12257E-02 mylbfgs> Energy and RMS force= -1036.114645 0.2335029407E-03 after 1698 steps, step: 0.21667E-03 mylbfgs> Energy and RMS force= -1036.114645 0.2147667325E-03 after 1699 steps, step: 0.79523E-04 mylbfgs> Energy and RMS force= -1036.114645 0.2861758531E-03 after 1700 steps, step: 0.22198E-03 mylbfgs> Energy and RMS force= -1036.114645 0.3977316905E-03 after 1701 steps, step: 0.52455E-03 mylbfgs> Energy and RMS force= -1036.114645 0.6208387956E-03 after 1702 steps, step: 0.12235E-02 mylbfgs> Energy and RMS force= -1036.114646 0.2554863839E-03 after 1703 steps, step: 0.16758E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2566848329E-03 after 1704 steps, step: 0.19817E-03 mylbfgs> Energy and RMS force= -1036.114646 0.3148887189E-03 after 1705 steps, step: 0.35103E-03 mylbfgs> Energy and RMS force= -1036.114646 0.6715523982E-03 after 1706 steps, step: 0.71417E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2797344084E-03 after 1707 steps, step: 0.37325E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2051047356E-03 after 1708 steps, step: 0.18948E-03 mylbfgs> Energy and RMS force= -1036.114646 0.2509938967E-03 after 1709 steps, step: 0.26155E-03 mylbfgs> Energy and RMS force= -1036.114647 0.4133598819E-03 after 1710 steps, step: 0.45505E-03 mylbfgs> Energy and RMS force= -1036.114647 0.2840359657E-03 after 1711 steps, step: 0.44001E-03 mylbfgs> Energy and RMS force= -1036.114647 0.2294086713E-03 after 1712 steps, step: 0.41322E-03 mylbfgs> Energy and RMS force= -1036.114647 0.4054494588E-03 after 1713 steps, step: 0.51887E-03 mylbfgs> Energy and RMS force= -1036.114647 0.2932313732E-03 after 1714 steps, step: 0.25615E-03 mylbfgs> Energy and RMS force= -1036.114647 0.2827086923E-03 after 1715 steps, step: 0.32901E-03 mylbfgs> Energy and RMS force= -1036.114648 0.3548874747E-03 after 1716 steps, step: 0.54085E-03 mylbfgs> Energy and RMS force= -1036.114648 0.4658046353E-03 after 1717 steps, step: 0.68659E-03 mylbfgs> Energy and RMS force= -1036.114648 0.2593219423E-03 after 1718 steps, step: 0.87361E-04 mylbfgs> Energy and RMS force= -1036.114648 0.2505227690E-03 after 1719 steps, step: 0.22022E-03 mylbfgs> Energy and RMS force= -1036.114648 0.2770160120E-03 after 1720 steps, step: 0.31561E-03 mylbfgs> Energy and RMS force= -1036.114648 0.5916682860E-03 after 1721 steps, step: 0.70662E-03 mylbfgs> Energy and RMS force= -1036.114648 0.2171372855E-03 after 1722 steps, step: 0.37935E-03 mylbfgs> Energy and RMS force= -1036.114648 0.1801766072E-03 after 1723 steps, step: 0.89272E-04 mylbfgs> Energy and RMS force= -1036.114648 0.2263588780E-03 after 1724 steps, step: 0.24610E-03 mylbfgs> Energy and RMS force= -1036.114649 0.4376545732E-03 after 1725 steps, step: 0.38226E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2143906695E-03 after 1726 steps, step: 0.21254E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1567389270E-03 after 1727 steps, step: 0.20441E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1908469368E-03 after 1728 steps, step: 0.18418E-03 mylbfgs> Energy and RMS force= -1036.114649 0.3351405558E-03 after 1729 steps, step: 0.33613E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1875952935E-03 after 1730 steps, step: 0.23330E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1475835005E-03 after 1731 steps, step: 0.99737E-04 mylbfgs> Energy and RMS force= -1036.114649 0.2168804395E-03 after 1732 steps, step: 0.15357E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2585469250E-03 after 1733 steps, step: 0.19943E-03 mylbfgs> Energy and RMS force= -1036.114649 0.1991891732E-03 after 1734 steps, step: 0.15186E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2780894808E-03 after 1735 steps, step: 0.39979E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2770916589E-03 after 1736 steps, step: 0.24130E-03 mylbfgs> Energy and RMS force= -1036.114649 0.2092743434E-03 after 1737 steps, step: 0.44144E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1892413560E-03 after 1738 steps, step: 0.36644E-03 mylbfgs> Energy and RMS force= -1036.114650 0.3013900835E-03 after 1739 steps, step: 0.27051E-03 mylbfgs> Energy and RMS force= -1036.114650 0.2077182153E-03 after 1740 steps, step: 0.15818E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1718951077E-03 after 1741 steps, step: 0.39387E-03 mylbfgs> Energy and RMS force= -1036.114650 0.2446948133E-03 after 1742 steps, step: 0.15860E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1998285118E-03 after 1743 steps, step: 0.10235E-03 mylbfgs> Energy and RMS force= -1036.114650 0.2627185689E-03 after 1744 steps, step: 0.31807E-03 mylbfgs> Energy and RMS force= -1036.114650 0.3172379629E-03 after 1745 steps, step: 0.28905E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1717936534E-03 after 1746 steps, step: 0.54188E-04 mylbfgs> Energy and RMS force= -1036.114650 0.1477473087E-03 after 1747 steps, step: 0.15602E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1902340583E-03 after 1748 steps, step: 0.20789E-03 mylbfgs> Energy and RMS force= -1036.114650 0.3097015713E-03 after 1749 steps, step: 0.36910E-03 mylbfgs> Energy and RMS force= -1036.114650 0.2440396361E-03 after 1750 steps, step: 0.51044E-03 mylbfgs> Energy and RMS force= -1036.114650 0.1666270877E-03 after 1751 steps, step: 0.11207E-03 mylbfgs> Energy and RMS force= -1036.114651 0.2443991481E-03 after 1752 steps, step: 0.31602E-03 mylbfgs> Energy and RMS force= -1036.114651 0.3490133215E-03 after 1753 steps, step: 0.26003E-03 mylbfgs> Energy and RMS force= -1036.114651 0.2472471228E-03 after 1754 steps, step: 0.25055E-03 mylbfgs> Energy and RMS force= -1036.114651 0.2254368063E-03 after 1755 steps, step: 0.55224E-03 mylbfgs> Energy and RMS force= -1036.114651 0.3085132136E-03 after 1756 steps, step: 0.32500E-03 mylbfgs> Energy and RMS force= -1036.114651 0.2097311607E-03 after 1757 steps, step: 0.49761E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1691262260E-03 after 1758 steps, step: 0.22518E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1902448779E-03 after 1759 steps, step: 0.20127E-03 mylbfgs> Energy and RMS force= -1036.114651 0.4452311335E-03 after 1760 steps, step: 0.60335E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1846194822E-03 after 1761 steps, step: 0.28149E-03 mylbfgs> Energy and RMS force= -1036.114651 0.1621493602E-03 after 1762 steps, step: 0.91166E-04 mylbfgs> Energy and RMS force= -1036.114651 0.1912547200E-03 after 1763 steps, step: 0.25740E-03 mylbfgs> Energy and RMS force= -1036.114651 0.4451875648E-03 after 1764 steps, step: 0.39849E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1884368719E-03 after 1765 steps, step: 0.69715E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1348200946E-03 after 1766 steps, step: 0.11651E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1578164140E-03 after 1767 steps, step: 0.14732E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1675998460E-03 after 1768 steps, step: 0.20271E-03 mylbfgs> Energy and RMS force= -1036.114652 0.7197480337E-03 after 1769 steps, step: 0.51801E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1473552787E-03 after 1770 steps, step: 0.11681E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1127532690E-03 after 1771 steps, step: 0.46665E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1469427773E-03 after 1772 steps, step: 0.16156E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2402991746E-03 after 1773 steps, step: 0.20910E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1684538793E-03 after 1774 steps, step: 0.35288E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1310197919E-03 after 1775 steps, step: 0.15450E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2363002449E-03 after 1776 steps, step: 0.24713E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2334806139E-03 after 1777 steps, step: 0.18113E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1597636220E-03 after 1778 steps, step: 0.51555E-04 mylbfgs> Energy and RMS force= -1036.114652 0.1562626426E-03 after 1779 steps, step: 0.22518E-03 mylbfgs> Energy and RMS force= -1036.114652 0.2063673191E-03 after 1780 steps, step: 0.18031E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1789802635E-03 after 1781 steps, step: 0.21535E-03 mylbfgs> Energy and RMS force= -1036.114652 0.4037995999E-03 after 1782 steps, step: 0.39377E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1279839946E-03 after 1783 steps, step: 0.11196E-03 mylbfgs> Energy and RMS force= -1036.114652 0.1017935970E-03 after 1784 steps, step: 0.72181E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1182215403E-03 after 1785 steps, step: 0.96726E-04 mylbfgs> Energy and RMS force= -1036.114653 0.4088991368E-03 after 1786 steps, step: 0.26456E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1470452376E-03 after 1787 steps, step: 0.25727E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9238922742E-04 after 1788 steps, step: 0.94350E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1200196865E-03 after 1789 steps, step: 0.16454E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1388110796E-03 after 1790 steps, step: 0.15259E-03 mylbfgs> Energy and RMS force= -1036.114653 0.4614756301E-03 after 1791 steps, step: 0.41263E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1158412908E-03 after 1792 steps, step: 0.93085E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9103025261E-04 after 1793 steps, step: 0.62725E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1198304411E-03 after 1794 steps, step: 0.70720E-04 mylbfgs> Energy and RMS force= -1036.114653 0.2070995300E-03 after 1795 steps, step: 0.12959E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1404808695E-03 after 1796 steps, step: 0.22842E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1111363531E-03 after 1797 steps, step: 0.18724E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1695225898E-03 after 1798 steps, step: 0.24593E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1454895482E-03 after 1799 steps, step: 0.88209E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1321726072E-03 after 1800 steps, step: 0.84551E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1764213038E-03 after 1801 steps, step: 0.15791E-03 mylbfgs> Energy and RMS force= -1036.114653 0.2062505179E-03 after 1802 steps, step: 0.12157E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1232866918E-03 after 1803 steps, step: 0.20714E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1180779828E-03 after 1804 steps, step: 0.10873E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1346263580E-03 after 1805 steps, step: 0.12864E-03 mylbfgs> Energy and RMS force= -1036.114653 0.3418740786E-03 after 1806 steps, step: 0.27588E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1219191296E-03 after 1807 steps, step: 0.15969E-03 mylbfgs> Energy and RMS force= -1036.114653 0.9735848126E-04 after 1808 steps, step: 0.50223E-04 mylbfgs> Energy and RMS force= -1036.114653 0.1164921119E-03 after 1809 steps, step: 0.84798E-04 mylbfgs> Energy and RMS force= -1036.114653 0.2518422158E-03 after 1810 steps, step: 0.16661E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1196295695E-03 after 1811 steps, step: 0.80165E-04 mylbfgs> Energy and RMS force= -1036.114653 0.9133547219E-04 after 1812 steps, step: 0.11251E-03 mylbfgs> Energy and RMS force= -1036.114653 0.1150859008E-03 after 1813 steps, step: 0.12301E-03 mylbfgs> Energy and RMS force= -1036.114653 0.2513140576E-03 after 1814 steps, step: 0.20243E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1189061609E-03 after 1815 steps, step: 0.98515E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9905731060E-04 after 1816 steps, step: 0.66496E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1201709149E-03 after 1817 steps, step: 0.87340E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2445587620E-03 after 1818 steps, step: 0.17557E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1143861865E-03 after 1819 steps, step: 0.10496E-03 mylbfgs> Energy and RMS force= -1036.114654 0.9035488114E-04 after 1820 steps, step: 0.67790E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1080372903E-03 after 1821 steps, step: 0.88981E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2105718067E-03 after 1822 steps, step: 0.13627E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1066639887E-03 after 1823 steps, step: 0.94597E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8596957343E-04 after 1824 steps, step: 0.58562E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1112598425E-03 after 1825 steps, step: 0.75642E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1913661561E-03 after 1826 steps, step: 0.14782E-03 mylbfgs> Energy and RMS force= -1036.114654 0.9902251194E-04 after 1827 steps, step: 0.50593E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8428652549E-04 after 1828 steps, step: 0.70315E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9949284998E-04 after 1829 steps, step: 0.66005E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1979880054E-03 after 1830 steps, step: 0.14441E-03 mylbfgs> Energy and RMS force= -1036.114654 0.9688648432E-04 after 1831 steps, step: 0.92683E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7693767207E-04 after 1832 steps, step: 0.55291E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1018205158E-03 after 1833 steps, step: 0.99699E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1648279925E-03 after 1834 steps, step: 0.11825E-03 mylbfgs> Energy and RMS force= -1036.114654 0.9753005373E-04 after 1835 steps, step: 0.45951E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7427570556E-04 after 1836 steps, step: 0.88300E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8406499965E-04 after 1837 steps, step: 0.49704E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1881287641E-03 after 1838 steps, step: 0.15274E-03 mylbfgs> Energy and RMS force= -1036.114654 0.8378252562E-04 after 1839 steps, step: 0.35794E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7503297483E-04 after 1840 steps, step: 0.15781E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8334824332E-04 after 1841 steps, step: 0.41937E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2079003699E-03 after 1842 steps, step: 0.10588E-03 mylbfgs> Energy and RMS force= -1036.114654 0.7879823934E-04 after 1843 steps, step: 0.25881E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5762962552E-04 after 1844 steps, step: 0.44279E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7021407860E-04 after 1845 steps, step: 0.59289E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8545977200E-04 after 1846 steps, step: 0.67760E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2444441494E-03 after 1847 steps, step: 0.17531E-03 mylbfgs> Energy and RMS force= -1036.114654 0.6456792857E-04 after 1848 steps, step: 0.38283E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5694018343E-04 after 1849 steps, step: 0.28942E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7436656586E-04 after 1850 steps, step: 0.69364E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1217477280E-03 after 1851 steps, step: 0.10747E-03 mylbfgs> Energy and RMS force= -1036.114654 0.8472656682E-04 after 1852 steps, step: 0.14487E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5764115147E-04 after 1853 steps, step: 0.50367E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8289333973E-04 after 1854 steps, step: 0.86749E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1057044905E-03 after 1855 steps, step: 0.55243E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7446856872E-04 after 1856 steps, step: 0.24205E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6804780673E-04 after 1857 steps, step: 0.84239E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9194463770E-04 after 1858 steps, step: 0.44044E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7176069096E-04 after 1859 steps, step: 0.31189E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7823219878E-04 after 1860 steps, step: 0.12702E-03 mylbfgs> Energy and RMS force= -1036.114654 0.1088825166E-03 after 1861 steps, step: 0.53123E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7015816239E-04 after 1862 steps, step: 0.19979E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5429084847E-04 after 1863 steps, step: 0.66244E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5913926395E-04 after 1864 steps, step: 0.36874E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8394326818E-04 after 1865 steps, step: 0.90801E-04 mylbfgs> Energy and RMS force= -1036.114654 0.2234436694E-03 after 1866 steps, step: 0.14124E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5207171069E-04 after 1867 steps, step: 0.62155E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4393031061E-04 after 1868 steps, step: 0.26572E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6499009351E-04 after 1869 steps, step: 0.82285E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1002464797E-03 after 1870 steps, step: 0.68518E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6636600900E-04 after 1871 steps, step: 0.76422E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5106723102E-04 after 1872 steps, step: 0.71942E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6831717774E-04 after 1873 steps, step: 0.10479E-03 mylbfgs> Energy and RMS force= -1036.114654 0.6630520919E-04 after 1874 steps, step: 0.49183E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5919311268E-04 after 1875 steps, step: 0.62683E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9438788509E-04 after 1876 steps, step: 0.49551E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5375964550E-04 after 1877 steps, step: 0.30129E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4988215721E-04 after 1878 steps, step: 0.43813E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5407894391E-04 after 1879 steps, step: 0.41627E-04 mylbfgs> Energy and RMS force= -1036.114654 0.9782883588E-04 after 1880 steps, step: 0.76099E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5180649539E-04 after 1881 steps, step: 0.71183E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4354119268E-04 after 1882 steps, step: 0.51517E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6797824020E-04 after 1883 steps, step: 0.86373E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8553594058E-04 after 1884 steps, step: 0.66238E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5743112674E-04 after 1885 steps, step: 0.24201E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5238110118E-04 after 1886 steps, step: 0.60406E-04 mylbfgs> Energy and RMS force= -1036.114654 0.6393331654E-04 after 1887 steps, step: 0.37182E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5662261798E-04 after 1888 steps, step: 0.75190E-04 mylbfgs> Energy and RMS force= -1036.114654 0.1442090973E-03 after 1889 steps, step: 0.11139E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5457233105E-04 after 1890 steps, step: 0.40130E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4386221692E-04 after 1891 steps, step: 0.18438E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5369555621E-04 after 1892 steps, step: 0.36896E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8522335485E-04 after 1893 steps, step: 0.61857E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7113808695E-04 after 1894 steps, step: 0.95007E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4647229826E-04 after 1895 steps, step: 0.45571E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5741065033E-04 after 1896 steps, step: 0.65811E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7881123549E-04 after 1897 steps, step: 0.53385E-04 mylbfgs> Energy and RMS force= -1036.114654 0.5785943177E-04 after 1898 steps, step: 0.72380E-04 mylbfgs> Energy and RMS force= -1036.114654 0.8033893672E-04 after 1899 steps, step: 0.10418E-03 mylbfgs> Energy and RMS force= -1036.114654 0.5711114903E-04 after 1900 steps, step: 0.40485E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4712193695E-04 after 1901 steps, step: 0.89708E-05 mylbfgs> Energy and RMS force= -1036.114654 0.6288302350E-04 after 1902 steps, step: 0.51431E-04 mylbfgs> Energy and RMS force= -1036.114654 0.7757122068E-04 after 1903 steps, step: 0.50018E-04 mylbfgs> Energy and RMS force= -1036.114654 0.4236939651E-04 after 1904 steps, step: 0.14287E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3141783274E-04 after 1905 steps, step: 0.33293E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4053770424E-04 after 1906 steps, step: 0.32046E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5389488052E-04 after 1907 steps, step: 0.56111E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1396557257E-03 after 1908 steps, step: 0.10904E-03 mylbfgs> Energy and RMS force= -1036.114655 0.3488410330E-04 after 1909 steps, step: 0.28160E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2997057339E-04 after 1910 steps, step: 0.93727E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3893586040E-04 after 1911 steps, step: 0.18378E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7544274864E-04 after 1912 steps, step: 0.37059E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3893426087E-04 after 1913 steps, step: 0.37728E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2956419658E-04 after 1914 steps, step: 0.29227E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4132225978E-04 after 1915 steps, step: 0.29451E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5787138705E-04 after 1916 steps, step: 0.41319E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3551050210E-04 after 1917 steps, step: 0.21345E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3272150075E-04 after 1918 steps, step: 0.46477E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4128910274E-04 after 1919 steps, step: 0.25488E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4090345381E-04 after 1920 steps, step: 0.52498E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5605948642E-04 after 1921 steps, step: 0.42777E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3307553906E-04 after 1922 steps, step: 0.38010E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2911404426E-04 after 1923 steps, step: 0.38794E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3587767785E-04 after 1924 steps, step: 0.31579E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3705975165E-04 after 1925 steps, step: 0.38772E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2919123314E-04 after 1926 steps, step: 0.21653E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3279334954E-04 after 1927 steps, step: 0.42426E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4517248982E-04 after 1928 steps, step: 0.35219E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3598453506E-04 after 1929 steps, step: 0.33965E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4119517376E-04 after 1930 steps, step: 0.39192E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4489207437E-04 after 1931 steps, step: 0.32934E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3722586756E-04 after 1932 steps, step: 0.26401E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4010172485E-04 after 1933 steps, step: 0.40502E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5401553402E-04 after 1934 steps, step: 0.33372E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3776152757E-04 after 1935 steps, step: 0.17459E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3351891645E-04 after 1936 steps, step: 0.39863E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4439286127E-04 after 1937 steps, step: 0.32594E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4423068958E-04 after 1938 steps, step: 0.65151E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4598836890E-04 after 1939 steps, step: 0.42692E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3861521696E-04 after 1940 steps, step: 0.37074E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4494401620E-04 after 1941 steps, step: 0.36854E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5334123247E-04 after 1942 steps, step: 0.40991E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3374177488E-04 after 1943 steps, step: 0.27552E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3607241699E-04 after 1944 steps, step: 0.50745E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4587102579E-04 after 1945 steps, step: 0.45659E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5955612956E-04 after 1946 steps, step: 0.10155E-03 mylbfgs> Energy and RMS force= -1036.114655 0.4057342517E-04 after 1947 steps, step: 0.35802E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3747718854E-04 after 1948 steps, step: 0.15143E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4554211157E-04 after 1949 steps, step: 0.27657E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6383404938E-04 after 1950 steps, step: 0.54818E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3909841676E-04 after 1951 steps, step: 0.30102E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3680405306E-04 after 1952 steps, step: 0.41927E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4370719607E-04 after 1953 steps, step: 0.34594E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6416318039E-04 after 1954 steps, step: 0.63125E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3330947211E-04 after 1955 steps, step: 0.11487E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3264443639E-04 after 1956 steps, step: 0.92851E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3855709804E-04 after 1957 steps, step: 0.19907E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8383777429E-04 after 1958 steps, step: 0.56472E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3081093192E-04 after 1959 steps, step: 0.12290E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2430986498E-04 after 1960 steps, step: 0.17612E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3127375805E-04 after 1961 steps, step: 0.27297E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3592546225E-04 after 1962 steps, step: 0.36322E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1169798327E-03 after 1963 steps, step: 0.78040E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2790479527E-04 after 1964 steps, step: 0.23177E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2233803235E-04 after 1965 steps, step: 0.12787E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3199036190E-04 after 1966 steps, step: 0.33917E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3738142680E-04 after 1967 steps, step: 0.46434E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1242075717E-03 after 1968 steps, step: 0.11876E-03 mylbfgs> Energy and RMS force= -1036.114655 0.2665326175E-04 after 1969 steps, step: 0.24685E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2087716650E-04 after 1970 steps, step: 0.10688E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2821586117E-04 after 1971 steps, step: 0.26677E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3485385427E-04 after 1972 steps, step: 0.31818E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6992640750E-04 after 1973 steps, step: 0.75214E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2282586243E-04 after 1974 steps, step: 0.10164E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2284176587E-04 after 1975 steps, step: 0.66658E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3082327712E-04 after 1976 steps, step: 0.21378E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5361375546E-04 after 1977 steps, step: 0.52314E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2935239003E-04 after 1978 steps, step: 0.53182E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2125695765E-04 after 1979 steps, step: 0.27201E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3006873744E-04 after 1980 steps, step: 0.33183E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3766741081E-04 after 1981 steps, step: 0.26283E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2933630767E-04 after 1982 steps, step: 0.19548E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4783251861E-04 after 1983 steps, step: 0.39997E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2753630271E-04 after 1984 steps, step: 0.16060E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2337700496E-04 after 1985 steps, step: 0.57579E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3647838348E-04 after 1986 steps, step: 0.34473E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4373531631E-04 after 1987 steps, step: 0.37679E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2335139259E-04 after 1988 steps, step: 0.56722E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1929629778E-04 after 1989 steps, step: 0.15932E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2651712435E-04 after 1990 steps, step: 0.23374E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3284750334E-04 after 1991 steps, step: 0.36453E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9519491651E-04 after 1992 steps, step: 0.81703E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2090541638E-04 after 1993 steps, step: 0.26815E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1706103550E-04 after 1994 steps, step: 0.67001E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2286611751E-04 after 1995 steps, step: 0.19226E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3380618477E-04 after 1996 steps, step: 0.25826E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2504492962E-04 after 1997 steps, step: 0.42332E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1893148108E-04 after 1998 steps, step: 0.15239E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2789132185E-04 after 1999 steps, step: 0.22535E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3388437937E-04 after 2000 steps, step: 0.18303E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2453288688E-04 after 2001 steps, step: 0.15090E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3133101745E-04 after 2002 steps, step: 0.31336E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2608461739E-04 after 2003 steps, step: 0.14706E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2136228320E-04 after 2004 steps, step: 0.69616E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2693395220E-04 after 2005 steps, step: 0.32107E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3522740095E-04 after 2006 steps, step: 0.17488E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2254170424E-04 after 2007 steps, step: 0.30599E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1883811177E-04 after 2008 steps, step: 0.16005E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2309200019E-04 after 2009 steps, step: 0.14936E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3411468409E-04 after 2010 steps, step: 0.37506E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6232209526E-04 after 2011 steps, step: 0.64886E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1822511701E-04 after 2012 steps, step: 0.19146E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1754869229E-04 after 2013 steps, step: 0.67157E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2315467272E-04 after 2014 steps, step: 0.13329E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4249231409E-04 after 2015 steps, step: 0.30196E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3557850894E-04 after 2016 steps, step: 0.38699E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2120865471E-04 after 2017 steps, step: 0.17107E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2181070771E-04 after 2018 steps, step: 0.13318E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2897715806E-04 after 2019 steps, step: 0.14578E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4835339895E-04 after 2020 steps, step: 0.37929E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2281566832E-04 after 2021 steps, step: 0.92815E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2141959333E-04 after 2022 steps, step: 0.92611E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2998842645E-04 after 2023 steps, step: 0.14881E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3865545075E-04 after 2024 steps, step: 0.24968E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2390535967E-04 after 2025 steps, step: 0.15828E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2514727688E-04 after 2026 steps, step: 0.30668E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4932363704E-04 after 2027 steps, step: 0.25781E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2971806447E-04 after 2028 steps, step: 0.41034E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2566704538E-04 after 2029 steps, step: 0.18654E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2744403783E-04 after 2030 steps, step: 0.17840E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5284186482E-04 after 2031 steps, step: 0.31602E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2108535113E-04 after 2032 steps, step: 0.26598E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1861576642E-04 after 2033 steps, step: 0.20782E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2051149171E-04 after 2034 steps, step: 0.28205E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3632965234E-04 after 2035 steps, step: 0.32176E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3501178997E-04 after 2036 steps, step: 0.43733E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2172624608E-04 after 2037 steps, step: 0.25421E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1908110731E-04 after 2038 steps, step: 0.29997E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2326001463E-04 after 2039 steps, step: 0.34252E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8561359510E-04 after 2040 steps, step: 0.64114E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1957484397E-04 after 2041 steps, step: 0.26942E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1599613059E-04 after 2042 steps, step: 0.16440E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1885827767E-04 after 2043 steps, step: 0.30780E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2372691873E-04 after 2044 steps, step: 0.26307E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8368736192E-04 after 2045 steps, step: 0.53615E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1910880705E-04 after 2046 steps, step: 0.24841E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1575692976E-04 after 2047 steps, step: 0.16612E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1982907756E-04 after 2048 steps, step: 0.29476E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2500656895E-04 after 2049 steps, step: 0.19713E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9042450020E-04 after 2050 steps, step: 0.50762E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1911825231E-04 after 2051 steps, step: 0.21134E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1538313883E-04 after 2052 steps, step: 0.12828E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2022586076E-04 after 2053 steps, step: 0.22166E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2603755811E-04 after 2054 steps, step: 0.16568E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6762366376E-04 after 2055 steps, step: 0.44587E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1862345058E-04 after 2056 steps, step: 0.19423E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1647526386E-04 after 2057 steps, step: 0.12142E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2120144994E-04 after 2058 steps, step: 0.17535E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2841885239E-04 after 2059 steps, step: 0.17810E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4928525670E-04 after 2060 steps, step: 0.44136E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1720249309E-04 after 2061 steps, step: 0.13809E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1783358775E-04 after 2062 steps, step: 0.13417E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2338104312E-04 after 2063 steps, step: 0.14490E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4011702218E-04 after 2064 steps, step: 0.24152E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2537151620E-04 after 2065 steps, step: 0.29582E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1625796238E-04 after 2066 steps, step: 0.15932E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2306834541E-04 after 2067 steps, step: 0.26702E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3185514179E-04 after 2068 steps, step: 0.17894E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2707940382E-04 after 2069 steps, step: 0.16779E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4452265908E-04 after 2070 steps, step: 0.41896E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2888318653E-04 after 2071 steps, step: 0.28777E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1775802290E-04 after 2072 steps, step: 0.12057E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1453234367E-04 after 2073 steps, step: 0.14060E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1714756267E-04 after 2074 steps, step: 0.17606E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2707074194E-04 after 2075 steps, step: 0.24587E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2322277378E-04 after 2076 steps, step: 0.43479E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1731569953E-04 after 2077 steps, step: 0.70254E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1575099910E-04 after 2078 steps, step: 0.72939E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1975614511E-04 after 2079 steps, step: 0.10365E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3530134128E-04 after 2080 steps, step: 0.34125E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1427730368E-04 after 2081 steps, step: 0.61607E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1529773762E-04 after 2082 steps, step: 0.89533E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1726787783E-04 after 2083 steps, step: 0.13180E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3327137715E-04 after 2084 steps, step: 0.25179E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2440884472E-04 after 2085 steps, step: 0.27281E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1177659275E-04 after 2086 steps, step: 0.97337E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1307986571E-04 after 2087 steps, step: 0.88458E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1768741933E-04 after 2088 steps, step: 0.76183E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2598663874E-04 after 2089 steps, step: 0.22207E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1598954244E-04 after 2090 steps, step: 0.18977E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1383519348E-04 after 2091 steps, step: 0.10730E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2025771040E-04 after 2092 steps, step: 0.14431E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2765288799E-04 after 2093 steps, step: 0.19909E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1749482825E-04 after 2094 steps, step: 0.64419E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1544504752E-04 after 2095 steps, step: 0.16923E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2013770623E-04 after 2096 steps, step: 0.96050E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1853439956E-04 after 2097 steps, step: 0.21201E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2648963212E-04 after 2098 steps, step: 0.22447E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1912942437E-04 after 2099 steps, step: 0.19420E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1520951066E-04 after 2100 steps, step: 0.10144E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1555237314E-04 after 2101 steps, step: 0.17595E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1807701157E-04 after 2102 steps, step: 0.24481E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5616417772E-04 after 2103 steps, step: 0.58123E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1326657216E-04 after 2104 steps, step: 0.10945E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1167172306E-04 after 2105 steps, step: 0.26212E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1453137680E-04 after 2106 steps, step: 0.14760E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3857480649E-04 after 2107 steps, step: 0.26502E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1583220162E-04 after 2108 steps, step: 0.10849E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1314446729E-04 after 2109 steps, step: 0.12325E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1621596938E-04 after 2110 steps, step: 0.15226E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2663491552E-04 after 2111 steps, step: 0.18844E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1895517406E-04 after 2112 steps, step: 0.20366E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1382243697E-04 after 2113 steps, step: 0.69483E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2366957181E-04 after 2114 steps, step: 0.21871E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3531961129E-04 after 2115 steps, step: 0.21485E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2196591804E-04 after 2116 steps, step: 0.85657E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1868017472E-04 after 2117 steps, step: 0.29855E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1983745610E-04 after 2118 steps, step: 0.16774E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5569544599E-04 after 2119 steps, step: 0.59838E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1857659708E-04 after 2120 steps, step: 0.29041E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1484124986E-04 after 2121 steps, step: 0.71723E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2122133112E-04 after 2122 steps, step: 0.15127E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5396266156E-04 after 2123 steps, step: 0.34400E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2204284021E-04 after 2124 steps, step: 0.48897E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1588536378E-04 after 2125 steps, step: 0.15674E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2000582179E-04 after 2126 steps, step: 0.21838E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2088309724E-04 after 2127 steps, step: 0.26186E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5116552753E-04 after 2128 steps, step: 0.57940E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2049344652E-04 after 2129 steps, step: 0.32172E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1442231406E-04 after 2130 steps, step: 0.12274E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2164021113E-04 after 2131 steps, step: 0.13332E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4029377183E-04 after 2132 steps, step: 0.24261E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2184469253E-04 after 2133 steps, step: 0.12587E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2041749929E-04 after 2134 steps, step: 0.36961E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2114399250E-04 after 2135 steps, step: 0.22586E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3216941257E-04 after 2136 steps, step: 0.51758E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5395640529E-04 after 2137 steps, step: 0.49703E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1649863858E-04 after 2138 steps, step: 0.18048E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1431804886E-04 after 2139 steps, step: 0.75321E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2416186093E-04 after 2140 steps, step: 0.17087E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3863105648E-04 after 2141 steps, step: 0.27416E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2086002850E-04 after 2142 steps, step: 0.18946E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1793819118E-04 after 2143 steps, step: 0.36022E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1993436572E-04 after 2144 steps, step: 0.19695E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5977209040E-04 after 2145 steps, step: 0.48078E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1882152277E-04 after 2146 steps, step: 0.10600E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1523860915E-04 after 2147 steps, step: 0.10982E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1930291380E-04 after 2148 steps, step: 0.14411E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3843212059E-04 after 2149 steps, step: 0.23842E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2289840448E-04 after 2150 steps, step: 0.26217E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1817483526E-04 after 2151 steps, step: 0.34081E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2623044032E-04 after 2152 steps, step: 0.37426E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2930229261E-04 after 2153 steps, step: 0.38756E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2481594756E-04 after 2154 steps, step: 0.15901E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3227111470E-04 after 2155 steps, step: 0.20565E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2364056743E-04 after 2156 steps, step: 0.68419E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2116211511E-04 after 2157 steps, step: 0.71904E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2779957583E-04 after 2158 steps, step: 0.37674E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3630114472E-04 after 2159 steps, step: 0.38520E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1971666705E-04 after 2160 steps, step: 0.97418E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1725169065E-04 after 2161 steps, step: 0.19247E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2157952905E-04 after 2162 steps, step: 0.17701E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4769210779E-04 after 2163 steps, step: 0.33621E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1925086090E-04 after 2164 steps, step: 0.19363E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1480957383E-04 after 2165 steps, step: 0.95172E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1931988128E-04 after 2166 steps, step: 0.16313E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4206105975E-04 after 2167 steps, step: 0.26438E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1773189791E-04 after 2168 steps, step: 0.41666E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1327459231E-04 after 2169 steps, step: 0.11267E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1765148295E-04 after 2170 steps, step: 0.15652E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2008672463E-04 after 2171 steps, step: 0.22083E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6478899376E-04 after 2172 steps, step: 0.47856E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1940770421E-04 after 2173 steps, step: 0.71450E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1275331740E-04 after 2174 steps, step: 0.46863E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1726085551E-04 after 2175 steps, step: 0.13825E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2802140346E-04 after 2176 steps, step: 0.20371E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1801622381E-04 after 2177 steps, step: 0.29190E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1706566125E-04 after 2178 steps, step: 0.23032E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3193542374E-04 after 2179 steps, step: 0.26815E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1562115596E-04 after 2180 steps, step: 0.53038E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1459433958E-04 after 2181 steps, step: 0.42084E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1813196784E-04 after 2182 steps, step: 0.10934E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2232944474E-04 after 2183 steps, step: 0.21860E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3068890915E-04 after 2184 steps, step: 0.37281E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1263627632E-04 after 2185 steps, step: 0.56403E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1422395088E-04 after 2186 steps, step: 0.65336E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1883969341E-04 after 2187 steps, step: 0.10315E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4202437442E-04 after 2188 steps, step: 0.26684E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1588554071E-04 after 2189 steps, step: 0.71938E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1317159788E-04 after 2190 steps, step: 0.69333E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1658164478E-04 after 2191 steps, step: 0.12206E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1797826336E-04 after 2192 steps, step: 0.22487E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6792595013E-04 after 2193 steps, step: 0.44709E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1541270492E-04 after 2194 steps, step: 0.55877E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1079417863E-04 after 2195 steps, step: 0.18385E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1518247939E-04 after 2196 steps, step: 0.90236E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2526677344E-04 after 2197 steps, step: 0.14456E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1808605944E-04 after 2198 steps, step: 0.21383E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1674606840E-04 after 2199 steps, step: 0.22037E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3794198452E-04 after 2200 steps, step: 0.39694E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1809601351E-04 after 2201 steps, step: 0.36873E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1679291877E-04 after 2202 steps, step: 0.41438E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2009679807E-04 after 2203 steps, step: 0.13916E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2680883813E-04 after 2204 steps, step: 0.22495E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2469578800E-04 after 2205 steps, step: 0.39474E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1658707047E-04 after 2206 steps, step: 0.10358E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2028392808E-04 after 2207 steps, step: 0.11986E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2533979966E-04 after 2208 steps, step: 0.13863E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2017326877E-04 after 2209 steps, step: 0.24899E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2708699731E-04 after 2210 steps, step: 0.26022E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1895743292E-04 after 2211 steps, step: 0.15633E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1865381283E-04 after 2212 steps, step: 0.12195E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3088579262E-04 after 2213 steps, step: 0.24701E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2173432815E-04 after 2214 steps, step: 0.23345E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1677641986E-04 after 2215 steps, step: 0.90585E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1974563200E-04 after 2216 steps, step: 0.23331E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3264027784E-04 after 2217 steps, step: 0.26430E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1857048957E-04 after 2218 steps, step: 0.72922E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1546846221E-04 after 2219 steps, step: 0.15296E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1762297888E-04 after 2220 steps, step: 0.12226E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4410928411E-04 after 2221 steps, step: 0.34448E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1720769271E-04 after 2222 steps, step: 0.17616E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1464068330E-04 after 2223 steps, step: 0.61285E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1693848792E-04 after 2224 steps, step: 0.15140E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2301186885E-04 after 2225 steps, step: 0.22740E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4167875254E-04 after 2226 steps, step: 0.52239E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1537940347E-04 after 2227 steps, step: 0.71707E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1625545604E-04 after 2228 steps, step: 0.10079E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1950302992E-04 after 2229 steps, step: 0.18344E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4754327673E-04 after 2230 steps, step: 0.35109E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1805701632E-04 after 2231 steps, step: 0.14712E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1393662773E-04 after 2232 steps, step: 0.95396E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1745307936E-04 after 2233 steps, step: 0.15618E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2523314613E-04 after 2234 steps, step: 0.20965E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2493269403E-04 after 2235 steps, step: 0.32657E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1496991561E-04 after 2236 steps, step: 0.86720E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1922614786E-04 after 2237 steps, step: 0.15542E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2329986739E-04 after 2238 steps, step: 0.16975E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3295476295E-04 after 2239 steps, step: 0.45646E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1669069766E-04 after 2240 steps, step: 0.20784E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1841777246E-04 after 2241 steps, step: 0.13153E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2367694777E-04 after 2242 steps, step: 0.18572E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4040317221E-04 after 2243 steps, step: 0.39873E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1979879416E-04 after 2244 steps, step: 0.10319E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1648085644E-04 after 2245 steps, step: 0.11881E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1965049867E-04 after 2246 steps, step: 0.12510E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3748724026E-04 after 2247 steps, step: 0.28737E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1785148923E-04 after 2248 steps, step: 0.16234E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1480930998E-04 after 2249 steps, step: 0.11311E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1759992876E-04 after 2250 steps, step: 0.13246E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2716320863E-04 after 2251 steps, step: 0.20815E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1904823433E-04 after 2252 steps, step: 0.23880E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1390207241E-04 after 2253 steps, step: 0.12529E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2289605041E-04 after 2254 steps, step: 0.21976E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2422201874E-04 after 2255 steps, step: 0.14981E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1687847837E-04 after 2256 steps, step: 0.54534E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1555073070E-04 after 2257 steps, step: 0.23432E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2085371140E-04 after 2258 steps, step: 0.12691E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1842466244E-04 after 2259 steps, step: 0.15901E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3947027417E-04 after 2260 steps, step: 0.39581E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1452596656E-04 after 2261 steps, step: 0.15507E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1261256871E-04 after 2262 steps, step: 0.44607E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1938500893E-04 after 2263 steps, step: 0.13045E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4058008839E-04 after 2264 steps, step: 0.34637E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1503895795E-04 after 2265 steps, step: 0.32478E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1080812177E-04 after 2266 steps, step: 0.10252E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1502602483E-04 after 2267 steps, step: 0.19749E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1803256517E-04 after 2268 steps, step: 0.20728E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4802915890E-04 after 2269 steps, step: 0.48897E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1212477497E-04 after 2270 steps, step: 0.18165E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1114613777E-04 after 2271 steps, step: 0.63739E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1555395538E-04 after 2272 steps, step: 0.76650E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2642262159E-04 after 2273 steps, step: 0.17791E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1724050372E-04 after 2274 steps, step: 0.27075E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1256399316E-04 after 2275 steps, step: 0.17662E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1996438403E-04 after 2276 steps, step: 0.26905E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1984887995E-04 after 2277 steps, step: 0.14978E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1639094457E-04 after 2278 steps, step: 0.12142E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2656860646E-04 after 2279 steps, step: 0.29162E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1851135545E-04 after 2280 steps, step: 0.12156E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1533026638E-04 after 2281 steps, step: 0.33934E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1875392837E-04 after 2282 steps, step: 0.24763E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2756680960E-04 after 2283 steps, step: 0.20162E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1554705095E-04 after 2284 steps, step: 0.27629E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1256720053E-04 after 2285 steps, step: 0.11048E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1592474344E-04 after 2286 steps, step: 0.11255E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1751851701E-04 after 2287 steps, step: 0.23780E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8462163925E-04 after 2288 steps, step: 0.49408E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1435484208E-04 after 2289 steps, step: 0.15478E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1044255982E-04 after 2290 steps, step: 0.17850E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1384292141E-04 after 2291 steps, step: 0.12842E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1856798590E-04 after 2292 steps, step: 0.17070E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3101938467E-04 after 2293 steps, step: 0.42355E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1301182197E-04 after 2294 steps, step: 0.39192E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1324320152E-04 after 2295 steps, step: 0.37635E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1676012562E-04 after 2296 steps, step: 0.10846E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3647521114E-04 after 2297 steps, step: 0.30197E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1548354610E-04 after 2298 steps, step: 0.97951E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1232708936E-04 after 2299 steps, step: 0.11646E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1463587761E-04 after 2300 steps, step: 0.13911E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2024824234E-04 after 2301 steps, step: 0.22974E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3179606424E-04 after 2302 steps, step: 0.38868E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1165364363E-04 after 2303 steps, step: 0.96698E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1176150094E-04 after 2304 steps, step: 0.61290E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1443278073E-04 after 2305 steps, step: 0.73343E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2591159637E-04 after 2306 steps, step: 0.21045E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1690886263E-04 after 2307 steps, step: 0.26018E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1159160886E-04 after 2308 steps, step: 0.11210E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1774062456E-04 after 2309 steps, step: 0.22241E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2006943819E-04 after 2310 steps, step: 0.13029E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1665577599E-04 after 2311 steps, step: 0.67269E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2322805941E-04 after 2312 steps, step: 0.28570E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3091995327E-04 after 2313 steps, step: 0.20077E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1532747028E-04 after 2314 steps, step: 0.33029E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1138340140E-04 after 2315 steps, step: 0.66842E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1588480476E-04 after 2316 steps, step: 0.15419E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1640247176E-04 after 2317 steps, step: 0.20423E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5300592836E-04 after 2318 steps, step: 0.41557E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1349668256E-04 after 2319 steps, step: 0.10878E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9105448821E-05 after 2320 steps, step: 0.46041E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1233253925E-04 after 2321 steps, step: 0.12046E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1691431102E-04 after 2322 steps, step: 0.16733E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3431024701E-04 after 2323 steps, step: 0.49570E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1264225586E-04 after 2324 steps, step: 0.10552E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1267825966E-04 after 2325 steps, step: 0.88011E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1556318392E-04 after 2326 steps, step: 0.16540E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4705516276E-04 after 2327 steps, step: 0.39729E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1480654914E-04 after 2328 steps, step: 0.57682E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1093652211E-04 after 2329 steps, step: 0.80375E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1352231685E-04 after 2330 steps, step: 0.15849E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1507401356E-04 after 2331 steps, step: 0.19756E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5890254199E-04 after 2332 steps, step: 0.50830E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1267117739E-04 after 2333 steps, step: 0.13510E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9943332834E-05 after 2334 steps, step: 0.63829E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1372472824E-04 after 2335 steps, step: 0.17966E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2645256040E-04 after 2336 steps, step: 0.25839E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1453977712E-04 after 2337 steps, step: 0.17946E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1048013923E-04 after 2338 steps, step: 0.16623E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1293175020E-04 after 2339 steps, step: 0.13449E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2389922400E-04 after 2340 steps, step: 0.22765E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1368326048E-04 after 2341 steps, step: 0.75452E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1173026136E-04 after 2342 steps, step: 0.80405E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1456705857E-04 after 2343 steps, step: 0.93239E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2403748952E-04 after 2344 steps, step: 0.20386E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1443864720E-04 after 2345 steps, step: 0.10430E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1315320951E-04 after 2346 steps, step: 0.17550E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1436222191E-04 after 2347 steps, step: 0.16010E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3428217754E-04 after 2348 steps, step: 0.33459E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1314056300E-04 after 2349 steps, step: 0.53373E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1079969845E-04 after 2350 steps, step: 0.37322E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1239051625E-04 after 2351 steps, step: 0.76441E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1784391885E-04 after 2352 steps, step: 0.13835E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1477464781E-04 after 2353 steps, step: 0.24911E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1117728948E-04 after 2354 steps, step: 0.11788E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1476963557E-04 after 2355 steps, step: 0.19232E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2336180625E-04 after 2356 steps, step: 0.16672E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1565523419E-04 after 2357 steps, step: 0.11263E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1325210020E-04 after 2358 steps, step: 0.19200E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1679032045E-04 after 2359 steps, step: 0.14109E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1638061312E-04 after 2360 steps, step: 0.23964E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2846355240E-04 after 2361 steps, step: 0.31648E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1211490336E-04 after 2362 steps, step: 0.95617E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1189389169E-04 after 2363 steps, step: 0.74723E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1477577755E-04 after 2364 steps, step: 0.14949E-04 mylbfgs> Energy and RMS force= -1036.114655 0.3035447066E-04 after 2365 steps, step: 0.31507E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1396458261E-04 after 2366 steps, step: 0.20991E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1107342604E-04 after 2367 steps, step: 0.10378E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1435655597E-04 after 2368 steps, step: 0.15378E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2218320498E-04 after 2369 steps, step: 0.20774E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1448806239E-04 after 2370 steps, step: 0.22313E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1085020761E-04 after 2371 steps, step: 0.13555E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1851598689E-04 after 2372 steps, step: 0.18105E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1797319910E-04 after 2373 steps, step: 0.14763E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1280991811E-04 after 2374 steps, step: 0.66703E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1415625594E-04 after 2375 steps, step: 0.23329E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1701389479E-04 after 2376 steps, step: 0.12561E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1470539434E-04 after 2377 steps, step: 0.83457E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2324666087E-04 after 2378 steps, step: 0.33799E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1617274328E-04 after 2379 steps, step: 0.74503E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1145614612E-04 after 2380 steps, step: 0.51390E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9033245301E-05 after 2381 steps, step: 0.17780E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1624526150E-04 after 2382 steps, step: 0.16823E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1167479112E-04 after 2383 steps, step: 0.14616E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1157543857E-04 after 2384 steps, step: 0.23419E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1560711060E-04 after 2385 steps, step: 0.15065E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9634874390E-05 after 2386 steps, step: 0.43579E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8000497051E-05 after 2387 steps, step: 0.87924E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9704143325E-05 after 2388 steps, step: 0.79999E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1750403065E-04 after 2389 steps, step: 0.24628E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8806669560E-05 after 2390 steps, step: 0.98217E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8229650946E-05 after 2391 steps, step: 0.65649E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9717265625E-05 after 2392 steps, step: 0.10985E-04 mylbfgs> Energy and RMS force= -1036.114655 0.2177008711E-04 after 2393 steps, step: 0.16120E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8369289922E-05 after 2394 steps, step: 0.32883E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6220481424E-05 after 2395 steps, step: 0.39867E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7766751625E-05 after 2396 steps, step: 0.54590E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8733310993E-05 after 2397 steps, step: 0.92761E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3318918195E-04 after 2398 steps, step: 0.22284E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7730633179E-05 after 2399 steps, step: 0.27779E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5785661267E-05 after 2400 steps, step: 0.32501E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7834449248E-05 after 2401 steps, step: 0.10379E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1049069152E-04 after 2402 steps, step: 0.10697E-04 mylbfgs> Energy and RMS force= -1036.114655 0.1372081916E-04 after 2403 steps, step: 0.24731E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7027682214E-05 after 2404 steps, step: 0.23198E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7763782054E-05 after 2405 steps, step: 0.29729E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9504921226E-05 after 2406 steps, step: 0.50105E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1377686841E-04 after 2407 steps, step: 0.11889E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6521804315E-05 after 2408 steps, step: 0.38996E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6913488628E-05 after 2409 steps, step: 0.46530E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8161258476E-05 after 2410 steps, step: 0.54127E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2133082130E-04 after 2411 steps, step: 0.14453E-04 mylbfgs> Energy and RMS force= -1036.114655 0.7413809833E-05 after 2412 steps, step: 0.28002E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5805614079E-05 after 2413 steps, step: 0.23895E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7615805864E-05 after 2414 steps, step: 0.52012E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9592162486E-05 after 2415 steps, step: 0.87890E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1539412577E-04 after 2416 steps, step: 0.18638E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6016243411E-05 after 2417 steps, step: 0.29835E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6470069301E-05 after 2418 steps, step: 0.30786E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7758959924E-05 after 2419 steps, step: 0.52465E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1929255627E-04 after 2420 steps, step: 0.10326E-04 mylbfgs> Energy and RMS force= -1036.114655 0.6589772351E-05 after 2421 steps, step: 0.37347E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4906694827E-05 after 2422 steps, step: 0.25068E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6570977806E-05 after 2423 steps, step: 0.43622E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7663456314E-05 after 2424 steps, step: 0.62315E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2431972274E-04 after 2425 steps, step: 0.15518E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5914298664E-05 after 2426 steps, step: 0.28488E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4674471665E-05 after 2427 steps, step: 0.13691E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6585592735E-05 after 2428 steps, step: 0.37957E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8246065278E-05 after 2429 steps, step: 0.61990E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1931346664E-04 after 2430 steps, step: 0.16703E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5365653654E-05 after 2431 steps, step: 0.20437E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4598012104E-05 after 2432 steps, step: 0.21578E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5982817006E-05 after 2433 steps, step: 0.56216E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9080513100E-05 after 2434 steps, step: 0.86405E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7418204142E-05 after 2435 steps, step: 0.12261E-04 mylbfgs> Energy and RMS force= -1036.114655 0.5360139575E-05 after 2436 steps, step: 0.43374E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7905360605E-05 after 2437 steps, step: 0.83779E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8461071026E-05 after 2438 steps, step: 0.44482E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6749710852E-05 after 2439 steps, step: 0.42188E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9348231678E-05 after 2440 steps, step: 0.11399E-04 mylbfgs> Energy and RMS force= -1036.114655 0.8716177752E-05 after 2441 steps, step: 0.51568E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6688237229E-05 after 2442 steps, step: 0.15562E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5957969058E-05 after 2443 steps, step: 0.85714E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9165114031E-05 after 2444 steps, step: 0.52190E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7426902850E-05 after 2445 steps, step: 0.42128E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1035517378E-04 after 2446 steps, step: 0.13449E-04 mylbfgs> Energy and RMS force= -1036.114655 0.9643074464E-05 after 2447 steps, step: 0.61139E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5804367257E-05 after 2448 steps, step: 0.13830E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4636667961E-05 after 2449 steps, step: 0.32311E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5540097285E-05 after 2450 steps, step: 0.55868E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1253727428E-04 after 2451 steps, step: 0.10823E-04 mylbfgs> Energy and RMS force= -1036.114655 0.4708224494E-05 after 2452 steps, step: 0.76684E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3650432004E-05 after 2453 steps, step: 0.23774E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4800577142E-05 after 2454 steps, step: 0.30441E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1035533378E-04 after 2455 steps, step: 0.54690E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4818520047E-05 after 2456 steps, step: 0.94816E-06 mylbfgs> Energy and RMS force= -1036.114655 0.3644165250E-05 after 2457 steps, step: 0.19327E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4362027063E-05 after 2458 steps, step: 0.26386E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5895438991E-05 after 2459 steps, step: 0.50549E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1076348015E-04 after 2460 steps, step: 0.99675E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3814293064E-05 after 2461 steps, step: 0.13266E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3884262965E-05 after 2462 steps, step: 0.92751E-06 mylbfgs> Energy and RMS force= -1036.114655 0.5313651562E-05 after 2463 steps, step: 0.25630E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1112690458E-04 after 2464 steps, step: 0.54367E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4773304559E-05 after 2465 steps, step: 0.30862E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3872211831E-05 after 2466 steps, step: 0.30721E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4686978534E-05 after 2467 steps, step: 0.35846E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6759677611E-05 after 2468 steps, step: 0.61072E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7805437350E-05 after 2469 steps, step: 0.92699E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3758928916E-05 after 2470 steps, step: 0.13791E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4313962079E-05 after 2471 steps, step: 0.19621E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5287565641E-05 after 2472 steps, step: 0.24735E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1215995062E-04 after 2473 steps, step: 0.82679E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4492499208E-05 after 2474 steps, step: 0.35395E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3694596656E-05 after 2475 steps, step: 0.23448E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4554530268E-05 after 2476 steps, step: 0.36902E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5791883010E-05 after 2477 steps, step: 0.44539E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8582540840E-05 after 2478 steps, step: 0.81411E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3604574025E-05 after 2479 steps, step: 0.10290E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3971936243E-05 after 2480 steps, step: 0.13067E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4846534128E-05 after 2481 steps, step: 0.22164E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1024159870E-04 after 2482 steps, step: 0.63277E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4232251532E-05 after 2483 steps, step: 0.43448E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3443244823E-05 after 2484 steps, step: 0.31452E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4684945611E-05 after 2485 steps, step: 0.43755E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5953891338E-05 after 2486 steps, step: 0.45913E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8908896251E-05 after 2487 steps, step: 0.82052E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4070937084E-05 after 2488 steps, step: 0.16538E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4553487186E-05 after 2489 steps, step: 0.19810E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5464606216E-05 after 2490 steps, step: 0.25356E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1198770106E-04 after 2491 steps, step: 0.73964E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4374084763E-05 after 2492 steps, step: 0.26257E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3413662198E-05 after 2493 steps, step: 0.28630E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4386125918E-05 after 2494 steps, step: 0.39785E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4720004169E-05 after 2495 steps, step: 0.42002E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1676123379E-04 after 2496 steps, step: 0.86445E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3542117369E-05 after 2497 steps, step: 0.26348E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2721135611E-05 after 2498 steps, step: 0.11317E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3842785203E-05 after 2499 steps, step: 0.17422E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4678887357E-05 after 2500 steps, step: 0.29524E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8455045764E-05 after 2501 steps, step: 0.83570E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3202793399E-05 after 2502 steps, step: 0.14144E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3554320472E-05 after 2503 steps, step: 0.15965E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4472745956E-05 after 2504 steps, step: 0.29276E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9565553910E-05 after 2505 steps, step: 0.61826E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3867804790E-05 after 2506 steps, step: 0.34643E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2844973050E-05 after 2507 steps, step: 0.22596E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3578387724E-05 after 2508 steps, step: 0.29262E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4507313031E-05 after 2509 steps, step: 0.38755E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5992280030E-05 after 2510 steps, step: 0.73675E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2816600206E-05 after 2511 steps, step: 0.12859E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3386141947E-05 after 2512 steps, step: 0.16737E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4024240123E-05 after 2513 steps, step: 0.23792E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1073322809E-04 after 2514 steps, step: 0.72024E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3355447255E-05 after 2515 steps, step: 0.19409E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2511499112E-05 after 2516 steps, step: 0.15281E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3241401484E-05 after 2517 steps, step: 0.27244E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3884252552E-05 after 2518 steps, step: 0.31434E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7034174491E-05 after 2519 steps, step: 0.72165E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2822308028E-05 after 2520 steps, step: 0.19389E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3182762335E-05 after 2521 steps, step: 0.25147E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3727519277E-05 after 2522 steps, step: 0.35072E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7499970855E-05 after 2523 steps, step: 0.61279E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3292397494E-05 after 2524 steps, step: 0.44710E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2720894631E-05 after 2525 steps, step: 0.20631E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3956122560E-05 after 2526 steps, step: 0.33985E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6281415028E-05 after 2527 steps, step: 0.42601E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3486076999E-05 after 2528 steps, step: 0.18722E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2818313657E-05 after 2529 steps, step: 0.39708E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3209240227E-05 after 2530 steps, step: 0.23579E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7323299108E-05 after 2531 steps, step: 0.67095E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2772379031E-05 after 2532 steps, step: 0.25148E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2318358920E-05 after 2533 steps, step: 0.87174E-06 mylbfgs> Energy and RMS force= -1036.114655 0.3137275157E-05 after 2534 steps, step: 0.19089E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5403428762E-05 after 2535 steps, step: 0.30566E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3183800198E-05 after 2536 steps, step: 0.24621E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2452334231E-05 after 2537 steps, step: 0.38970E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3155211525E-05 after 2538 steps, step: 0.22980E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4794746664E-05 after 2539 steps, step: 0.43923E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2930254933E-05 after 2540 steps, step: 0.25416E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2588254625E-05 after 2541 steps, step: 0.24406E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3339977151E-05 after 2542 steps, step: 0.32731E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4745536451E-05 after 2543 steps, step: 0.41411E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3170852516E-05 after 2544 steps, step: 0.22460E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2770836203E-05 after 2545 steps, step: 0.31113E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3792069713E-05 after 2546 steps, step: 0.21710E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3494328440E-05 after 2547 steps, step: 0.23187E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4467962130E-05 after 2548 steps, step: 0.47937E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3337509516E-05 after 2549 steps, step: 0.34858E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2555006651E-05 after 2550 steps, step: 0.94862E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2800383880E-05 after 2551 steps, step: 0.26400E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4589425848E-05 after 2552 steps, step: 0.31304E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2834080633E-05 after 2553 steps, step: 0.17764E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2441079082E-05 after 2554 steps, step: 0.30424E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2854125396E-05 after 2555 steps, step: 0.17119E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3957710158E-05 after 2556 steps, step: 0.38131E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3609123031E-05 after 2557 steps, step: 0.19883E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2693531873E-05 after 2558 steps, step: 0.10056E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2822001117E-05 after 2559 steps, step: 0.14995E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3626709516E-05 after 2560 steps, step: 0.25116E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2900632035E-05 after 2561 steps, step: 0.39028E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2986432481E-05 after 2562 steps, step: 0.31867E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2968507930E-05 after 2563 steps, step: 0.23355E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2726290617E-05 after 2564 steps, step: 0.14626E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2973607988E-05 after 2565 steps, step: 0.19763E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3618177353E-05 after 2566 steps, step: 0.20907E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2719033239E-05 after 2567 steps, step: 0.13211E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2548058990E-05 after 2568 steps, step: 0.27134E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3685094823E-05 after 2569 steps, step: 0.27272E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2752294266E-05 after 2570 steps, step: 0.21775E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2809697978E-05 after 2571 steps, step: 0.34221E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4055828010E-05 after 2572 steps, step: 0.30881E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2700710948E-05 after 2573 steps, step: 0.17489E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2642110283E-05 after 2574 steps, step: 0.28491E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3271315695E-05 after 2575 steps, step: 0.27742E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3561873448E-05 after 2576 steps, step: 0.48715E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3232766015E-05 after 2577 steps, step: 0.36357E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2849446231E-05 after 2578 steps, step: 0.22063E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3408513029E-05 after 2579 steps, step: 0.22845E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4108244676E-05 after 2580 steps, step: 0.26036E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2840236633E-05 after 2581 steps, step: 0.17891E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3007043456E-05 after 2582 steps, step: 0.28547E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3924734901E-05 after 2583 steps, step: 0.29809E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2982094059E-05 after 2584 steps, step: 0.30637E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3294326392E-05 after 2585 steps, step: 0.46646E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3602616818E-05 after 2586 steps, step: 0.27782E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2984027529E-05 after 2587 steps, step: 0.12753E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3311523385E-05 after 2588 steps, step: 0.31359E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3795438818E-05 after 2589 steps, step: 0.23965E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3168896619E-05 after 2590 steps, step: 0.19661E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3962236611E-05 after 2591 steps, step: 0.52858E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3876771133E-05 after 2592 steps, step: 0.27469E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2722934624E-05 after 2593 steps, step: 0.45459E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2433872617E-05 after 2594 steps, step: 0.22542E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3015136058E-05 after 2595 steps, step: 0.21816E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2798751840E-05 after 2596 steps, step: 0.44703E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3340045990E-05 after 2597 steps, step: 0.29574E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2771313241E-05 after 2598 steps, step: 0.24959E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3156952913E-05 after 2599 steps, step: 0.31650E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3004548191E-05 after 2600 steps, step: 0.27077E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2222063149E-05 after 2601 steps, step: 0.14197E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2294798396E-05 after 2602 steps, step: 0.29638E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3304584359E-05 after 2603 steps, step: 0.25582E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2158733715E-05 after 2604 steps, step: 0.17761E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2058021861E-05 after 2605 steps, step: 0.25384E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2633602222E-05 after 2606 steps, step: 0.17379E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2635263796E-05 after 2607 steps, step: 0.30409E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4422753715E-05 after 2608 steps, step: 0.37525E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2065870671E-05 after 2609 steps, step: 0.13877E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2026145277E-05 after 2610 steps, step: 0.14377E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2452432648E-05 after 2611 steps, step: 0.25260E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4403107299E-05 after 2612 steps, step: 0.58081E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2513947513E-05 after 2613 steps, step: 0.52252E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1799741151E-05 after 2614 steps, step: 0.15252E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2474802421E-05 after 2615 steps, step: 0.30415E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3098928432E-05 after 2616 steps, step: 0.34402E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2440155856E-05 after 2617 steps, step: 0.34326E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3900110418E-05 after 2618 steps, step: 0.69362E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2291943427E-05 after 2619 steps, step: 0.15967E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2092702782E-05 after 2620 steps, step: 0.59236E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2741231720E-05 after 2621 steps, step: 0.29838E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5252929297E-05 after 2622 steps, step: 0.35795E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2244206948E-05 after 2623 steps, step: 0.49666E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1617783105E-05 after 2624 steps, step: 0.91716E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2321262742E-05 after 2625 steps, step: 0.20636E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2512954142E-05 after 2626 steps, step: 0.29783E-05 mylbfgs> Energy and RMS force= -1036.114655 0.8764831811E-05 after 2627 steps, step: 0.72544E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2287515153E-05 after 2628 steps, step: 0.73383E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1463918677E-05 after 2629 steps, step: 0.79987E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2074137048E-05 after 2630 steps, step: 0.26180E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2243399109E-05 after 2631 steps, step: 0.33024E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1177552111E-04 after 2632 steps, step: 0.85668E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2076653338E-05 after 2633 steps, step: 0.96998E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1454316145E-05 after 2634 steps, step: 0.37728E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1797432677E-05 after 2635 steps, step: 0.20207E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2224372019E-05 after 2636 steps, step: 0.25233E-05 mylbfgs> Energy and RMS force= -1036.114655 0.7363119875E-05 after 2637 steps, step: 0.82340E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1860701094E-05 after 2638 steps, step: 0.13531E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1644184487E-05 after 2639 steps, step: 0.47955E-06 mylbfgs> Energy and RMS force= -1036.114655 0.2232627366E-05 after 2640 steps, step: 0.16734E-05 mylbfgs> Energy and RMS force= -1036.114655 0.5708553093E-05 after 2641 steps, step: 0.36917E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2172429052E-05 after 2642 steps, step: 0.10352E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1615682951E-05 after 2643 steps, step: 0.14743E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2016018491E-05 after 2644 steps, step: 0.21653E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2293688741E-05 after 2645 steps, step: 0.29323E-05 mylbfgs> Energy and RMS force= -1036.114655 0.9614812790E-05 after 2646 steps, step: 0.73535E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1836464674E-05 after 2647 steps, step: 0.23226E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1430527829E-05 after 2648 steps, step: 0.44114E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1816182734E-05 after 2649 steps, step: 0.13437E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2232026690E-05 after 2650 steps, step: 0.23097E-05 mylbfgs> Energy and RMS force= -1036.114655 0.6747158023E-05 after 2651 steps, step: 0.62398E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1600910577E-05 after 2652 steps, step: 0.10815E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1383351127E-05 after 2653 steps, step: 0.69925E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1860952537E-05 after 2654 steps, step: 0.26107E-05 mylbfgs> Energy and RMS force= -1036.114655 0.4194633310E-05 after 2655 steps, step: 0.38978E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1959343845E-05 after 2656 steps, step: 0.21914E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1491393355E-05 after 2657 steps, step: 0.21042E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1798942059E-05 after 2658 steps, step: 0.19971E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2751076673E-05 after 2659 steps, step: 0.31538E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2275961203E-05 after 2660 steps, step: 0.37962E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1412208216E-05 after 2661 steps, step: 0.76268E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1735253790E-05 after 2662 steps, step: 0.17501E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2598074945E-05 after 2663 steps, step: 0.14906E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1904342464E-05 after 2664 steps, step: 0.18963E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2237851881E-05 after 2665 steps, step: 0.33805E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2689564812E-05 after 2666 steps, step: 0.26075E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1891001474E-05 after 2667 steps, step: 0.60390E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1654308913E-05 after 2668 steps, step: 0.25227E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2272304941E-05 after 2669 steps, step: 0.22645E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1903398429E-05 after 2670 steps, step: 0.34938E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2427192078E-05 after 2671 steps, step: 0.28270E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1938210411E-05 after 2672 steps, step: 0.24857E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1552797502E-05 after 2673 steps, step: 0.11101E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1694084298E-05 after 2674 steps, step: 0.22429E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2739592401E-05 after 2675 steps, step: 0.28402E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1554312846E-05 after 2676 steps, step: 0.14170E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1347678948E-05 after 2677 steps, step: 0.24248E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1558746802E-05 after 2678 steps, step: 0.16331E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2997771881E-05 after 2679 steps, step: 0.38103E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1370870023E-05 after 2680 steps, step: 0.10859E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1218409034E-05 after 2681 steps, step: 0.45356E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1520270614E-05 after 2682 steps, step: 0.10335E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2869277127E-05 after 2683 steps, step: 0.28115E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1446392523E-05 after 2684 steps, step: 0.15687E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1122873069E-05 after 2685 steps, step: 0.21955E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1385618682E-05 after 2686 steps, step: 0.18220E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1751605117E-05 after 2687 steps, step: 0.26800E-05 mylbfgs> Energy and RMS force= -1036.114655 0.3610703286E-05 after 2688 steps, step: 0.43553E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1173706675E-05 after 2689 steps, step: 0.13931E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1067476933E-05 after 2690 steps, step: 0.10911E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1470376369E-05 after 2691 steps, step: 0.14134E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2179046136E-05 after 2692 steps, step: 0.21144E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1515128781E-05 after 2693 steps, step: 0.28853E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1043771930E-05 after 2694 steps, step: 0.12304E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1514318452E-05 after 2695 steps, step: 0.17123E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1689704143E-05 after 2696 steps, step: 0.14918E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1334366965E-05 after 2697 steps, step: 0.19270E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1945873342E-05 after 2698 steps, step: 0.48255E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1679354517E-05 after 2699 steps, step: 0.22395E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1292777643E-05 after 2700 steps, step: 0.41560E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1271790487E-05 after 2701 steps, step: 0.21691E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1833629075E-05 after 2702 steps, step: 0.14615E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1363685452E-05 after 2703 steps, step: 0.58120E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1079265325E-05 after 2704 steps, step: 0.24226E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1352157969E-05 after 2705 steps, step: 0.99334E-06 mylbfgs> Energy and RMS force= -1036.114655 0.1196228273E-05 after 2706 steps, step: 0.19921E-05 mylbfgs> Energy and RMS force= -1036.114655 0.2937506910E-05 after 2707 steps, step: 0.25749E-05 mylbfgs> Energy and RMS force= -1036.114655 0.1249470000E-05 after 2708 steps, step: 0.93327E-06 mylbfgs> Energy and RMS force= -1036.114655 0.9777393071E-06 after 2709 steps, step: 0.91690E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0005927947 mylbfgs> Final energy is -1036.1146549214268 Minus side of path: 2710 steps. Energy= -1036.114655 time= 149.33 path> number of entries in EofS file= 5468 Frames will be dumped to points.path.xyz with probability 0.3628/ 0.3691 steps on the plus/minus sides Transition state will be frame number 421 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1038.3309922 2.4685 -1035.8624467 0.25221 -1036.1146549 38.249 20.097 8.194 54.432 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921426791 RMS= 0.000000977739307 minpermdist> initial energy for structure B= -1036.114654921691681 RMS= 0.000000885821861 minpermdist> Initial distance before standard orientation= 0.1930742116E-03 minpermdist> final energy for structure A= -1036.114654921427245 RMS= 0.000000977739982 minpermdist> final energy for structure B= -1036.114654921691681 RMS= 0.000000885821861 *NEW* (Placed in 7) Known (#6) align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216026971 RMS= 0.000000960973902 minpermdist> initial energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 minpermdist> Initial distance before standard orientation= 69.14062934 minpermdist> final energy for structure A= -1038.330992216044933 RMS= 0.000000960974298 minpermdist> final energy for structure B= -1046.427329146356897 RMS= 0.000000975785850 addnewmin> distance from MINPERMDIST/NEWMINDIST= 69.10048786 for 1 and 7 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216044933 RMS= 0.000000960974298 minpermdist> initial energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> Initial distance before standard orientation= 50.00076358 minpermdist> final energy for structure A= -1038.330992216051754 RMS= 0.000000960974790 minpermdist> final energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 addnewmin> distance from MINPERMDIST/NEWMINDIST= 49.88817306 for 2 and 7 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216051754 RMS= 0.000000960974790 minpermdist> initial energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 minpermdist> Initial distance before standard orientation= 67.16516445 minpermdist> final energy for structure A= -1038.330992216029927 RMS= 0.000000960975329 minpermdist> final energy for structure B= -1046.325073572337487 RMS= 0.000000898371738 addnewmin> distance from MINPERMDIST/NEWMINDIST= 67.16516445 for 3 and 7 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216029927 RMS= 0.000000960975329 minpermdist> initial energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 minpermdist> Initial distance before standard orientation= 24.53580251 minpermdist> final energy for structure A= -1038.330992216037657 RMS= 0.000000960975309 minpermdist> final energy for structure B= -1037.266614999654621 RMS= 0.000000960940876 addnewmin> distance from MINPERMDIST/NEWMINDIST= 24.53580251 for 4 and 7 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216037657 RMS= 0.000000960975309 minpermdist> initial energy for structure B= -1037.105357449498342 RMS= 0.000000978661647 minpermdist> Initial distance before standard orientation= 24.58061678 minpermdist> final energy for structure A= -1038.330992216034019 RMS= 0.000000960974476 minpermdist> final energy for structure B= -1037.105357449498342 RMS= 0.000000978661647 addnewmin> distance from MINPERMDIST/NEWMINDIST= 24.58061678 for 5 and 7 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216034019 RMS= 0.000000960974476 minpermdist> initial energy for structure B= -1036.114654921691681 RMS= 0.000000885821861 minpermdist> Initial distance before standard orientation= 20.09518055 minpermdist> final energy for structure A= -1038.330992216026971 RMS= 0.000000960974453 minpermdist> final energy for structure B= -1036.114654921691681 RMS= 0.000000885821861 addnewmin> distance from MINPERMDIST/NEWMINDIST= 20.09518055 for 6 and 7 Unconnected minimum 7 found its way to S set. align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921284910 RMS= 0.000000826340058 minpermdist> initial energy for structure B= -1038.330992216026971 RMS= 0.000000960973902 minpermdist> Initial distance before standard orientation= 20.09525650 minpermdist> final energy for structure A= -1036.114654921280589 RMS= 0.000000826339801 minpermdist> final energy for structure B= -1038.330992216026971 RMS= 0.000000960973902 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654921280589 RMS= 0.000000826339801 minpermdist> initial energy for structure B= -1036.114654921426791 RMS= 0.000000977739307 minpermdist> Initial distance before standard orientation= 0.2444935095E-03 minpermdist> final energy for structure A= -1036.114654921261263 RMS= 0.000000826339647 minpermdist> final energy for structure B= -1036.114654921426791 RMS= 0.000000977739307 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215981723 RMS= 0.000000800054643 minpermdist> initial energy for structure B= -1036.114654921426791 RMS= 0.000000977739307 minpermdist> Initial distance before standard orientation= 20.09519375 minpermdist> final energy for structure A= -1038.330992215979677 RMS= 0.000000800054521 minpermdist> final energy for structure B= -1036.114654921426791 RMS= 0.000000977739307 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215979677 RMS= 0.000000800054521 minpermdist> initial energy for structure B= -1038.330992216026971 RMS= 0.000000960973902 minpermdist> Initial distance before standard orientation= 0.5869906400E-04 minpermdist> final energy for structure A= -1038.330992215981041 RMS= 0.000000800054669 minpermdist> final energy for structure B= -1038.330992216026971 RMS= 0.000000960973902 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>> newconnect> initial energy= -1038.330992 RMS force= 0.8000546687E-06 newconnect> ts energy = -1033.804737 RMS force= 0.9250978419E-06 newconnect> final energy = -1034.174861 RMS force= 0.9830856724E-06 newconnect> minimum and transition state coordinates read from file redopoints align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215981041 RMS= 0.000000800054669 minpermdist> initial energy for structure B= -1033.804737295141877 RMS= 0.000000925097842 minpermdist> Initial distance before standard orientation= 46.32428456 minpermdist> final energy for structure A= -1038.330992215982405 RMS= 0.000000800054426 minpermdist> final energy for structure B= -1033.804737295141877 RMS= 0.000000925097842 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> initial energy for structure B= -1033.804737295141877 RMS= 0.000000925097842 minpermdist> Initial distance before standard orientation= 5.278745835 minpermdist> final energy for structure A= -1034.174861299208033 RMS= 0.000000983086162 minpermdist> final energy for structure B= -1033.804737295141877 RMS= 0.000000925097842 tryconnect> Initial distances of transition state to minima are : 46.3242845553 5.2787458354 newneb> Number of atoms or variables = 446 KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.000000000 KeyNEB> Using 1 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Number of iterations: min, max = 0, 0 KeyMin> RMS convergence criterion is set to 0.01 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 newneb> Setting tangent vector and hence initial eigenvector guess to difference between minima newneb> mean image separation is 0.0000 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" NEB coordinates were saved to binary file "neb.out" Time to go through NEB: 7.9989999999270367E-003 time= 0.01 sec (0.01 sec/iteration) Following 1 images are candidates for TS: 1 Index of first candidate is 2 Image energies are -1046.4273291463569 1.0000000000000000E+100 -1034.1748612992051 bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1033.8047372951 kcal/mol potential> RMS force: .9250978419E-06 |gradient|=.3383886007E-04 D,D2,D3,E+,E-,E,RMS= 3.5730 3.5730 3.5729 -1033.80473551 -1033.80473551 -1033.80473730 2.38 predicted gradient component= 0.4854427971E-07 xmylbfgs> Eigenvalue and RMS= 3.572988064 2.376928267 after 0 steps D,D2,D3,E+,E-,E,RMS= 6.6261 6.6261 6.6260 -1033.80473398 -1033.80473398 -1033.80473730 6.31 predicted gradient component= 0.3353761713E-06 xmylbfgs> Eigenvalue, RMS, % change= 6.626148539 6.312610916 46.07745295 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 1.2027 1.2027 1.2027 -1033.80473669 -1033.80473669 -1033.80473730 0.943 predicted gradient component= 0.1545004125E-06 xmylbfgs> Eigenvalue, RMS, % change= 1.202700040 0.9427757989 450.9394129 after 2 steps, step: 0.0524448623 D,D2,D3,E+,E-,E,RMS= 0.98551 0.98554 0.98548 -1033.80473680 -1033.80473680 -1033.80473730 0.601 predicted gradient component= 0.1400621841E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9855411671 0.6011010790 22.03448017 after 3 steps, step: 0.0082685771 D,D2,D3,E+,E-,E,RMS= 0.70664 0.70668 0.70659 -1033.80473694 -1033.80473694 -1033.80473730 0.478 predicted gradient component= 0.2112301445E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7066843942 0.4778675892 39.45987420 after 4 steps, step: 0.0240219499 D,D2,D3,E+,E-,E,RMS= 0.59386 0.59395 0.59377 -1033.80473700 -1033.80473700 -1033.80473730 0.620 predicted gradient component= 0.1620037438E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5939492987 0.6197470185 18.98059241 after 5 steps, step: 0.0158221466 D,D2,D3,E+,E-,E,RMS= 0.48579 0.48583 0.48576 -1033.80473705 -1033.80473705 -1033.80473730 0.420 predicted gradient component= 0.1796252036E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4858267912 0.4199478471 22.25536125 after 6 steps, step: 0.0134500968 D,D2,D3,E+,E-,E,RMS= 0.38385 0.38390 0.38380 -1033.80473710 -1033.80473710 -1033.80473730 0.413 predicted gradient component= 0.1709850039E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3839000298 0.4130848803 26.55033956 after 7 steps, step: 0.0244363256 D,D2,D3,E+,E-,E,RMS= 0.34579 0.34582 0.34575 -1033.80473712 -1033.80473712 -1033.80473730 0.440 predicted gradient component= 0.1357420842E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3458238422 0.4400152338 11.01028411 after 8 steps, step: 0.0135017735 D,D2,D3,E+,E-,E,RMS= 0.31521 0.31526 0.31516 -1033.80473714 -1033.80473714 -1033.80473730 0.246 predicted gradient component= 0.1433591024E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3152595171 0.2458861356 9.694973022 after 9 steps, step: 0.0032923590 D,D2,D3,E+,E-,E,RMS= 0.28135 0.28138 0.28131 -1033.80473715 -1033.80473715 -1033.80473730 0.197 predicted gradient component= 0.1654143489E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2813848756 0.1974480865 12.03854381 after 10 steps, step: 0.0072940463 D,D2,D3,E+,E-,E,RMS= 0.25533 0.25537 0.25528 -1033.80473717 -1033.80473717 -1033.80473730 0.227 predicted gradient component= 0.1704165697E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2553721094 0.2274496109 10.18622050 after 11 steps, step: 0.0091086596 D,D2,D3,E+,E-,E,RMS= 0.24028 0.24029 0.24026 -1033.80473717 -1033.80473718 -1033.80473730 0.609 predicted gradient component= 0.1854232323E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2402909357 0.6091471237 6.276214153 after 12 steps, step: 0.0240036222 D,D2,D3,E+,E-,E,RMS= 0.19572 0.19577 0.19567 -1033.80473720 -1033.80473720 -1033.80473730 0.193 predicted gradient component= 0.1925855031E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1957690344 0.1928293893 22.74205493 after 13 steps, step: 0.0052181981 D,D2,D3,E+,E-,E,RMS= 0.18028 0.18030 0.18026 -1033.80473720 -1033.80473721 -1033.80473730 0.158 predicted gradient component= 0.1772377800E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1803024467 0.1580787703 8.578135200 after 14 steps, step: 0.0043768558 D,D2,D3,E+,E-,E,RMS= 0.15857 0.15856 0.15857 -1033.80473722 -1033.80473722 -1033.80473730 0.175 predicted gradient component= 0.1631406121E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1585633523 0.1746522062 13.71003710 after 15 steps, step: 0.0114947799 D,D2,D3,E+,E-,E,RMS= 0.15024 0.15028 0.15021 -1033.80473722 -1033.80473722 -1033.80473730 0.434 predicted gradient component= 0.1775788405E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1502755083 0.4339968170 5.515099609 after 16 steps, step: 0.0162371234 D,D2,D3,E+,E-,E,RMS= 0.12804 0.12809 0.12799 -1033.80473723 -1033.80473723 -1033.80473730 0.152 predicted gradient component= 0.1655280357E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1280904844 0.1522570525 17.31980644 after 17 steps, step: 0.0042782062 D,D2,D3,E+,E-,E,RMS= 0.11926 0.11931 0.11920 -1033.80473724 -1033.80473724 -1033.80473730 0.111 predicted gradient component= 0.1839453034E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1193075382 0.1106224276 7.361602078 after 18 steps, step: 0.0037227009 D,D2,D3,E+,E-,E,RMS= 0.10993 0.10998 0.10987 -1033.80473724 -1033.80473724 -1033.80473730 0.133 predicted gradient component= 0.1773514668E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1099820636 0.1334576687 8.479086749 after 19 steps, step: 0.0068545223 D,D2,D3,E+,E-,E,RMS= 0.99640E-01 0.99677E-01 0.99602E-01 -1033.80473725 -1033.80473725 -1033.80473730 0.222 predicted gradient component= 0.1813305062E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9967714248E-01 0.2222819806 10.33829908 after 20 steps, step: 0.0102252168 D,D2,D3,E+,E-,E,RMS= 0.91522E-01 0.91537E-01 0.91507E-01 -1033.80473725 -1033.80473725 -1033.80473730 0.133 predicted gradient component= 0.2009983291E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9153653322E-01 0.1333702952 8.893289887 after 21 steps, step: 0.0081127990 D,D2,D3,E+,E-,E,RMS= 0.87590E-01 0.87627E-01 0.87553E-01 -1033.80473725 -1033.80473725 -1033.80473730 0.843E-01 predicted gradient component= 0.1879243428E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8762691513E-01 0.8433327392E-01 4.461663502 after 22 steps, step: 0.0013823805 D,D2,D3,E+,E-,E,RMS= 0.82135E-01 0.82168E-01 0.82102E-01 -1033.80473725 -1033.80473725 -1033.80473730 0.906E-01 predicted gradient component= 0.1919033821E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8216839857E-01 0.9061359876E-01 6.643085005 after 23 steps, step: 0.0037430304 D,D2,D3,E+,E-,E,RMS= 0.75909E-01 0.75972E-01 0.75846E-01 -1033.80473726 -1033.80473726 -1033.80473730 0.861E-01 predicted gradient component= 0.2021351975E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7597175663E-01 0.8614058593E-01 8.156507390 after 24 steps, step: 0.0058912082 D,D2,D3,E+,E-,E,RMS= 0.75913E-01 0.75954E-01 0.75871E-01 -1033.80473726 -1033.80473726 -1033.80473730 0.312 predicted gradient component= 0.2072511052E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7595421066E-01 0.3121144345 0.2310071788E-01 after 25 steps, step: 0.0161987732 D,D2,D3,E+,E-,E,RMS= 0.65232E-01 0.65281E-01 0.65183E-01 -1033.80473726 -1033.80473726 -1033.80473730 0.825E-01 predicted gradient component= 0.2238493835E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6528082323E-01 0.8254791553E-01 16.34995838 after 26 steps, step: 0.0018626728 D,D2,D3,E+,E-,E,RMS= 0.63718E-01 0.63789E-01 0.63648E-01 -1033.80473726 -1033.80473726 -1033.80473730 0.487E-01 predicted gradient component= 0.2097522156E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6378900760E-01 0.4873647982E-01 2.338671943 after 27 steps, step: 0.0009840119 D,D2,D3,E+,E-,E,RMS= 0.62025E-01 0.62059E-01 0.61990E-01 -1033.80473726 -1033.80473726 -1033.80473730 0.520E-01 predicted gradient component= 0.1833768692E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6205941881E-01 0.5201415384E-01 2.786988386 after 28 steps, step: 0.0021629455 D,D2,D3,E+,E-,E,RMS= 0.59350E-01 0.59409E-01 0.59291E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.864E-01 predicted gradient component= 0.2100932761E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5940878459E-01 0.8639404716E-01 4.461687344 after 29 steps, step: 0.0049240093 D,D2,D3,E+,E-,E,RMS= 0.56827E-01 0.56894E-01 0.56760E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.812E-01 predicted gradient component= 0.2168007995E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5689420876E-01 0.8115132795E-01 4.419739522 after 30 steps, step: 0.0075149580 D,D2,D3,E+,E-,E,RMS= 0.54938E-01 0.54973E-01 0.54904E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.500E-01 predicted gradient component= 0.2032720658E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5497253329E-01 0.5002991136E-01 3.495701128 after 31 steps, step: 0.0023454875 D,D2,D3,E+,E-,E,RMS= 0.52904E-01 0.52935E-01 0.52874E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.518E-01 predicted gradient component= 0.2156639312E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5293511605E-01 0.5176207884E-01 3.848895382 after 32 steps, step: 0.0041620707 D,D2,D3,E+,E-,E,RMS= 0.51519E-01 0.51567E-01 0.51471E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.897E-01 predicted gradient component= 0.2422666512E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5156735805E-01 0.8973701420E-01 2.652371689 after 33 steps, step: 0.0051512946 D,D2,D3,E+,E-,E,RMS= 0.49794E-01 0.49848E-01 0.49740E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.507E-01 predicted gradient component= 0.2119122655E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4984752757E-01 0.5069958959E-01 3.450182112 after 34 steps, step: 0.0033752088 D,D2,D3,E+,E-,E,RMS= 0.47998E-01 0.48017E-01 0.47980E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.457E-01 predicted gradient component= 0.2301021595E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4801668652E-01 0.4573411244E-01 3.812926675 after 35 steps, step: 0.0049108942 D,D2,D3,E+,E-,E,RMS= 0.46771E-01 0.46787E-01 0.46755E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.668E-01 predicted gradient component= 0.2394244802E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4678722053E-01 0.6675868787E-01 2.627781635 after 36 steps, step: 0.0042181493 D,D2,D3,E+,E-,E,RMS= 0.45106E-01 0.45148E-01 0.45065E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.502E-01 predicted gradient component= 0.2359001883E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4514807669E-01 0.5016118966E-01 3.630595046 after 37 steps, step: 0.0047041542 D,D2,D3,E+,E-,E,RMS= 0.43270E-01 0.43309E-01 0.43232E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.564E-01 predicted gradient component= 0.2199840310E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4330870541E-01 0.5638119286E-01 4.247116762 after 38 steps, step: 0.0054247531 D,D2,D3,E+,E-,E,RMS= 0.41905E-01 0.41972E-01 0.41838E-01 -1033.80473727 -1033.80473727 -1033.80473730 0.719E-01 predicted gradient component= 0.2353317541E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4197237167E-01 0.7193699139E-01 3.183841386 after 39 steps, step: 0.0062631942 D,D2,D3,E+,E-,E,RMS= 0.40755E-01 0.40777E-01 0.40732E-01 -1033.80473727 -1033.80473728 -1033.80473730 0.398E-01 predicted gradient component= 0.2407887223E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4077737160E-01 0.3981958354E-01 2.930547079 after 40 steps, step: 0.0009691232 D,D2,D3,E+,E-,E,RMS= 0.39648E-01 0.39670E-01 0.39626E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.362E-01 predicted gradient component= 0.2382876119E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3966951658E-01 0.3615587983E-01 2.792711146 after 41 steps, step: 0.0017658147 D,D2,D3,E+,E-,E,RMS= 0.38900E-01 0.38940E-01 0.38860E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.542E-01 predicted gradient component= 0.2254409992E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3894045855E-01 0.5421887950E-01 1.872237940 after 42 steps, step: 0.0023580306 D,D2,D3,E+,E-,E,RMS= 0.37924E-01 0.37945E-01 0.37904E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.375E-01 predicted gradient component= 0.2274873623E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3794452113E-01 0.3748873214E-01 2.624719954 after 43 steps, step: 0.0032374498 D,D2,D3,E+,E-,E,RMS= 0.36643E-01 0.36713E-01 0.36572E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.383E-01 predicted gradient component= 0.2282831701E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3671276731E-01 0.3828170030E-01 3.355110252 after 44 steps, step: 0.0046365206 D,D2,D3,E+,E-,E,RMS= 0.36157E-01 0.36226E-01 0.36088E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.102 predicted gradient component= 0.2327169568E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3622556566E-01 0.1020861819 1.344911074 after 45 steps, step: 0.0089535517 D,D2,D3,E+,E-,E,RMS= 0.34807E-01 0.34825E-01 0.34789E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.372E-01 predicted gradient component= 0.2023625711E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3482502339E-01 0.3716172276E-01 4.021654926 after 46 steps, step: 0.0008145359 D,D2,D3,E+,E-,E,RMS= 0.34277E-01 0.34305E-01 0.34249E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.325E-01 predicted gradient component= 0.2130491339E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3430497441E-01 0.3248011595E-01 1.515957948 after 47 steps, step: 0.0006349791 D,D2,D3,E+,E-,E,RMS= 0.33210E-01 0.33251E-01 0.33169E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.401E-01 predicted gradient component= 0.2229398888E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3325121721E-01 0.4007061867E-01 3.169078577 after 48 steps, step: 0.0030633559 D,D2,D3,E+,E-,E,RMS= 0.32167E-01 0.32182E-01 0.32151E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.945E-01 predicted gradient component= 0.2039541869E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3218210990E-01 0.9449855986E-01 3.322054739 after 49 steps, step: 0.0071072887 D,D2,D3,E+,E-,E,RMS= 0.30674E-01 0.30731E-01 0.30617E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.474E-01 predicted gradient component= 0.2238493835E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3073063251E-01 0.4743668324E-01 4.723226543 after 50 steps, step: 0.0049552611 D,D2,D3,E+,E-,E,RMS= 0.29620E-01 0.29674E-01 0.29567E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.328E-01 predicted gradient component= 0.2107753971E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2967431459E-01 0.3284974874E-01 3.559704522 after 51 steps, step: 0.0051596220 D,D2,D3,E+,E-,E,RMS= 0.28864E-01 0.28895E-01 0.28833E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.395E-01 predicted gradient component= 0.2030446922E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2889508226E-01 0.3949444416E-01 2.696764541 after 52 steps, step: 0.0052609411 D,D2,D3,E+,E-,E,RMS= 0.28272E-01 0.28326E-01 0.28218E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.723E-01 predicted gradient component= 0.1952003004E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2832576411E-01 0.7225270072E-01 2.009895097 after 53 steps, step: 0.0076388796 D,D2,D3,E+,E-,E,RMS= 0.27479E-01 0.27551E-01 0.27407E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.317E-01 predicted gradient component= 0.1866737875E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2755053903E-01 0.3165592756E-01 2.813829087 after 54 steps, step: 0.0006345515 D,D2,D3,E+,E-,E,RMS= 0.26898E-01 0.26950E-01 0.26847E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.277E-01 predicted gradient component= 0.1865601007E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2694979433E-01 0.2770909680E-01 2.229125370 after 55 steps, step: 0.0013302976 D,D2,D3,E+,E-,E,RMS= 0.26343E-01 0.26393E-01 0.26292E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.350E-01 predicted gradient component= 0.1947455530E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2639271082E-01 0.3502535664E-01 2.110747600 after 56 steps, step: 0.0020660384 D,D2,D3,E+,E-,E,RMS= 0.25613E-01 0.25657E-01 0.25569E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.912E-01 predicted gradient component= 0.1848547981E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2565740005E-01 0.9122722111E-01 2.865881849 after 57 steps, step: 0.0062199341 D,D2,D3,E+,E-,E,RMS= 0.24431E-01 0.24474E-01 0.24388E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.390E-01 predicted gradient component= 0.1839453034E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2447407098E-01 0.3901589858E-01 4.835031626 after 58 steps, step: 0.0031533913 D,D2,D3,E+,E-,E,RMS= 0.23925E-01 0.23925E-01 0.23925E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.269E-01 predicted gradient component= 0.2045226211E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2392490731E-01 0.2694023570E-01 2.295363818 after 59 steps, step: 0.0015933558 D,D2,D3,E+,E-,E,RMS= 0.23407E-01 0.23423E-01 0.23391E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.293E-01 predicted gradient component= 0.1962234819E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2342250900E-01 0.2929736680E-01 2.144938084 after 60 steps, step: 0.0025532828 D,D2,D3,E+,E-,E,RMS= 0.23084E-01 0.23176E-01 0.22991E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.758E-01 predicted gradient component= 0.2006572686E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2317632720E-01 0.7581219170E-01 1.062212271 after 61 steps, step: 0.0042917030 D,D2,D3,E+,E-,E,RMS= 0.22477E-01 0.22557E-01 0.22398E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.308E-01 predicted gradient component= 0.1888338375E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2255670306E-01 0.3084877995E-01 2.746962348 after 62 steps, step: 0.0007028053 D,D2,D3,E+,E-,E,RMS= 0.22140E-01 0.22190E-01 0.22090E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.209E-01 predicted gradient component= 0.1672333383E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2219007559E-01 0.2087198189E-01 1.652213735 after 63 steps, step: 0.0013471291 D,D2,D3,E+,E-,E,RMS= 0.21828E-01 0.21870E-01 0.21786E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.263E-01 predicted gradient component= 0.1735998012E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2186990953E-01 0.2634467472E-01 1.463956924 after 64 steps, step: 0.0020148066 D,D2,D3,E+,E-,E,RMS= 0.21183E-01 0.21201E-01 0.21165E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.317E-01 predicted gradient component= 0.1779199010E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2120085518E-01 0.3170004494E-01 3.155789463 after 65 steps, step: 0.0035633859 D,D2,D3,E+,E-,E,RMS= 0.21084E-01 0.21206E-01 0.20962E-01 -1033.80473728 -1033.80473728 -1033.80473730 0.102 predicted gradient component= 0.1700755092E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2120614476E-01 0.1016172745 0.2494362635E-01 after 66 steps, step: 0.0071711854 D,D2,D3,E+,E-,E,RMS= 0.20128E-01 0.20183E-01 0.20073E-01 -1033.80473728 -1033.80473729 -1033.80473730 0.244E-01 predicted gradient component= 0.2006572686E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2018269468E-01 0.2443389304E-01 5.070928816 after 67 steps, step: 0.0006560315 D,D2,D3,E+,E-,E,RMS= 0.19965E-01 0.19989E-01 0.19941E-01 -1033.80473728 -1033.80473729 -1033.80473730 0.183E-01 predicted gradient component= 0.1742819222E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1998917466E-01 0.1830382083E-01 0.9681241226 after 68 steps, step: 0.0004449026 D,D2,D3,E+,E-,E,RMS= 0.19579E-01 0.19621E-01 0.19537E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.200E-01 predicted gradient component= 0.1812168193E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1962142598E-01 0.1997448878E-01 1.874219947 after 69 steps, step: 0.0016890076 D,D2,D3,E+,E-,E,RMS= 0.19511E-01 0.19556E-01 0.19467E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.724E-01 predicted gradient component= 0.1870148481E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1955558315E-01 0.7242513695E-01 0.3366958265 after 70 steps, step: 0.0039188890 D,D2,D3,E+,E-,E,RMS= 0.19011E-01 0.19074E-01 0.18948E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.267E-01 predicted gradient component= 0.1473381417E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1907362492E-01 0.2668579737E-01 2.526830766 after 71 steps, step: 0.0006444516 D,D2,D3,E+,E-,E,RMS= 0.18782E-01 0.18838E-01 0.18726E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.166E-01 predicted gradient component= 0.1858779797E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1883758269E-01 0.1656370299E-01 1.253038898 after 72 steps, step: 0.0016602348 D,D2,D3,E+,E-,E,RMS= 0.18572E-01 0.18603E-01 0.18542E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.206E-01 predicted gradient component= 0.1498392521E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1860284665E-01 0.2064803742E-01 1.261828591 after 73 steps, step: 0.0028929883 D,D2,D3,E+,E-,E,RMS= 0.18176E-01 0.18234E-01 0.18118E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.211E-01 predicted gradient component= 0.1549551598E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1823438912E-01 0.2112197582E-01 2.020673819 after 74 steps, step: 0.0033345758 D,D2,D3,E+,E-,E,RMS= 0.18685E-01 0.18748E-01 0.18622E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.103 predicted gradient component= 0.1584794518E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1874766917E-01 0.1034294111 2.737833957 after 75 steps, step: 0.0072567770 D,D2,D3,E+,E-,E,RMS= 0.17662E-01 0.17735E-01 0.17590E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.183E-01 predicted gradient component= 0.1438138497E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1773496707E-01 0.1825770769E-01 5.710200090 after 76 steps, step: 0.0019474765 D,D2,D3,E+,E-,E,RMS= 0.17630E-01 0.17640E-01 0.17619E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.140E-01 predicted gradient component= 0.1624584911E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1763992262E-01 0.1404236124E-01 0.5388030614 after 77 steps, step: 0.0004577216 D,D2,D3,E+,E-,E,RMS= 0.17333E-01 0.17350E-01 0.17316E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.177E-01 predicted gradient component= 0.1317630449E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1735017604E-01 0.1766124911E-01 1.669992193 after 78 steps, step: 0.0016130040 D,D2,D3,E+,E-,E,RMS= 0.17252E-01 0.17299E-01 0.17206E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.457E-01 predicted gradient component= 0.1604121280E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1729854940E-01 0.4565321273E-01 0.2984449098 after 79 steps, step: 0.0019919753 D,D2,D3,E+,E-,E,RMS= 0.17008E-01 0.17066E-01 0.16950E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.177E-01 predicted gradient component= 0.1280113793E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1706622471E-01 0.1771225840E-01 1.361312735 after 80 steps, step: 0.0005545189 D,D2,D3,E+,E-,E,RMS= 0.16892E-01 0.16940E-01 0.16844E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.121E-01 predicted gradient component= 0.1335820343E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1694045162E-01 0.1210559671E-01 0.7424423379 after 81 steps, step: 0.0011608008 D,D2,D3,E+,E-,E,RMS= 0.16760E-01 0.16797E-01 0.16724E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.162E-01 predicted gradient component= 0.1556372808E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1679682440E-01 0.1617554193E-01 0.8550855614 after 82 steps, step: 0.0019033139 D,D2,D3,E+,E-,E,RMS= 0.16497E-01 0.16526E-01 0.16469E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.212E-01 predicted gradient component= 0.1516582415E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1652609864E-01 0.2122039412E-01 1.638171037 after 83 steps, step: 0.0030622609 D,D2,D3,E+,E-,E,RMS= 0.16695E-01 0.16781E-01 0.16608E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.909E-01 predicted gradient component= 0.1319904186E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1678140673E-01 0.9092176677E-01 1.521374761 after 84 steps, step: 0.0086300079 D,D2,D3,E+,E-,E,RMS= 0.15933E-01 0.15952E-01 0.15913E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.210E-01 predicted gradient component= 0.1300577424E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1595223794E-01 0.2098509428E-01 5.197821112 after 85 steps, step: 0.0009611188 D,D2,D3,E+,E-,E,RMS= 0.15771E-01 0.15824E-01 0.15717E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.144E-01 predicted gradient component= 0.1266471372E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1582385296E-01 0.1444168983E-01 0.8113382567 after 86 steps, step: 0.0003375598 D,D2,D3,E+,E-,E,RMS= 0.15542E-01 0.15614E-01 0.15471E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.153E-01 predicted gradient component= 0.1389253157E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1561413810E-01 0.1531315503E-01 1.343108787 after 87 steps, step: 0.0018621521 D,D2,D3,E+,E-,E,RMS= 0.15400E-01 0.15427E-01 0.15373E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.297E-01 predicted gradient component= 0.1191438059E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1542653263E-01 0.2969034365E-01 1.216122126 after 88 steps, step: 0.0025627848 D,D2,D3,E+,E-,E,RMS= 0.15182E-01 0.15240E-01 0.15124E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.166E-01 predicted gradient component= 0.1564330887E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1524036412E-01 0.1657171103E-01 1.221548951 after 89 steps, step: 0.0022744735 D,D2,D3,E+,E-,E,RMS= 0.15101E-01 0.15125E-01 0.15078E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.132E-01 predicted gradient component= 0.1360831448E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1512482404E-01 0.1324471244E-01 0.7639102125 after 90 steps, step: 0.0011690146 D,D2,D3,E+,E-,E,RMS= 0.14899E-01 0.14962E-01 0.14837E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.169E-01 predicted gradient component= 0.1334683475E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1496159347E-01 0.1690504015E-01 1.090997224 after 91 steps, step: 0.0019920091 D,D2,D3,E+,E-,E,RMS= 0.14752E-01 0.14792E-01 0.14712E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.311E-01 predicted gradient component= 0.1482476364E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1479229623E-01 0.3106546983E-01 1.144496011 after 92 steps, step: 0.0032903444 D,D2,D3,E+,E-,E,RMS= 0.14522E-01 0.14572E-01 0.14473E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.186E-01 predicted gradient component= 0.1491571311E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1457196231E-01 0.1862867353E-01 1.512040140 after 93 steps, step: 0.0021038150 D,D2,D3,E+,E-,E,RMS= 0.14352E-01 0.14374E-01 0.14329E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.152E-01 predicted gradient component= 0.1189164323E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1437430220E-01 0.1524077258E-01 1.375093598 after 94 steps, step: 0.0021459017 D,D2,D3,E+,E-,E,RMS= 0.14238E-01 0.14254E-01 0.14222E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.198E-01 predicted gradient component= 0.1351736501E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1425398149E-01 0.1984994952E-01 0.8441200330 after 95 steps, step: 0.0015921386 D,D2,D3,E+,E-,E,RMS= 0.14125E-01 0.14131E-01 0.14120E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.128E-01 predicted gradient component= 0.1299440555E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1413081724E-01 0.1283899316E-01 0.8716003173 after 96 steps, step: 0.0013260412 D,D2,D3,E+,E-,E,RMS= 0.13946E-01 0.13975E-01 0.13917E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.141E-01 predicted gradient component= 0.1351736501E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1397496708E-01 0.1409398446E-01 1.115209502 after 97 steps, step: 0.0016883441 D,D2,D3,E+,E-,E,RMS= 0.13820E-01 0.13880E-01 0.13759E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.273E-01 predicted gradient component= 0.1481339496E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1388037353E-01 0.2731120695E-01 0.6814913769 after 98 steps, step: 0.0023725851 D,D2,D3,E+,E-,E,RMS= 0.13717E-01 0.13742E-01 0.13691E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.156E-01 predicted gradient component= 0.1521129889E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1374182179E-01 0.1560932045E-01 1.008248747 after 99 steps, step: 0.0005511344 D,D2,D3,E+,E-,E,RMS= 0.13551E-01 0.13592E-01 0.13511E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.142E-01 predicted gradient component= 0.1408579919E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1359160055E-01 0.1419318730E-01 1.105250548 after 100 steps, step: 0.0009320949 D,D2,D3,E+,E-,E,RMS= 0.13402E-01 0.13432E-01 0.13373E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.174E-01 predicted gradient component= 0.1341504685E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1343158548E-01 0.1742044573E-01 1.191334194 after 101 steps, step: 0.0016572697 D,D2,D3,E+,E-,E,RMS= 0.13477E-01 0.13506E-01 0.13447E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.652E-01 predicted gradient component= 0.1112994141E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1350640454E-01 0.6515063459E-01 0.5539524907 after 102 steps, step: 0.0053602067 D,D2,D3,E+,E-,E,RMS= 0.13017E-01 0.13084E-01 0.12949E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.170E-01 predicted gradient component= 0.1274429451E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1308428901E-01 0.1704817373E-01 3.226125100 after 103 steps, step: 0.0005728979 D,D2,D3,E+,E-,E,RMS= 0.12936E-01 0.12967E-01 0.12905E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.117E-01 predicted gradient component= 0.1390390025E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1296687310E-01 0.1169886219E-01 0.9055067303 after 104 steps, step: 0.0008016815 D,D2,D3,E+,E-,E,RMS= 0.12771E-01 0.12798E-01 0.12745E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.151E-01 predicted gradient component= 0.1417674866E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1279753430E-01 0.1506350868E-01 1.323214274 after 105 steps, step: 0.0026681715 D,D2,D3,E+,E-,E,RMS= 0.12552E-01 0.12623E-01 0.12481E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.229E-01 predicted gradient component= 0.1377884473E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1262278420E-01 0.2292089105E-01 1.384402182 after 106 steps, step: 0.0030065850 D,D2,D3,E+,E-,E,RMS= 0.12365E-01 0.12378E-01 0.12353E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.167E-01 predicted gradient component= 0.1281250661E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1237830580E-01 0.1672766984E-01 1.975055422 after 107 steps, step: 0.0053585695 D,D2,D3,E+,E-,E,RMS= 0.12166E-01 0.12223E-01 0.12109E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.157E-01 predicted gradient component= 0.1152784534E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1222294279E-01 0.1571192740E-01 1.271076932 after 108 steps, step: 0.0021906201 D,D2,D3,E+,E-,E,RMS= 0.12045E-01 0.12080E-01 0.12011E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.129E-01 predicted gradient component= 0.1346052159E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1207993317E-01 0.1291209027E-01 1.183861056 after 109 steps, step: 0.0019956502 D,D2,D3,E+,E-,E,RMS= 0.11912E-01 0.11968E-01 0.11856E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.165E-01 predicted gradient component= 0.1367652658E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1196769397E-01 0.1647193778E-01 0.9378514843 after 110 steps, step: 0.0011766306 D,D2,D3,E+,E-,E,RMS= 0.11736E-01 0.11798E-01 0.11675E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.146E-01 predicted gradient component= 0.1414264261E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1179754397E-01 0.1457318237E-01 1.442249342 after 111 steps, step: 0.0016953247 D,D2,D3,E+,E-,E,RMS= 0.11619E-01 0.11659E-01 0.11579E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.275E-01 predicted gradient component= 0.1331272870E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1165873862E-01 0.2746501265E-01 1.190569239 after 112 steps, step: 0.0026454341 D,D2,D3,E+,E-,E,RMS= 0.11486E-01 0.11509E-01 0.11463E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.162E-01 predicted gradient component= 0.1363105184E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1150910114E-01 0.1622245560E-01 1.300166534 after 113 steps, step: 0.0007870078 D,D2,D3,E+,E-,E,RMS= 0.11342E-01 0.11407E-01 0.11277E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.132E-01 predicted gradient component= 0.1214175427E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1140654763E-01 0.1324170951E-01 0.8990757841 after 114 steps, step: 0.0004366523 D,D2,D3,E+,E-,E,RMS= 0.11218E-01 0.11274E-01 0.11162E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.142E-01 predicted gradient component= 0.1616626832E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1127364614E-01 0.1418924662E-01 1.178868707 after 115 steps, step: 0.0010315367 D,D2,D3,E+,E-,E,RMS= 0.11183E-01 0.11206E-01 0.11160E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.394E-01 predicted gradient component= 0.1163016350E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1120590570E-01 0.3942476292E-01 0.6045066406 after 116 steps, step: 0.0032584986 D,D2,D3,E+,E-,E,RMS= 0.10952E-01 0.11024E-01 0.10880E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.146E-01 predicted gradient component= 0.1226680979E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1102422052E-01 0.1458130264E-01 1.648054633 after 117 steps, step: 0.0002293988 D,D2,D3,E+,E-,E,RMS= 0.10875E-01 0.10925E-01 0.10824E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.965E-02 predicted gradient component= 0.1580247044E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1092522297E-01 0.9649221262E-02 0.9061375910 after 118 steps, step: 0.0010641141 D,D2,D3,E+,E-,E,RMS= 0.10801E-01 0.10853E-01 0.10749E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.116E-01 predicted gradient component= 0.1455191523E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1085346217E-01 0.1164695764E-01 0.6611788561 after 119 steps, step: 0.0014686277 D,D2,D3,E+,E-,E,RMS= 0.10608E-01 0.10680E-01 0.10537E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.165E-01 predicted gradient component= 0.1078888090E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1067995831E-01 0.1652429509E-01 1.624574360 after 120 steps, step: 0.0026151335 D,D2,D3,E+,E-,E,RMS= 0.10752E-01 0.10784E-01 0.10720E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.521E-01 predicted gradient component= 0.1181206244E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1078363468E-01 0.5208961612E-01 0.9614232653 after 121 steps, step: 0.0050052397 D,D2,D3,E+,E-,E,RMS= 0.10457E-01 0.10498E-01 0.10416E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.986E-02 predicted gradient component= 0.1507487468E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1049785937E-01 0.9864466501E-02 2.722224654 after 122 steps, step: 0.0015383202 D,D2,D3,E+,E-,E,RMS= 0.10446E-01 0.10473E-01 0.10419E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.840E-02 predicted gradient component= 0.1252828952E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1047304137E-01 0.8401781039E-02 0.2369703201 after 123 steps, step: 0.0002905739 D,D2,D3,E+,E-,E,RMS= 0.10343E-01 0.10389E-01 0.10298E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.108E-01 predicted gradient component= 0.1182343112E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1038883215E-01 0.1081939739E-01 0.8105743913 after 124 steps, step: 0.0008416367 D,D2,D3,E+,E-,E,RMS= 0.10333E-01 0.10399E-01 0.10267E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.335E-01 predicted gradient component= 0.1341504685E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1039921084E-01 0.3350323496E-01 0.9980265892E-01 after 125 steps, step: 0.0019920973 D,D2,D3,E+,E-,E,RMS= 0.10267E-01 0.10279E-01 0.10256E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.102E-01 predicted gradient component= 0.1386979420E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1027903351E-01 0.1016275811E-01 1.169150115 after 126 steps, step: 0.0003899918 D,D2,D3,E+,E-,E,RMS= 0.10224E-01 0.10232E-01 0.10216E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.762E-02 predicted gradient component= 0.1152784534E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1023213820E-01 0.7624402364E-02 0.4583139272 after 127 steps, step: 0.0010863346 D,D2,D3,E+,E-,E,RMS= 0.10153E-01 0.10156E-01 0.10149E-01 -1033.80473729 -1033.80473729 -1033.80473730 0.103E-01 predicted gradient component= 0.1049329512E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1015615124E-01 0.1032491593E-01 0.7481865648 after 128 steps, step: 0.0026280342 D,D2,D3,E+,E-,E,RMS= 0.10010E-01 0.10062E-01 0.99582E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.189E-01 predicted gradient component= 0.1208491085E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1006158161E-01 0.1888515945E-01 0.9399081875 after 129 steps, step: 0.0032275239 D,D2,D3,E+,E-,E,RMS= 0.99280E-02 0.99441E-02 0.99120E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.103E-01 predicted gradient component= 0.1197122401E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9944101160E-02 0.1033634048E-01 1.181408407 after 130 steps, step: 0.0044179373 D,D2,D3,E+,E-,E,RMS= 0.98171E-02 0.98701E-02 0.97641E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.888E-02 predicted gradient component= 0.9856648830E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.9870114452E-02 0.8878931223E-02 0.7496033388 after 131 steps, step: 0.0007961767 D,D2,D3,E+,E-,E,RMS= 0.97680E-02 0.97901E-02 0.97458E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.171E-01 predicted gradient component= 0.1056150722E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9790106794E-02 0.1706898697E-01 0.8172296818 after 132 steps, step: 0.0012896550 D,D2,D3,E+,E-,E,RMS= 0.96943E-02 0.97161E-02 0.96725E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.133E-01 predicted gradient component= 0.1206217348E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9716137780E-02 0.1333096847E-01 0.7613005843 after 133 steps, step: 0.0005637653 D,D2,D3,E+,E-,E,RMS= 0.95592E-02 0.96504E-02 0.94681E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.124E-01 predicted gradient component= 0.1109583536E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9650420526E-02 0.1235443969E-01 0.6809781429 after 134 steps, step: 0.0003036846 D,D2,D3,E+,E-,E,RMS= 0.94869E-02 0.95285E-02 0.94454E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.226E-01 predicted gradient component= 0.1199396138E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9528477876E-02 0.2256275868E-01 1.279770512 after 135 steps, step: 0.0016288174 D,D2,D3,E+,E-,E,RMS= 0.94242E-02 0.94900E-02 0.93583E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.228E-01 predicted gradient component= 0.1177795639E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9490034273E-02 0.2281901924E-01 0.4050944544 after 136 steps, step: 0.0011024498 D,D2,D3,E+,E-,E,RMS= 0.93787E-02 0.94271E-02 0.93303E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.853E-02 predicted gradient component= 0.1152784534E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9427125603E-02 0.8529544485E-02 0.6673155026 after 137 steps, step: 0.0004078985 D,D2,D3,E+,E-,E,RMS= 0.93196E-02 0.93922E-02 0.92470E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.617E-02 predicted gradient component= 0.1176658770E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9392203426E-02 0.6168235791E-02 0.3718209114 after 138 steps, step: 0.0002256558 D,D2,D3,E+,E-,E,RMS= 0.93000E-02 0.93260E-02 0.92740E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.101E-01 predicted gradient component= 0.1059561328E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9326048970E-02 0.1006794239E-01 0.7093513752 after 139 steps, step: 0.0009652958 D,D2,D3,E+,E-,E,RMS= 0.92086E-02 0.92634E-02 0.91539E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.121E-01 predicted gradient component= 0.1256239557E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9263404485E-02 0.1213452429E-01 0.6762576808 after 140 steps, step: 0.0010598375 D,D2,D3,E+,E-,E,RMS= 0.92014E-02 0.92343E-02 0.91684E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.256E-01 predicted gradient component= 0.1200533006E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9234306716E-02 0.2559353052E-01 0.3151050766 after 141 steps, step: 0.0027971453 D,D2,D3,E+,E-,E,RMS= 0.90818E-02 0.91386E-02 0.90250E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.794E-02 predicted gradient component= 0.9504219634E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.9138566619E-02 0.7935032308E-02 1.047648949 after 142 steps, step: 0.0002637583 D,D2,D3,E+,E-,E,RMS= 0.90731E-02 0.91098E-02 0.90364E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.746E-02 predicted gradient component= 0.1222133506E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9109794911E-02 0.7460734710E-02 0.3158326606 after 143 steps, step: 0.0001657917 D,D2,D3,E+,E-,E,RMS= 0.90313E-02 0.90569E-02 0.90056E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.103E-01 predicted gradient component= 0.1200533006E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9056935127E-02 0.1031540630E-01 0.5836387624 after 144 steps, step: 0.0008100111 D,D2,D3,E+,E-,E,RMS= 0.90045E-02 0.90357E-02 0.89732E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.223E-01 predicted gradient component= 0.1236912794E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9035742833E-02 0.2225428257E-01 0.2345384868 after 145 steps, step: 0.0017444715 D,D2,D3,E+,E-,E,RMS= 0.89167E-02 0.89715E-02 0.88619E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.818E-02 predicted gradient component= 0.9845280147E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.8971474379E-02 0.8180371515E-02 0.7163644594 after 146 steps, step: 0.0002901062 D,D2,D3,E+,E-,E,RMS= 0.89035E-02 0.89384E-02 0.88686E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.716E-02 predicted gradient component= 0.1234639058E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8938356176E-02 0.7158370206E-02 0.3705178183 after 147 steps, step: 0.0006579011 D,D2,D3,E+,E-,E,RMS= 0.88221E-02 0.88963E-02 0.87479E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.844E-02 predicted gradient component= 0.1122089088E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8896307043E-02 0.8439717909E-02 0.4726582967 after 148 steps, step: 0.0012447325 D,D2,D3,E+,E-,E,RMS= 0.88075E-02 0.88610E-02 0.87541E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.236E-01 predicted gradient component= 0.1269881977E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8861032821E-02 0.2361037368E-01 0.3980825117 after 149 steps, step: 0.0021821693 D,D2,D3,E+,E-,E,RMS= 0.87311E-02 0.87924E-02 0.86699E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.891E-02 predicted gradient component= 0.1166426955E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8792431845E-02 0.8911284902E-02 0.7802275594 after 150 steps, step: 0.0009693855 D,D2,D3,E+,E-,E,RMS= 0.87221E-02 0.87549E-02 0.86892E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.733E-02 predicted gradient component= 0.1274429451E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8754880924E-02 0.7329187993E-02 0.4289141224 after 151 steps, step: 0.0005401968 D,D2,D3,E+,E-,E,RMS= 0.86638E-02 0.87097E-02 0.86180E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.101E-01 predicted gradient component= 0.1092530511E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8709706510E-02 0.1013171534E-01 0.5186674678 after 152 steps, step: 0.0008866576 D,D2,D3,E+,E-,E,RMS= 0.86166E-02 0.86370E-02 0.85961E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.190E-01 predicted gradient component= 0.1112994141E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8637032415E-02 0.1900429948E-01 0.8414243609 after 153 steps, step: 0.0017159178 D,D2,D3,E+,E-,E,RMS= 0.84701E-02 0.85490E-02 0.83912E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.137E-01 predicted gradient component= 0.1391526894E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8549016032E-02 0.1371812964E-01 1.029549860 after 154 steps, step: 0.0019820086 D,D2,D3,E+,E-,E,RMS= 0.84638E-02 0.84765E-02 0.84510E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.928E-02 predicted gradient component= 0.1311946107E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8476536325E-02 0.9278619342E-02 0.8550627834 after 155 steps, step: 0.0012115993 D,D2,D3,E+,E-,E,RMS= 0.83546E-02 0.83892E-02 0.83201E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.108E-01 predicted gradient component= 0.1293756213E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8389169832E-02 0.1081381463E-01 1.041420005 after 156 steps, step: 0.0018062030 D,D2,D3,E+,E-,E,RMS= 0.82368E-02 0.82719E-02 0.82018E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.187E-01 predicted gradient component= 0.1443822839E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8271876155E-02 0.1867093140E-01 1.417981536 after 157 steps, step: 0.0026481766 D,D2,D3,E+,E-,E,RMS= 0.81136E-02 0.81821E-02 0.80451E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.157E-01 predicted gradient component= 0.1251692083E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8182102455E-02 0.1567137542E-01 1.097195993 after 158 steps, step: 0.0027029239 D,D2,D3,E+,E-,E,RMS= 0.81031E-02 0.81315E-02 0.80748E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.972E-02 predicted gradient component= 0.1234639058E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8131473396E-02 0.9716574698E-02 0.6226308094 after 159 steps, step: 0.0009171375 D,D2,D3,E+,E-,E,RMS= 0.80154E-02 0.80998E-02 0.79310E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.968E-02 predicted gradient component= 0.1431317287E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8099774477E-02 0.9675673430E-02 0.3913555804 after 160 steps, step: 0.0001654058 D,D2,D3,E+,E-,E,RMS= 0.79654E-02 0.80155E-02 0.79152E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.242E-01 predicted gradient component= 0.1269881977E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8015538042E-02 0.2417147434E-01 1.050914298 after 161 steps, step: 0.0018235705 D,D2,D3,E+,E-,E,RMS= 0.78435E-02 0.79305E-02 0.77565E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.119E-01 predicted gradient component= 0.1313082976E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7930503075E-02 0.1186215383E-01 1.072251862 after 162 steps, step: 0.0009168618 D,D2,D3,E+,E-,E,RMS= 0.78317E-02 0.78920E-02 0.77714E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.814E-02 predicted gradient component= 0.1299440555E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7891965161E-02 0.8140456752E-02 0.4883183532 after 163 steps, step: 0.0003712142 D,D2,D3,E+,E-,E,RMS= 0.77798E-02 0.78329E-02 0.77268E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.123E-01 predicted gradient component= 0.1256239557E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7832855023E-02 0.1226392748E-01 0.7546435771 after 164 steps, step: 0.0016500704 D,D2,D3,E+,E-,E,RMS= 0.77525E-02 0.77950E-02 0.77101E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.133E-01 predicted gradient component= 0.1159605745E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7794967337E-02 0.1331438179E-01 0.4860531742 after 165 steps, step: 0.0015464262 D,D2,D3,E+,E-,E,RMS= 0.77162E-02 0.77574E-02 0.76749E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.102E-01 predicted gradient component= 0.1297166818E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7757413891E-02 0.1023639535E-01 0.4840974904 after 166 steps, step: 0.0005296603 D,D2,D3,E+,E-,E,RMS= 0.76070E-02 0.76330E-02 0.75810E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.949E-02 predicted gradient component= 0.1074340616E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7633017879E-02 0.9485106624E-02 1.629709427 after 167 steps, step: 0.0035987394 D,D2,D3,E+,E-,E,RMS= 0.75452E-02 0.75800E-02 0.75104E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.180E-01 predicted gradient component= 0.1363105184E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7579955448E-02 0.1803465577E-01 0.7000361827 after 168 steps, step: 0.0021790804 D,D2,D3,E+,E-,E,RMS= 0.74474E-02 0.74984E-02 0.73964E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.127E-01 predicted gradient component= 0.1293756213E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7498351160E-02 0.1274657924E-01 1.088296435 after 169 steps, step: 0.0018020643 D,D2,D3,E+,E-,E,RMS= 0.72887E-02 0.73409E-02 0.72365E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.147E-01 predicted gradient component= 0.1359694579E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7340865118E-02 0.1474247962E-01 2.145333549 after 170 steps, step: 0.0047964019 D,D2,D3,E+,E-,E,RMS= 0.72737E-02 0.72771E-02 0.72702E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.239E-01 predicted gradient component= 0.1534772309E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7277137186E-02 0.2391511952E-01 0.8757280590 after 171 steps, step: 0.0022480838 D,D2,D3,E+,E-,E,RMS= 0.71068E-02 0.72066E-02 0.70070E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.134E-01 predicted gradient component= 0.1305124897E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7206571236E-02 0.1337758926E-01 0.9791889496 after 172 steps, step: 0.0002936402 D,D2,D3,E+,E-,E,RMS= 0.71568E-02 0.71250E-02 0.71887E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.913E-02 predicted gradient component= 0.1228954716E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7124977401E-02 0.9132423958E-02 1.145180276 after 173 steps, step: 0.0005322558 D,D2,D3,E+,E-,E,RMS= 0.70331E-02 0.70827E-02 0.69836E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.881E-02 predicted gradient component= 0.1459738996E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7082677268E-02 0.8813931497E-02 0.5972336587 after 174 steps, step: 0.0006048262 D,D2,D3,E+,E-,E,RMS= 0.70554E-02 0.71057E-02 0.70052E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.374E-01 predicted gradient component= 0.1430180419E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7105650128E-02 0.3740503962E-01 0.3233041196 after 175 steps, step: 0.0018292757 D,D2,D3,E+,E-,E,RMS= 0.68831E-02 0.69608E-02 0.68054E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.106E-01 predicted gradient component= 0.1338094080E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6960751739E-02 0.1058262325E-01 2.081648569 after 176 steps, step: 0.0002678471 D,D2,D3,E+,E-,E,RMS= 0.68858E-02 0.69109E-02 0.68606E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.781E-02 predicted gradient component= 0.1222133506E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6910949062E-02 0.7812717233E-02 0.7206344089 after 177 steps, step: 0.0005025270 D,D2,D3,E+,E-,E,RMS= 0.67266E-02 0.68013E-02 0.66519E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.135E-01 predicted gradient component= 0.1432454155E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6801334933E-02 0.1349425038E-01 1.611656087 after 178 steps, step: 0.0019468306 D,D2,D3,E+,E-,E,RMS= 0.66848E-02 0.67000E-02 0.66696E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.169E-01 predicted gradient component= 0.1145963324E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6699963418E-02 0.1690660935E-01 1.513015949 after 179 steps, step: 0.0021080960 D,D2,D3,E+,E-,E,RMS= 0.67503E-02 0.67957E-02 0.67048E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.491E-01 predicted gradient component= 0.1149373929E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6795694490E-02 0.4914792482E-01 1.408701824 after 180 steps, step: 0.0053594357 D,D2,D3,E+,E-,E,RMS= 0.64774E-02 0.65473E-02 0.64076E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.955E-02 predicted gradient component= 0.1119815352E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6547267060E-02 0.9546375170E-02 3.794368371 after 181 steps, step: 0.0016426579 D,D2,D3,E+,E-,E,RMS= 0.64601E-02 0.65249E-02 0.63954E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.739E-02 predicted gradient component= 0.1430180419E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6524899719E-02 0.7392901512E-02 0.3427997677 after 182 steps, step: 0.0001289818 D,D2,D3,E+,E-,E,RMS= 0.64092E-02 0.64732E-02 0.63452E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.849E-02 predicted gradient component= 0.1441549102E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6473191003E-02 0.8487063752E-02 0.7988133768 after 183 steps, step: 0.0006073729 D,D2,D3,E+,E-,E,RMS= 0.63810E-02 0.63972E-02 0.63648E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.126E-01 predicted gradient component= 0.1369926395E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6397199611E-02 0.1264026024E-01 1.187885278 after 184 steps, step: 0.0013304124 D,D2,D3,E+,E-,E,RMS= 0.62437E-02 0.62948E-02 0.61926E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.114E-01 predicted gradient component= 0.1547277861E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6294755141E-02 0.1140227190E-01 1.627457578 after 185 steps, step: 0.0025889074 D,D2,D3,E+,E-,E,RMS= 0.61873E-02 0.62288E-02 0.61458E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.205E-01 predicted gradient component= 0.1367652658E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6228778769E-02 0.2045662280E-01 1.059218430 after 186 steps, step: 0.0028045195 D,D2,D3,E+,E-,E,RMS= 0.60613E-02 0.61465E-02 0.59762E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.109E-01 predicted gradient component= 0.1546140993E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6146495975E-02 0.1086470304E-01 1.338694331 after 187 steps, step: 0.0011837440 D,D2,D3,E+,E-,E,RMS= 0.60445E-02 0.60893E-02 0.59997E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.919E-02 predicted gradient component= 0.1060698196E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6089261602E-02 0.9193656368E-02 0.9399230475 after 188 steps, step: 0.0011490695 D,D2,D3,E+,E-,E,RMS= 0.59708E-02 0.60309E-02 0.59108E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.117E-01 predicted gradient component= 0.1576836439E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6030912569E-02 0.1172033621E-01 0.9674992444 after 189 steps, step: 0.0015275022 D,D2,D3,E+,E-,E,RMS= 0.58390E-02 0.59160E-02 0.57619E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.119E-01 predicted gradient component= 0.1331272870E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5916020803E-02 0.1193750123E-01 1.942044655 after 190 steps, step: 0.0039939082 D,D2,D3,E+,E-,E,RMS= 0.58380E-02 0.58528E-02 0.58233E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.240E-01 predicted gradient component= 0.1514308678E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5852800571E-02 0.2402143427E-01 1.080170615 after 191 steps, step: 0.0038637060 D,D2,D3,E+,E-,E,RMS= 0.57266E-02 0.57646E-02 0.56887E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.110E-01 predicted gradient component= 0.1366515789E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5764599118E-02 0.1097850551E-01 1.530053541 after 192 steps, step: 0.0012395311 D,D2,D3,E+,E-,E,RMS= 0.56921E-02 0.57166E-02 0.56675E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.880E-02 predicted gradient component= 0.1500666258E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5716616313E-02 0.8800109301E-02 0.8393567585 after 193 steps, step: 0.0006238169 D,D2,D3,E+,E-,E,RMS= 0.56280E-02 0.56626E-02 0.55933E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.105E-01 predicted gradient component= 0.1444959707E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5662619404E-02 0.1049100472E-01 0.9535676850 after 194 steps, step: 0.0014584000 D,D2,D3,E+,E-,E,RMS= 0.55315E-02 0.55759E-02 0.54872E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.245E-01 predicted gradient component= 0.1388116289E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5575913530E-02 0.2446072160E-01 1.555007510 after 195 steps, step: 0.0047280963 D,D2,D3,E+,E-,E,RMS= 0.53924E-02 0.54614E-02 0.53234E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.125E-01 predicted gradient component= 0.1374473868E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5461431911E-02 0.1254854701E-01 2.096183214 after 196 steps, step: 0.0024806240 D,D2,D3,E+,E-,E,RMS= 0.53251E-02 0.53651E-02 0.52851E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.117E-01 predicted gradient component= 0.1627995516E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5365080651E-02 0.1166793398E-01 1.795895824 after 197 steps, step: 0.0028770381 D,D2,D3,E+,E-,E,RMS= 0.52223E-02 0.52742E-02 0.51704E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.143E-01 predicted gradient component= 0.1174385034E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5274193966E-02 0.1430028582E-01 1.723233662 after 198 steps, step: 0.0036773864 D,D2,D3,E+,E-,E,RMS= 0.51959E-02 0.52449E-02 0.51470E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.342E-01 predicted gradient component= 0.1456328391E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5244880002E-02 0.3415542892E-01 0.5589062711 after 199 steps, step: 0.0075741339 D,D2,D3,E+,E-,E,RMS= 0.50450E-02 0.51104E-02 0.49795E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.114E-01 predicted gradient component= 0.1506350600E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5110437134E-02 0.1144235949E-01 2.630750855 after 200 steps, step: 0.0004986688 D,D2,D3,E+,E-,E,RMS= 0.50213E-02 0.50546E-02 0.49880E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.954E-02 predicted gradient component= 0.1637090463E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5054599319E-02 0.9543867497E-02 1.104693195 after 201 steps, step: 0.0005164017 D,D2,D3,E+,E-,E,RMS= 0.49167E-02 0.49705E-02 0.48629E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.129E-01 predicted gradient component= 0.1610942491E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4970549393E-02 0.1293844269E-01 1.690958473 after 202 steps, step: 0.0025377435 D,D2,D3,E+,E-,E,RMS= 0.47776E-02 0.48274E-02 0.47277E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.196E-01 predicted gradient component= 0.1525677362E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4827435652E-02 0.1962539343E-01 2.964591370 after 203 steps, step: 0.0049153480 D,D2,D3,E+,E-,E,RMS= 0.46193E-02 0.46614E-02 0.45773E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.224E-01 predicted gradient component= 0.1585931386E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4661353552E-02 0.2238310066E-01 3.562958661 after 204 steps, step: 0.0087746545 D,D2,D3,E+,E-,E,RMS= 0.44797E-02 0.45141E-02 0.44453E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.147E-01 predicted gradient component= 0.1457465260E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4514144396E-02 0.1473884663E-01 3.261064406 after 205 steps, step: 0.0031914869 D,D2,D3,E+,E-,E,RMS= 0.42683E-02 0.43372E-02 0.41993E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.158E-01 predicted gradient component= 0.1882654033E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4337214632E-02 0.1582140265E-01 4.079340741 after 206 steps, step: 0.0048332032 D,D2,D3,E+,E-,E,RMS= 0.41227E-02 0.41933E-02 0.40521E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.252E-01 predicted gradient component= 0.1604121280E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4193334546E-02 0.2516961664E-01 3.431161646 after 207 steps, step: 0.0067456502 D,D2,D3,E+,E-,E,RMS= 0.39399E-02 0.39832E-02 0.38967E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.157E-01 predicted gradient component= 0.1509761205E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3983199451E-02 0.1572757903E-01 5.275535349 after 208 steps, step: 0.0077562995 D,D2,D3,E+,E-,E,RMS= 0.37476E-02 0.37854E-02 0.37097E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.154E-01 predicted gradient component= 0.1712123776E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3785424815E-02 0.1536932168E-01 5.224635154 after 209 steps, step: 0.0068994106 D,D2,D3,E+,E-,E,RMS= 0.36198E-02 0.36755E-02 0.35641E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.401E-01 predicted gradient component= 0.1805346983E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3675502877E-02 0.4005599485E-01 2.990663910 after 210 steps, step: 0.0126380337 D,D2,D3,E+,E-,E,RMS= 0.34133E-02 0.34558E-02 0.33709E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.160E-01 predicted gradient component= 0.1622311174E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3455763420E-02 0.1597786733E-01 6.358637163 after 211 steps, step: 0.0004763444 D,D2,D3,E+,E-,E,RMS= 0.32551E-02 0.33419E-02 0.31682E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.136E-01 predicted gradient component= 0.1595026333E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3341946237E-02 0.1355195952E-01 3.405715571 after 212 steps, step: 0.0004622544 D,D2,D3,E+,E-,E,RMS= 0.31096E-02 0.31753E-02 0.30438E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.162E-01 predicted gradient component= 0.1717808118E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3175347352E-02 0.1616076303E-01 5.246634965 after 213 steps, step: 0.0041310231 D,D2,D3,E+,E-,E,RMS= 0.29277E-02 0.30177E-02 0.28376E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.399E-01 predicted gradient component= 0.1655280357E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3017683826E-02 0.3989339472E-01 5.224653601 after 214 steps, step: 0.0097122798 D,D2,D3,E+,E-,E,RMS= 0.27335E-02 0.27778E-02 0.26892E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.192E-01 predicted gradient component= 0.1643911673E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2777781939E-02 0.1918502904E-01 8.636454974 after 215 steps, step: 0.0059303308 D,D2,D3,E+,E-,E,RMS= 0.25966E-02 0.25789E-02 0.26143E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.140E-01 predicted gradient component= 0.1787157089E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2578878537E-02 0.1396476792E-01 7.712786745 after 216 steps, step: 0.0080896475 D,D2,D3,E+,E-,E,RMS= 0.23374E-02 0.24247E-02 0.22501E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.187E-01 predicted gradient component= 0.1598436938E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2424719466E-02 0.1866446827E-01 6.357810582 after 217 steps, step: 0.0081387411 D,D2,D3,E+,E-,E,RMS= 0.22019E-02 0.22623E-02 0.21415E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.392E-01 predicted gradient component= 0.1905391400E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2262280322E-02 0.3916683794E-01 7.180327864 after 218 steps, step: 0.0166863656 D,D2,D3,E+,E-,E,RMS= 0.19727E-02 0.20161E-02 0.19292E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.181E-01 predicted gradient component= 0.2114575182E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2016146837E-02 0.1812613701E-01 12.20811302 after 219 steps, step: 0.0043952550 D,D2,D3,E+,E-,E,RMS= 0.17931E-02 0.18209E-02 0.17652E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.152E-01 predicted gradient component= 0.1944044925E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1820890692E-02 0.1516136270E-01 10.72311186 after 220 steps, step: 0.0046152394 D,D2,D3,E+,E-,E,RMS= 0.16494E-02 0.16763E-02 0.16225E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.168E-01 predicted gradient component= 0.2039541869E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1676251293E-02 0.1683026188E-01 8.628741994 after 221 steps, step: 0.0052840004 D,D2,D3,E+,E-,E,RMS= 0.16917E-02 0.17660E-02 0.16173E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.648E-01 predicted gradient component= 0.2067963578E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1766028973E-02 0.6484220645E-01 5.083590460 after 222 steps, step: 0.0126995546 D,D2,D3,E+,E-,E,RMS= 0.12997E-02 0.13661E-02 0.12332E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.181E-01 predicted gradient component= 0.1987245923E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1366120108E-02 0.1806973548E-01 29.27333127 after 223 steps, step: 0.0006448196 D,D2,D3,E+,E-,E,RMS= 0.12237E-02 0.12591E-02 0.11884E-02 -1033.80473729 -1033.80473729 -1033.80473730 0.127E-01 predicted gradient component= 0.2053184289E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1259063437E-02 0.1267148824E-01 8.502881469 after 224 steps, step: 0.0013047970 D,D2,D3,E+,E-,E,RMS= 0.10077E-02 0.10560E-02 0.95948E-03 -1033.80473729 -1033.80473729 -1033.80473730 0.182E-01 predicted gradient component= 0.2135038812E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1055962088E-02 0.1821777075E-01 19.23377277 after 225 steps, step: 0.0060835033 D,D2,D3,E+,E-,E,RMS= 0.74942E-03 0.79907E-03 0.69978E-03 -1033.80473729 -1033.80473729 -1033.80473730 0.219E-01 predicted gradient component= 0.1862190402E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7990688766E-03 0.2186173635E-01 32.14906987 after 226 steps, step: 0.0076185211 D,D2,D3,E+,E-,E,RMS= 0.71077E-03 0.73017E-03 0.69137E-03 -1033.80473729 -1033.80473729 -1033.80473730 0.659E-01 predicted gradient component= 0.2055458026E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7301722749E-03 0.6588865635E-01 9.435663886 after 227 steps, step: 0.0231065928 D,D2,D3,E+,E-,E,RMS= 0.17963E-03 0.21947E-03 0.13978E-03 -1033.80473729 -1033.80473730 -1033.80473730 0.190E-01 predicted gradient component= 0.2103206498E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2194672062E-03 0.1904397237E-01 232.7022235 after 228 steps, step: 0.0005210170 D,D2,D3,E+,E-,E,RMS= 0.29104E-04 0.96611E-04 -0.38403E-04 -1033.80473729 -1033.80473730 -1033.80473730 0.170E-01 predicted gradient component= 0.2188471626E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9661092870E-04 0.1704638331E-01 127.1660247 after 229 steps, step: 0.0004094743 D,D2,D3,E+,E-,E,RMS= -0.23419E-03 -0.19907E-03 -0.26932E-03 -1033.80473730 -1033.80473730 -1033.80473730 0.186E-01 predicted gradient component= 0.2019078238E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1990727939E-03 0.1856767817E-01 148.5304530 after 230 steps, step: 0.0067167955 D,D2,D3,E+,E-,E,RMS= -0.26239E-03 -0.20361E-03 -0.32117E-03 -1033.80473730 -1033.80473730 -1033.80473730 0.719E-01 predicted gradient component= 0.2428350854E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2036056571E-03 0.7194197462E-01 2.226295299 after 231 steps, step: 0.0192167507 D,D2,D3,E+,E-,E,RMS= -0.76398E-03 -0.72566E-03 -0.80230E-03 -1033.80473730 -1033.80473730 -1033.80473730 0.224E-01 predicted gradient component= 0.2215756467E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7256554658E-03 0.2240462761E-01 71.94182822 after 232 steps, step: 0.0029528133 D,D2,D3,E+,E-,E,RMS= -0.97680E-03 -0.90277E-03 -0.10508E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.141E-01 predicted gradient component= 0.2034994395E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9027720186E-03 0.1406578359E-01 19.61918946 after 233 steps, step: 0.0062638225 D,D2,D3,E+,E-,E,RMS= -0.11360E-02 -0.11041E-02 -0.11678E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.167E-01 predicted gradient component= 0.2403339749E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1104126423E-02 0.1674890732E-01 18.23653524 after 234 steps, step: 0.0129676208 D,D2,D3,E+,E-,E,RMS= -0.14261E-02 -0.13697E-02 -0.14824E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.226E-01 predicted gradient component= 0.2402202881E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1369747864E-02 0.2258885864E-01 19.39199529 after 235 steps, step: 0.0133821196 D,D2,D3,E+,E-,E,RMS= -0.15598E-02 -0.15019E-02 -0.16177E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.396E-01 predicted gradient component= 0.2627302820E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1501867485E-02 0.3958490197E-01 8.797022519 after 236 steps, step: 0.0280364281 D,D2,D3,E+,E-,E,RMS= -0.17999E-02 -0.17537E-02 -0.18461E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.134E-01 predicted gradient component= 0.2441993274E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1753683291E-02 0.1342036290E-01 14.35925219 after 237 steps, step: 0.0066652802 D,D2,D3,E+,E-,E,RMS= -0.19008E-02 -0.18320E-02 -0.19697E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.137E-01 predicted gradient component= 0.2277147360E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1832037765E-02 0.1370694974E-01 4.276902765 after 238 steps, step: 0.0028636850 D,D2,D3,E+,E-,E,RMS= -0.20568E-02 -0.20458E-02 -0.20678E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.171E-01 predicted gradient component= 0.2357865014E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2045815543E-02 0.1707684975E-01 10.44951384 after 239 steps, step: 0.0017134601 D,D2,D3,E+,E-,E,RMS= -0.21273E-02 -0.20711E-02 -0.21835E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.552E-01 predicted gradient component= 0.2485194273E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2071126699E-02 0.5516032397E-01 1.222095973 after 240 steps, step: 0.0085391789 D,D2,D3,E+,E-,E,RMS= -0.24693E-02 -0.24203E-02 -0.25183E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.168E-01 predicted gradient component= 0.2422666512E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2420254547E-02 0.1680632899E-01 14.42525327 after 241 steps, step: 0.0048069212 D,D2,D3,E+,E-,E,RMS= -0.25666E-02 -0.25368E-02 -0.25964E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.128E-01 predicted gradient component= 0.2578417480E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2536824082E-02 0.1281597861E-01 4.595097301 after 242 steps, step: 0.0063357986 D,D2,D3,E+,E-,E,RMS= -0.27530E-02 -0.27244E-02 -0.27816E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.173E-01 predicted gradient component= 0.2584101821E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2724448131E-02 0.1729893364E-01 6.886680882 after 243 steps, step: 0.0142421755 D,D2,D3,E+,E-,E,RMS= -0.30041E-02 -0.29312E-02 -0.30770E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.417E-01 predicted gradient component= 0.2803517418E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2931157524E-02 0.4172702153E-01 7.052142088 after 244 steps, step: 0.0209062556 D,D2,D3,E+,E-,E,RMS= -0.32942E-02 -0.32434E-02 -0.33450E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.242E-01 predicted gradient component= 0.2779643182E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3243384027E-02 0.2415650726E-01 9.626565962 after 245 steps, step: 0.0148857807 D,D2,D3,E+,E-,E,RMS= -0.36289E-02 -0.36303E-02 -0.36275E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.165E-01 predicted gradient component= 0.2943352229E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3630314166E-02 0.1646994994E-01 10.65831004 after 246 steps, step: 0.0193710935 D,D2,D3,E+,E-,E,RMS= -0.38781E-02 -0.38744E-02 -0.38818E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.223E-01 predicted gradient component= 0.2931983545E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3874350151E-02 0.2229225190E-01 6.298759149 after 247 steps, step: 0.0126042509 D,D2,D3,E+,E-,E,RMS= -0.40905E-02 -0.40572E-02 -0.41237E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.438E-01 predicted gradient component= 0.2783053787E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4057218449E-02 0.4379740853E-01 4.507233227 after 248 steps, step: 0.0204288826 D,D2,D3,E+,E-,E,RMS= -0.44311E-02 -0.43691E-02 -0.44930E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.208E-01 predicted gradient component= 0.3157083484E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4369140430E-02 0.2078788579E-01 7.139207036 after 249 steps, step: 0.0006667135 D,D2,D3,E+,E-,E,RMS= -0.47012E-02 -0.46592E-02 -0.47431E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.216E-01 predicted gradient component= 0.3059312803E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4659207967E-02 0.2163553536E-01 6.225683391 after 250 steps, step: 0.0009267225 D,D2,D3,E+,E-,E,RMS= -0.50204E-02 -0.49802E-02 -0.50606E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.272E-01 predicted gradient component= 0.2852402758E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4980218471E-02 0.2716648825E-01 6.445711291 after 251 steps, step: 0.0043071854 D,D2,D3,E+,E-,E,RMS= -0.51550E-02 -0.51245E-02 -0.51856E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.803E-01 predicted gradient component= 0.3096829460E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5124456615E-02 0.8025321016E-01 2.814701238 after 252 steps, step: 0.0142714967 D,D2,D3,E+,E-,E,RMS= -0.58412E-02 -0.57925E-02 -0.58899E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.268E-01 predicted gradient component= 0.2996785042E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5792512225E-02 0.2676734791E-01 11.53308934 after 253 steps, step: 0.0039537195 D,D2,D3,E+,E-,E,RMS= -0.60672E-02 -0.60342E-02 -0.61002E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.179E-01 predicted gradient component= 0.3428795026E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6034238703E-02 0.1794899956E-01 4.005915084 after 254 steps, step: 0.0045151615 D,D2,D3,E+,E-,E,RMS= -0.63228E-02 -0.63145E-02 -0.63311E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.241E-01 predicted gradient component= 0.3136619853E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6314480159E-02 0.2413614645E-01 4.438076441 after 255 steps, step: 0.0088822428 D,D2,D3,E+,E-,E,RMS= -0.68239E-02 -0.67720E-02 -0.68758E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.306E-01 predicted gradient component= 0.3109335012E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6772033577E-02 0.3057874442E-01 6.756514305 after 256 steps, step: 0.0126599857 D,D2,D3,E+,E-,E,RMS= -0.72769E-02 -0.72199E-02 -0.73338E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.630E-01 predicted gradient component= 0.3208242561E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7219895692E-02 0.6295143748E-01 6.203166013 after 257 steps, step: 0.0315959513 D,D2,D3,E+,E-,E,RMS= -0.78953E-02 -0.78240E-02 -0.79667E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.289E-01 predicted gradient component= 0.3203695087E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7823953950E-02 0.2890367605E-01 7.720626447 after 258 steps, step: 0.0101075825 D,D2,D3,E+,E-,E,RMS= -0.81418E-02 -0.81146E-02 -0.81690E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.264E-01 predicted gradient component= 0.3143441063E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8114569596E-02 0.2644970477E-01 3.581405545 after 259 steps, step: 0.0006043662 D,D2,D3,E+,E-,E,RMS= -0.89030E-02 -0.88825E-02 -0.89236E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.331E-01 predicted gradient component= 0.3626610123E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8882506938E-02 0.3310680954E-01 8.645502313 after 260 steps, step: 0.0170941100 D,D2,D3,E+,E-,E,RMS= -0.89858E-02 -0.89210E-02 -0.90506E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.780E-01 predicted gradient component= 0.3361719791E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8921042351E-02 0.7804378618E-01 0.4319608805 after 261 steps, step: 0.0307771670 D,D2,D3,E+,E-,E,RMS= -0.97912E-02 -0.97169E-02 -0.98655E-02 -1033.80473730 -1033.80473730 -1033.80473730 0.245E-01 predicted gradient component= 0.3578861651E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9716869568E-02 0.2451309769E-01 8.190160534 after 262 steps, step: 0.0005892798 D,D2,D3,E+,E-,E,RMS= -0.10041E-01 -0.99998E-02 -0.10083E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.195E-01 predicted gradient component= 0.3537934390E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9999818972E-02 0.1950848859E-01 2.829545266 after 263 steps, step: 0.0084546230 D,D2,D3,E+,E-,E,RMS= -0.10559E-01 -0.10472E-01 -0.10646E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.273E-01 predicted gradient component= 0.3974491847E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1047201629E-01 0.2726014741E-01 4.509134642 after 264 steps, step: 0.0231804772 D,D2,D3,E+,E-,E,RMS= -0.11078E-01 -0.11038E-01 -0.11118E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.588E-01 predicted gradient component= 0.3783497959E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1103820252E-01 0.5875235445E-01 5.129333643 after 265 steps, step: 0.0380521202 D,D2,D3,E+,E-,E,RMS= -0.11883E-01 -0.11822E-01 -0.11944E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.340E-01 predicted gradient component= 0.4110916052E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1182234229E-01 0.3402195272E-01 6.632693840 after 266 steps, step: 0.0367125188 D,D2,D3,E+,E-,E,RMS= -0.12642E-01 -0.12574E-01 -0.12710E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.275E-01 predicted gradient component= 0.4107505447E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1257402796E-01 0.2748227657E-01 5.978081736 after 267 steps, step: 0.0311738479 D,D2,D3,E+,E-,E,RMS= -0.13347E-01 -0.13295E-01 -0.13399E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.501E-01 predicted gradient component= 0.4324647307E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1329520720E-01 0.5014605276E-01 5.424354993 after 268 steps, step: 0.0404231586 D,D2,D3,E+,E-,E,RMS= -0.14078E-01 -0.14032E-01 -0.14124E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.380E-01 predicted gradient component= 0.4393996278E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1403242356E-01 0.3802767941E-01 5.253663889 after 269 steps, step: 0.0287562272 D,D2,D3,E+,E-,E,RMS= -0.14804E-01 -0.14741E-01 -0.14868E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.359E-01 predicted gradient component= 0.4210960469E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1474078047E-01 0.3592190845E-01 4.805423364 after 270 steps, step: 0.0130884485 D,D2,D3,E+,E-,E,RMS= -0.15956E-01 -0.15898E-01 -0.16014E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.720E-01 predicted gradient component= 0.4617959348E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1589775875E-01 0.7203421254E-01 7.277618763 after 271 steps, step: 0.0401956819 D,D2,D3,E+,E-,E,RMS= -0.17004E-01 -0.16962E-01 -0.17046E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.552E-01 predicted gradient component= 0.4606590664E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1696177841E-01 0.5520501325E-01 6.273043067 after 272 steps, step: 0.0165446813 D,D2,D3,E+,E-,E,RMS= -0.17627E-01 -0.17587E-01 -0.17667E-01 -1033.80473730 -1033.80473730 -1033.80473730 0.410E-01 predicted gradient component= 0.4674802767E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1758724895E-01 0.4104197832E-01 3.556386454 after 273 steps, step: 0.0018144279 D,D2,D3,E+,E-,E,RMS= -0.19005E-01 -0.18968E-01 -0.19041E-01 -1033.80473730 -1033.80473731 -1033.80473730 0.436E-01 predicted gradient component= 0.4473577064E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1896833276E-01 0.4359003759E-01 7.280997382 after 274 steps, step: 0.0221047296 D,D2,D3,E+,E-,E,RMS= -0.19572E-01 -0.19556E-01 -0.19589E-01 -1033.80473730 -1033.80473731 -1033.80473730 0.747E-01 predicted gradient component= 0.4723688107E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1955592400E-01 0.7465413475E-01 3.004671325 after 275 steps, step: 0.0280357529 D,D2,D3,E+,E-,E,RMS= -0.20284E-01 -0.20232E-01 -0.20335E-01 -1033.80473730 -1033.80473731 -1033.80473730 0.479E-01 predicted gradient component= 0.4612275006E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2023224594E-01 0.4790109290E-01 3.342792204 after 276 steps, step: 0.0076222100 D,D2,D3,E+,E-,E,RMS= -0.21807E-01 -0.21755E-01 -0.21859E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.354E-01 predicted gradient component= 0.5012452675E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2175476804E-01 0.3540611848E-01 6.998567371 after 277 steps, step: 0.0460302806 D,D2,D3,E+,E-,E,RMS= -0.22575E-01 -0.22493E-01 -0.22656E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.380E-01 predicted gradient component= 0.4778257789E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2249282092E-01 0.3795329417E-01 3.281281978 after 278 steps, step: 0.0343015405 D,D2,D3,E+,E-,E,RMS= -0.23492E-01 -0.23404E-01 -0.23580E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.133 predicted gradient component= 0.5246647561E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2340406395E-01 0.1330738443 3.893524777 after 279 steps, step: 0.0802141743 D,D2,D3,E+,E-,E,RMS= -0.25772E-01 -0.25735E-01 -0.25808E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.446E-01 predicted gradient component= 0.5200035957E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2573537942E-01 0.4455801367E-01 9.058795795 after 280 steps, step: 0.0321956149 D,D2,D3,E+,E-,E,RMS= -0.26581E-01 -0.26555E-01 -0.26607E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.318E-01 predicted gradient component= 0.5226183930E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2655508126E-01 0.3181137281E-01 3.086798474 after 281 steps, step: 0.0015164034 D,D2,D3,E+,E-,E,RMS= -0.27325E-01 -0.27295E-01 -0.27355E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.353E-01 predicted gradient component= 0.5156834959E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2729488714E-01 0.3528271362E-01 2.710419266 after 282 steps, step: 0.0074566692 D,D2,D3,E+,E-,E,RMS= -0.26272E-01 -0.26213E-01 -0.26330E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.178 predicted gradient component= 0.5190941010E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2621317019E-01 0.1783205120 4.126616303 after 283 steps, step: 0.0339929195 D,D2,D3,E+,E-,E,RMS= -0.28858E-01 -0.28813E-01 -0.28903E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.452E-01 predicted gradient component= 0.5147740012E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2881314749E-01 0.4515256915E-01 9.023579612 after 284 steps, step: 0.0030301505 D,D2,D3,E+,E-,E,RMS= -0.29329E-01 -0.29305E-01 -0.29353E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.260E-01 predicted gradient component= 0.5300080375E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2930523524E-01 0.2597893050E-01 1.679180347 after 285 steps, step: 0.0092717836 D,D2,D3,E+,E-,E,RMS= -0.30243E-01 -0.30228E-01 -0.30258E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.381E-01 predicted gradient component= 0.5479705578E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3022820319E-01 0.3809750765E-01 3.053333811 after 286 steps, step: 0.0309180398 D,D2,D3,E+,E-,E,RMS= -0.31220E-01 -0.31145E-01 -0.31295E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.463E-01 predicted gradient component= 0.5076117304E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3114517244E-01 0.4627230635E-01 2.944177787 after 287 steps, step: 0.0306718597 D,D2,D3,E+,E-,E,RMS= -0.32344E-01 -0.32268E-01 -0.32421E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.125 predicted gradient component= 0.5414904081E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3226766932E-01 0.1250038856 3.478704552 after 288 steps, step: 0.0974168256 D,D2,D3,E+,E-,E,RMS= -0.34450E-01 -0.34419E-01 -0.34482E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.573E-01 predicted gradient component= 0.5450147000E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3441855496E-01 0.5728029456E-01 6.249203782 after 289 steps, step: 0.0406507204 D,D2,D3,E+,E-,E,RMS= -0.35528E-01 -0.35469E-01 -0.35586E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.390E-01 predicted gradient component= 0.5518359103E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3546876013E-01 0.3904396609E-01 2.960930037 after 290 steps, step: 0.0168811139 D,D2,D3,E+,E-,E,RMS= -0.36922E-01 -0.36914E-01 -0.36929E-01 -1033.80473731 -1033.80473731 -1033.80473730 0.518E-01 predicted gradient component= 0.5176161721E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3691446407E-01 0.5180616034E-01 3.916361725 after 291 steps, step: 0.0366625575 D,D2,D3,E+,E-,E,RMS= -0.39340E-01 -0.39297E-01 -0.39382E-01 -1033.80473731 -1033.80473732 -1033.80473730 0.694E-01 predicted gradient component= 0.5391029845E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3929737646E-01 0.6935454004E-01 6.063795110 after 292 steps, step: 0.0749054488 D,D2,D3,E+,E-,E,RMS= -0.42337E-01 -0.42308E-01 -0.42366E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.935E-01 predicted gradient component= 0.5367155609E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4230763260E-01 0.9350543215E-01 7.115160911 after 293 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.44618E-01 -0.44593E-01 -0.44643E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.486E-01 predicted gradient component= 0.5219362720E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4459278954E-01 0.4862999208E-01 5.124498753 after 294 steps, step: 0.1034502739 D,D2,D3,E+,E-,E,RMS= -0.45732E-01 -0.45638E-01 -0.45825E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.454E-01 predicted gradient component= 0.5209130904E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4563839920E-01 0.4543242617E-01 2.291074347 after 295 steps, step: 0.0480872023 D,D2,D3,E+,E-,E,RMS= -0.46959E-01 -0.46912E-01 -0.47006E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.442E-01 predicted gradient component= 0.5236415745E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4691160459E-01 0.4416775882E-01 2.714052100 after 296 steps, step: 0.0746040079 D,D2,D3,E+,E-,E,RMS= -0.48501E-01 -0.48469E-01 -0.48532E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.494E-01 predicted gradient component= 0.5362608135E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4846923329E-01 0.4943006983E-01 3.213644200 after 297 steps, step: 0.1046644976 D,D2,D3,E+,E-,E,RMS= -0.50454E-01 -0.50380E-01 -0.50529E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.497E-01 predicted gradient component= 0.5378524293E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5037987287E-01 0.4972070074E-01 3.792466051 after 298 steps, step: 0.1517032618 D,D2,D3,E+,E-,E,RMS= -0.51895E-01 -0.51851E-01 -0.51938E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.674E-01 predicted gradient component= 0.5308038453E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5185131402E-01 0.6737524585E-01 2.837808800 after 299 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.53033E-01 -0.52980E-01 -0.53086E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.386E-01 predicted gradient component= 0.5292122296E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5297969179E-01 0.3864469070E-01 2.129830746 after 300 steps, step: 0.0924384841 D,D2,D3,E+,E-,E,RMS= -0.53763E-01 -0.53735E-01 -0.53791E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.323E-01 predicted gradient component= 0.5131823855E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5373452807E-01 0.3226703190E-01 1.404750936 after 301 steps, step: 0.0526610074 D,D2,D3,E+,E-,E,RMS= -0.54630E-01 -0.54583E-01 -0.54677E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.394E-01 predicted gradient component= 0.5234142009E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5458262579E-01 0.3939515653E-01 1.553786957 after 302 steps, step: 0.0620639866 D,D2,D3,E+,E-,E,RMS= -0.55441E-01 -0.55384E-01 -0.55498E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.572E-01 predicted gradient component= 0.5442188922E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5538378405E-01 0.5720731733E-01 1.446557450 after 303 steps, step: 0.0974057013 D,D2,D3,E+,E-,E,RMS= -0.56307E-01 -0.56288E-01 -0.56326E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.378E-01 predicted gradient component= 0.5286437954E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5628798726E-01 0.3776604723E-01 1.606387542 after 304 steps, step: 0.0417516327 D,D2,D3,E+,E-,E,RMS= -0.57305E-01 -0.57271E-01 -0.57338E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.340E-01 predicted gradient component= 0.5449010132E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5727107095E-01 0.3403152726E-01 1.716544965 after 305 steps, step: 0.0486245110 D,D2,D3,E+,E-,E,RMS= -0.57894E-01 -0.57817E-01 -0.57972E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.567E-01 predicted gradient component= 0.5509264156E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5781695853E-01 0.5668415857E-01 0.9441651755 after 306 steps, step: 0.0467623810 D,D2,D3,E+,E-,E,RMS= -0.58465E-01 -0.58400E-01 -0.58530E-01 -1033.80473732 -1033.80473732 -1033.80473730 0.294E-01 predicted gradient component= 0.5492211130E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5840027795E-01 0.2943484846E-01 0.9988298582 after 307 steps, step: 0.0317312583 D,D2,D3,E+,E-,E,RMS= -0.59119E-01 -0.59048E-01 -0.59191E-01 -1033.80473732 -1033.80473733 -1033.80473730 0.268E-01 predicted gradient component= 0.5243236956E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5904767180E-01 0.2681725125E-01 1.096391829 after 308 steps, step: 0.0407664156 D,D2,D3,E+,E-,E,RMS= -0.59608E-01 -0.59541E-01 -0.59676E-01 -1033.80473732 -1033.80473733 -1033.80473730 0.334E-01 predicted gradient component= 0.5434230843E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5954053400E-01 0.3335893611E-01 0.8277759244 after 309 steps, step: 0.0420001865 D,D2,D3,E+,E-,E,RMS= -0.60053E-01 -0.60011E-01 -0.60095E-01 -1033.80473732 -1033.80473733 -1033.80473730 0.582E-01 predicted gradient component= 0.5405809134E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6001141734E-01 0.5817269052E-01 0.7846562535 after 310 steps, step: 0.0786823970 D,D2,D3,E+,E-,E,RMS= -0.60700E-01 -0.60653E-01 -0.60746E-01 -1033.80473732 -1033.80473733 -1033.80473730 0.304E-01 predicted gradient component= 0.5558149496E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6065333147E-01 0.3035760008E-01 1.058332839 after 311 steps, step: 0.0324955336 D,D2,D3,E+,E-,E,RMS= -0.61429E-01 -0.61382E-01 -0.61476E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.311E-01 predicted gradient component= 0.5409219739E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6138170659E-01 0.3112751160E-01 1.186632242 after 312 steps, step: 0.0458108970 D,D2,D3,E+,E-,E,RMS= -0.62012E-01 -0.61977E-01 -0.62047E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.352E-01 predicted gradient component= 0.5442188922E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6197719034E-01 0.3519324920E-01 0.9608111452 after 313 steps, step: 0.0631646278 D,D2,D3,E+,E-,E,RMS= -0.61939E-01 -0.61861E-01 -0.62018E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.101 predicted gradient component= 0.5486526788E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6186074259E-01 0.1010046326 0.1882417542 after 314 steps, step: 0.1206144969 D,D2,D3,E+,E-,E,RMS= -0.62944E-01 -0.62835E-01 -0.63053E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.271E-01 predicted gradient component= 0.5409219739E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6283492196E-01 0.2709967786E-01 1.550378888 after 315 steps, step: 0.0039214605 D,D2,D3,E+,E-,E,RMS= -0.63110E-01 -0.63077E-01 -0.63142E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.204E-01 predicted gradient component= 0.5353513188E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6307740604E-01 0.2044701737E-01 0.3844230448 after 316 steps, step: 0.0028111176 D,D2,D3,E+,E-,E,RMS= -0.63656E-01 -0.63579E-01 -0.63733E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.270E-01 predicted gradient component= 0.5377387424E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6357887678E-01 0.2695813633E-01 0.7887379710 after 317 steps, step: 0.0391466808 D,D2,D3,E+,E-,E,RMS= -0.64249E-01 -0.64148E-01 -0.64349E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.363E-01 predicted gradient component= 0.5569518180E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6414779817E-01 0.3630603363E-01 0.8868915191 after 318 steps, step: 0.0682319750 D,D2,D3,E+,E-,E,RMS= -0.65075E-01 -0.65036E-01 -0.65115E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.414E-01 predicted gradient component= 0.5346691978E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6503569828E-01 0.4140404610E-01 1.365250379 after 319 steps, step: 0.1760259150 D,D2,D3,E+,E-,E,RMS= -0.65900E-01 -0.65841E-01 -0.65960E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.288E-01 predicted gradient component= 0.5366018740E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6584081897E-01 0.2876339768E-01 1.222829091 after 320 steps, step: 0.1301088444 D,D2,D3,E+,E-,E,RMS= -0.66661E-01 -0.66597E-01 -0.66724E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.300E-01 predicted gradient component= 0.5585434337E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6659661818E-01 0.2997452199E-01 1.134891274 after 321 steps, step: 0.1580029456 D,D2,D3,E+,E-,E,RMS= -0.67131E-01 -0.67076E-01 -0.67185E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.466E-01 predicted gradient component= 0.5750280252E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6707620667E-01 0.4661306602E-01 0.7149904774 after 322 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.67572E-01 -0.67528E-01 -0.67616E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.242E-01 predicted gradient component= 0.5466063158E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6752776549E-01 0.2419728225E-01 0.6687009680 after 323 steps, step: 0.1177708846 D,D2,D3,E+,E-,E,RMS= -0.68007E-01 -0.67951E-01 -0.68062E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.232E-01 predicted gradient component= 0.5368292477E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6795130841E-01 0.2318392652E-01 0.6233035520 after 324 steps, step: 0.1225543321 D,D2,D3,E+,E-,E,RMS= -0.68583E-01 -0.68560E-01 -0.68607E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.370E-01 predicted gradient component= 0.5552465154E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6855982987E-01 0.3699973155E-01 0.8875772614 after 325 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.69202E-01 -0.69144E-01 -0.69259E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.321E-01 predicted gradient component= 0.5428546501E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6914428311E-01 0.3207973246E-01 0.8452661793 after 326 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.69727E-01 -0.69694E-01 -0.69759E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.286E-01 predicted gradient component= 0.5284164217E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6969437710E-01 0.2857323790E-01 0.7892946532 after 327 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.70206E-01 -0.70155E-01 -0.70256E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.467E-01 predicted gradient component= 0.5298943506E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7015501514E-01 0.4673333725E-01 0.6566002999 after 328 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.70759E-01 -0.70697E-01 -0.70821E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.346E-01 predicted gradient component= 0.5597939889E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7069688216E-01 0.3462646225E-01 0.7664652229 after 329 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.71330E-01 -0.71260E-01 -0.71400E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.282E-01 predicted gradient component= 0.5422862159E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7126039605E-01 0.2816641822E-01 0.7907813107 after 330 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.71796E-01 -0.71760E-01 -0.71831E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.309E-01 predicted gradient component= 0.5461515684E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7176025780E-01 0.3085814696E-01 0.6965718387 after 331 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.72260E-01 -0.72201E-01 -0.72319E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.206E-01 predicted gradient component= 0.5514948498E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7220130675E-01 0.2055139764E-01 0.6108600652 after 332 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.72633E-01 -0.72588E-01 -0.72678E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.186E-01 predicted gradient component= 0.5736637831E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7258773822E-01 0.1861833847E-01 0.5323646677 after 333 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.72936E-01 -0.72886E-01 -0.72986E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.194E-01 predicted gradient component= 0.5589981811E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7288621638E-01 0.1943499851E-01 0.4095124845 after 334 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.73242E-01 -0.73161E-01 -0.73322E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.147E-01 predicted gradient component= 0.5391029845E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7316095969E-01 0.1470984522E-01 0.3755326835 after 335 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.73490E-01 -0.73424E-01 -0.73556E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.191E-01 predicted gradient component= 0.5339870768E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7342426089E-01 0.1913163424E-01 0.3586024478 after 336 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.73738E-01 -0.73662E-01 -0.73813E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.123E-01 predicted gradient component= 0.5295532901E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7366230333E-01 0.1232489185E-01 0.3231536764 after 337 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.73914E-01 -0.73871E-01 -0.73957E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.125E-01 predicted gradient component= 0.5395577318E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7387085277E-01 0.1249147790E-01 0.2823162755 after 338 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74100E-01 -0.74051E-01 -0.74150E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.203E-01 predicted gradient component= 0.5219362720E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7405060090E-01 0.2028561138E-01 0.2427368947 after 339 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74248E-01 -0.74221E-01 -0.74276E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.159E-01 predicted gradient component= 0.5449010132E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7422095743E-01 0.1593493804E-01 0.2295261911 after 340 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74499E-01 -0.74396E-01 -0.74601E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.156E-01 predicted gradient component= 0.5524043445E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7439625053E-01 0.1558552017E-01 0.2356208708 after 341 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74586E-01 -0.74552E-01 -0.74620E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.117E-01 predicted gradient component= 0.5225047062E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7455238305E-01 0.1166697194E-01 0.2094265973 after 342 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74747E-01 -0.74705E-01 -0.74789E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.100E-01 predicted gradient component= 0.5594529284E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7470500643E-01 0.1001189204E-01 0.2043014181 after 343 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.74867E-01 -0.74843E-01 -0.74891E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.153E-01 predicted gradient component= 0.5678657544E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7484284001E-01 0.1529327773E-01 0.1841640097 after 344 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75079E-01 -0.74970E-01 -0.75187E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.118E-01 predicted gradient component= 0.5210267773E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7497028583E-01 0.1179978301E-01 0.1699951142 after 345 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75170E-01 -0.75109E-01 -0.75231E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.111E-01 predicted gradient component= 0.5372839951E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7510858796E-01 0.1109059093E-01 0.1841362302 after 346 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75264E-01 -0.75227E-01 -0.75302E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.128E-01 predicted gradient component= 0.5521769708E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7522712027E-01 0.1284906241E-01 0.1575659391 after 347 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75425E-01 -0.75353E-01 -0.75497E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.101E-01 predicted gradient component= 0.5360334399E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7535316308E-01 0.1010796352E-01 0.1672694250 after 348 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75567E-01 -0.75507E-01 -0.75628E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.124E-01 predicted gradient component= 0.5601350495E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7550665146E-01 0.1244283934E-01 0.2032779649 after 349 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75664E-01 -0.75631E-01 -0.75696E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.921E-02 predicted gradient component= 0.5558149496E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7563147663E-01 0.9211632310E-02 0.1650439345 after 350 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75805E-01 -0.75772E-01 -0.75838E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.128E-01 predicted gradient component= 0.5218225851E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7577210141E-01 0.1282637081E-01 0.1855891289 after 351 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.75942E-01 -0.75909E-01 -0.75975E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.115E-01 predicted gradient component= 0.5619540389E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7590906507E-01 0.1149927931E-01 0.1804312276 after 352 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76086E-01 -0.76051E-01 -0.76120E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.108E-01 predicted gradient component= 0.5487663657E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7605084694E-01 0.1078200848E-01 0.1864303684 after 353 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76245E-01 -0.76209E-01 -0.76280E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.111E-01 predicted gradient component= 0.5439915185E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7620941027E-01 0.1106108629E-01 0.2080626651 after 354 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76406E-01 -0.76356E-01 -0.76456E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.877E-02 predicted gradient component= 0.5514948498E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7635563286E-01 0.8766098474E-02 0.1915020369 after 355 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76559E-01 -0.76515E-01 -0.76604E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.101E-01 predicted gradient component= 0.5314859663E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7651514199E-01 0.1010912793E-01 0.2084673976 after 356 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76726E-01 -0.76657E-01 -0.76795E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.884E-02 predicted gradient component= 0.5333049558E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7665692919E-01 0.8843164756E-02 0.1849633231 after 357 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.76866E-01 -0.76800E-01 -0.76931E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.110E-01 predicted gradient component= 0.5352376320E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7680041557E-01 0.1101443299E-01 0.1868302102 after 358 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77015E-01 -0.76934E-01 -0.77096E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.965E-02 predicted gradient component= 0.5170477380E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7693428874E-01 0.9649603838E-02 0.1740097648 after 359 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77100E-01 -0.77053E-01 -0.77146E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.134E-01 predicted gradient component= 0.5394440450E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7705338521E-01 0.1335172413E-01 0.1545635752 after 360 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77270E-01 -0.77172E-01 -0.77368E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.108E-01 predicted gradient component= 0.5261426850E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7717194470E-01 0.1078067488E-01 0.1536302982 after 361 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77301E-01 -0.77271E-01 -0.77330E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.145E-01 predicted gradient component= 0.5101128409E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7727148001E-01 0.1449456484E-01 0.1288124737 after 362 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77418E-01 -0.77375E-01 -0.77462E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.110E-01 predicted gradient component= 0.5202309694E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7737474764E-01 0.1099794092E-01 0.1334642663 after 363 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77549E-01 -0.77459E-01 -0.77638E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.129E-01 predicted gradient component= 0.5256879376E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7745948894E-01 0.1288964259E-01 0.1094007978 after 364 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77588E-01 -0.77548E-01 -0.77628E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.908E-02 predicted gradient component= 0.5608171705E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7754838316E-01 0.9077773129E-02 0.1146306513 after 365 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77644E-01 -0.77622E-01 -0.77665E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.907E-02 predicted gradient component= 0.5287574822E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7762221884E-01 0.9071253226E-02 0.9512183838E-01 after 366 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77739E-01 -0.77689E-01 -0.77790E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.158E-01 predicted gradient component= 0.5438778317E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7768861890E-01 0.1582916442E-01 0.8546948198E-01 after 367 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77806E-01 -0.77752E-01 -0.77861E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.128E-01 predicted gradient component= 0.5080664778E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7775191892E-01 0.1277745375E-01 0.8141280610E-01 after 368 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77885E-01 -0.77818E-01 -0.77953E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.114E-01 predicted gradient component= 0.5453557606E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7781830519E-01 0.1142170127E-01 0.8530932744E-01 after 369 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77931E-01 -0.77877E-01 -0.77985E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.117E-01 predicted gradient component= 0.5176161721E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7787729575E-01 0.1173183352E-01 0.7574808581E-01 after 370 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78017E-01 -0.77942E-01 -0.78092E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.972E-02 predicted gradient component= 0.5134097592E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7794183231E-01 0.9719793097E-02 0.8280092380E-01 after 371 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78090E-01 -0.78031E-01 -0.78149E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.112E-01 predicted gradient component= 0.5311449058E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7803108479E-01 0.1122005444E-01 0.1143806668 after 372 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78154E-01 -0.78092E-01 -0.78217E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.926E-02 predicted gradient component= 0.5334186426E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7809154714E-01 0.9262199586E-02 0.7742496749E-01 after 373 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78201E-01 -0.78173E-01 -0.78229E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.123E-01 predicted gradient component= 0.5237552614E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7817333062E-01 0.1226160053E-01 0.1046181342 after 374 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78313E-01 -0.78252E-01 -0.78374E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.111E-01 predicted gradient component= 0.5119318303E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7825172769E-01 0.1108853355E-01 0.1001857395 after 375 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78358E-01 -0.78365E-01 -0.78351E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.129E-01 predicted gradient component= 0.5309175322E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7836463957E-01 0.1292139855E-01 0.1440852319 after 376 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78553E-01 -0.78517E-01 -0.78588E-01 -1033.80473733 -1033.80473733 -1033.80473730 0.136E-01 predicted gradient component= 0.5445599527E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7851709998E-01 0.1363384309E-01 0.1941747955 after 377 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78695E-01 -0.78699E-01 -0.78691E-01 -1033.80473733 -1033.80473734 -1033.80473730 0.133E-01 predicted gradient component= 0.5159108696E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7869875739E-01 0.1330937217E-01 0.2308262639 after 378 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.78988E-01 -0.78920E-01 -0.79056E-01 -1033.80473733 -1033.80473734 -1033.80473730 0.481E-01 predicted gradient component= 0.5260289981E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7891999123E-01 0.4809904631E-01 0.2803267479 after 379 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.79224E-01 -0.79166E-01 -0.79282E-01 -1033.80473733 -1033.80473734 -1033.80473730 0.398E-01 predicted gradient component= 0.5084075383E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7916616778E-01 0.3980732369E-01 0.3109618051 after 380 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.79590E-01 -0.79519E-01 -0.79661E-01 -1033.80473733 -1033.80473734 -1033.80473730 0.344E-01 predicted gradient component= 0.5273932402E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7951881844E-01 0.3442298605E-01 0.4434807695 after 381 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.80059E-01 -0.80033E-01 -0.80086E-01 -1033.80473733 -1033.80473734 -1033.80473730 0.343E-01 predicted gradient component= 0.5359197530E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8003266548E-01 0.3425842949E-01 0.6420466343 after 382 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.80832E-01 -0.80780E-01 -0.80883E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.225E-01 predicted gradient component= 0.5156834959E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8078023386E-01 0.2245584287E-01 0.9254347788 after 383 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.81176E-01 -0.81091E-01 -0.81261E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.227 predicted gradient component= 0.5015863280E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8109066754E-01 0.2271830039 0.3828229460 after 384 steps, step: 0.1157783127 D,D2,D3,E+,E-,E,RMS= -0.82529E-01 -0.82500E-01 -0.82558E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.190 predicted gradient component= 0.5226183930E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8250031528E-01 0.1899002523 1.708657401 after 385 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.85339E-01 -0.85240E-01 -0.85438E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.132 predicted gradient component= 0.5203446563E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8523956700E-01 0.1321645394 3.213591777 after 386 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.90685E-01 -0.90661E-01 -0.90709E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.492E-01 predicted gradient component= 0.5043148121E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9066112505E-01 0.4919071478E-01 5.980025125 after 387 steps, step: 0.0601788629 D,D2,D3,E+,E-,E,RMS= -0.93130E-01 -0.93097E-01 -0.93162E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.671E-01 predicted gradient component= 0.4782805263E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9309666125E-01 0.6707266553E-01 2.616136991 after 388 steps, step: 0.0378953728 D,D2,D3,E+,E-,E,RMS= -0.94520E-01 -0.94475E-01 -0.94565E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.872E-01 predicted gradient component= 0.4534967957E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9447507535E-01 0.8717868924E-01 1.459024084 after 389 steps, step: 0.1974002197 D,D2,D3,E+,E-,E,RMS= -0.95549E-01 -0.95471E-01 -0.95627E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.424E-01 predicted gradient component= 0.4771436579E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9547075404E-01 0.4240309627E-01 1.042914876 after 390 steps, step: 0.0481024840 D,D2,D3,E+,E-,E,RMS= -0.95855E-01 -0.95819E-01 -0.95892E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.351E-01 predicted gradient component= 0.4738467396E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9581872820E-01 0.3511001133E-01 0.3631588152 after 391 steps, step: 0.0364453439 D,D2,D3,E+,E-,E,RMS= -0.97257E-01 -0.97239E-01 -0.97275E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.243E-01 predicted gradient component= 0.4496314432E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9723910863E-01 0.2431734166E-01 1.460709018 after 392 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.98545E-01 -0.98460E-01 -0.98630E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.331E-01 predicted gradient component= 0.4677076504E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9845953969E-01 0.3311794869E-01 1.239525453 after 393 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.99600E-01 -0.99551E-01 -0.99648E-01 -1033.80473734 -1033.80473735 -1033.80473730 0.223E-01 predicted gradient component= 0.4736193659E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9955099912E-01 0.2234091139E-01 1.096382194 after 394 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10047 -0.10041 -0.10053 -1033.80473734 -1033.80473735 -1033.80473730 0.178E-01 predicted gradient component= 0.4869207260E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1004113525 0.1777541691E-01 0.8568287769 after 395 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10110 -0.10106 -0.10114 -1033.80473735 -1033.80473735 -1033.80473730 0.338E-01 predicted gradient component= 0.4631601769E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1010627213 0.3384605466E-01 0.6445194131 after 396 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10173 -0.10170 -0.10175 -1033.80473735 -1033.80473735 -1033.80473730 0.254E-01 predicted gradient component= 0.4555431588E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1016977230 0.2543802292E-01 0.6244010287 after 397 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10232 -0.10229 -0.10236 -1033.80473735 -1033.80473735 -1033.80473730 0.220E-01 predicted gradient component= 0.4808953236E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1022870093 0.2201449960E-01 0.5761105937 after 398 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10285 -0.10277 -0.10293 -1033.80473735 -1033.80473735 -1033.80473730 0.266E-01 predicted gradient component= 0.4581579560E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1027690406 0.2661347292E-01 0.4690433389 after 399 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10329 -0.10322 -0.10336 -1033.80473735 -1033.80473735 -1033.80473730 0.191E-01 predicted gradient component= 0.4683897714E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1032248550 0.1906382682E-01 0.4415742245 after 400 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10370 -0.10364 -0.10377 -1033.80473735 -1033.80473735 -1033.80473730 0.194E-01 predicted gradient component= 0.4569074008E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1036398861 0.1940593315E-01 0.4004549984 after 401 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10410 -0.10401 -0.10420 -1033.80473735 -1033.80473735 -1033.80473730 0.160E-01 predicted gradient component= 0.4774847184E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1040052739 0.1597375333E-01 0.3513166813 after 402 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10438 -0.10433 -0.10444 -1033.80473735 -1033.80473735 -1033.80473730 0.121E-01 predicted gradient component= 0.4353069016E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1043283455 0.1210208020E-01 0.3096680699 after 403 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10469 -0.10459 -0.10480 -1033.80473735 -1033.80473735 -1033.80473730 0.212E-01 predicted gradient component= 0.4491766958E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1045901863 0.2124980329E-01 0.2503493287 after 404 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10490 -0.10484 -0.10496 -1033.80473735 -1033.80473735 -1033.80473730 0.162E-01 predicted gradient component= 0.4479261406E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1048405933 0.1623646998E-01 0.2388454576 after 405 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10510 -0.10507 -0.10513 -1033.80473735 -1033.80473735 -1033.80473730 0.160E-01 predicted gradient component= 0.4571347745E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1050747042 0.1599364059E-01 0.2228041915 after 406 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10537 -0.10529 -0.10546 -1033.80473735 -1033.80473735 -1033.80473730 0.140E-01 predicted gradient component= 0.4553157851E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1052885570 0.1401493152E-01 0.2031111942 after 407 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10551 -0.10548 -0.10555 -1033.80473735 -1033.80473735 -1033.80473730 0.113E-01 predicted gradient component= 0.4409912435E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1054813965 0.1133197268E-01 0.1828184382 after 408 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10575 -0.10566 -0.10584 -1033.80473735 -1033.80473735 -1033.80473730 0.199E-01 predicted gradient component= 0.4453113434E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1056570107 0.1991202483E-01 0.1662115966 after 409 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10593 -0.10582 -0.10603 -1033.80473735 -1033.80473735 -1033.80473730 0.158E-01 predicted gradient component= 0.4587263902E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1058163922 0.1583174575E-01 0.1506208133 after 410 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10603 -0.10598 -0.10607 -1033.80473735 -1033.80473735 -1033.80473730 0.157E-01 predicted gradient component= 0.4487219485E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1059798932 0.1570329313E-01 0.1542754651 after 411 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10618 -0.10613 -0.10622 -1033.80473735 -1033.80473735 -1033.80473730 0.121E-01 predicted gradient component= 0.4366711437E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1061287547 0.1205509293E-01 0.1402650214 after 412 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10629 -0.10627 -0.10630 -1033.80473735 -1033.80473735 -1033.80473730 0.108E-01 predicted gradient component= 0.4403091225E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1062739171 0.1076044054E-01 0.1365926986 after 413 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10645 -0.10642 -0.10648 -1033.80473735 -1033.80473735 -1033.80473730 0.135E-01 predicted gradient component= 0.4708908818E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1064213491 0.1354796246E-01 0.1385361197 after 414 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10660 -0.10655 -0.10666 -1033.80473735 -1033.80473735 -1033.80473730 0.108E-01 predicted gradient component= 0.4506546247E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1065462579 0.1078233136E-01 0.1172343036 after 415 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10670 -0.10669 -0.10671 -1033.80473735 -1033.80473735 -1033.80473730 0.168E-01 predicted gradient component= 0.4456524039E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1066875625 0.1681889295E-01 0.1324471893 after 416 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10686 -0.10680 -0.10693 -1033.80473735 -1033.80473735 -1033.80473730 0.136E-01 predicted gradient component= 0.4446292223E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1068043277 0.1364680825E-01 0.1093262215 after 417 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10700 -0.10693 -0.10707 -1033.80473735 -1033.80473735 -1033.80473730 0.146E-01 predicted gradient component= 0.4461071512E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1069335578 0.1463821818E-01 0.1208508222 after 418 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10712 -0.10706 -0.10717 -1033.80473735 -1033.80473735 -1033.80473730 0.116E-01 predicted gradient component= 0.4558842193E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1070615964 0.1159489063E-01 0.1195934779 after 419 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10723 -0.10719 -0.10726 -1033.80473735 -1033.80473735 -1033.80473730 0.123E-01 predicted gradient component= 0.4320099833E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1071858573 0.1226876190E-01 0.1159302879 after 420 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10737 -0.10734 -0.10741 -1033.80473735 -1033.80473735 -1033.80473730 0.916E-02 predicted gradient component= 0.4416733645E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1073378403 0.9161974725E-02 0.1415931515 after 421 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10752 -0.10746 -0.10759 -1033.80473735 -1033.80473735 -1033.80473730 0.827E-02 predicted gradient component= 0.4554294719E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1074608535 0.8266470345E-02 0.1144725519 after 422 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10754 -0.10751 -0.10756 -1033.80473735 -1033.80473735 -1033.80473730 0.393E-01 predicted gradient component= 0.4749836080E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1075082465 0.3925407630E-01 0.4408314591E-01 after 423 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10769 -0.10765 -0.10774 -1033.80473735 -1033.80473735 -1033.80473730 0.313E-01 predicted gradient component= 0.4756657290E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1076471592 0.3127773181E-01 0.1290443871 after 424 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10785 -0.10778 -0.10792 -1033.80473735 -1033.80473735 -1033.80473730 0.238E-01 predicted gradient component= 0.4571347745E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1077781770 0.2376010074E-01 0.1215624940 after 425 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10794 -0.10791 -0.10798 -1033.80473735 -1033.80473735 -1033.80473730 0.174E-01 predicted gradient component= 0.4686171451E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1079059859 0.1738068727E-01 0.1184446650 after 426 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10804 -0.10802 -0.10805 -1033.80473735 -1033.80473735 -1033.80473730 0.138E-01 predicted gradient component= 0.4642970453E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1080243408 0.1376302314E-01 0.1095631482 after 427 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10821 -0.10816 -0.10825 -1033.80473735 -1033.80473735 -1033.80473730 0.532E-02 predicted gradient component= 0.4574758350E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1081595761 0.5319914153E-02 0.1250331641 after 428 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10828 -0.10825 -0.10830 -1033.80473735 -1033.80473735 -1033.80473730 0.526E-02 predicted gradient component= 0.4421281119E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1082548486 0.5256871956E-02 0.8800765643E-01 after 429 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10843 -0.10833 -0.10853 -1033.80473735 -1033.80473735 -1033.80473730 0.961E-02 predicted gradient component= 0.4607727533E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1083339107 0.9608002554E-02 0.7297994794E-01 after 430 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10848 -0.10841 -0.10854 -1033.80473735 -1033.80473735 -1033.80473730 0.731E-02 predicted gradient component= 0.4590674507E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1084148653 0.7305576435E-02 0.7467113014E-01 after 431 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10854 -0.10848 -0.10860 -1033.80473735 -1033.80473735 -1033.80473730 0.883E-02 predicted gradient component= 0.4264393283E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1084835990 0.8834798616E-02 0.6335860053E-01 after 432 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10862 -0.10855 -0.10870 -1033.80473735 -1033.80473735 -1033.80473730 0.689E-02 predicted gradient component= 0.4483808880E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1085469291 0.6889996313E-02 0.5834349926E-01 after 433 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10868 -0.10860 -0.10875 -1033.80473735 -1033.80473735 -1033.80473730 0.656E-02 predicted gradient component= 0.4604316928E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1086037655 0.6558183222E-02 0.5233379724E-01 after 434 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10866 -0.10865 -0.10867 -1033.80473735 -1033.80473735 -1033.80473730 0.670E-02 predicted gradient component= 0.4480398275E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1086524407 0.6704760796E-02 0.4479899894E-01 after 435 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10877 -0.10870 -0.10885 -1033.80473735 -1033.80473735 -1033.80473730 0.544E-02 predicted gradient component= 0.4669118425E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1086976711 0.5439257909E-02 0.4161119308E-01 after 436 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10880 -0.10874 -0.10886 -1033.80473735 -1033.80473735 -1033.80473730 0.682E-02 predicted gradient component= 0.4390585673E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1087377042 0.6815205974E-02 0.3681614702E-01 after 437 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10883 -0.10877 -0.10888 -1033.80473735 -1033.80473735 -1033.80473730 0.569E-02 predicted gradient component= 0.4532694220E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1087735377 0.5686119737E-02 0.3294326943E-01 after 438 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10881 -0.10881 -0.10881 -1033.80473735 -1033.80473735 -1033.80473730 0.749E-02 predicted gradient component= 0.4339426596E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1088089370 0.7491771258E-02 0.3253340310E-01 after 439 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10886 -0.10884 -0.10887 -1033.80473735 -1033.80473735 -1033.80473730 0.629E-02 predicted gradient component= 0.4581579560E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1088393240 0.6293257230E-02 0.2791913240E-01 after 440 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10898 -0.10887 -0.10909 -1033.80473735 -1033.80473735 -1033.80473730 0.752E-02 predicted gradient component= 0.4763478501E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1088701972 0.7515636586E-02 0.2835782201E-01 after 441 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10895 -0.10890 -0.10900 -1033.80473735 -1033.80473735 -1033.80473730 0.617E-02 predicted gradient component= 0.4591811376E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1089001816 0.6174337560E-02 0.2753387768E-01 after 442 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10894 -0.10893 -0.10895 -1033.80473735 -1033.80473735 -1033.80473730 0.690E-02 predicted gradient component= 0.4538378562E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1089293881 0.6896032272E-02 0.2681230067E-01 after 443 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10900 -0.10896 -0.10905 -1033.80473735 -1033.80473735 -1033.80473730 0.527E-02 predicted gradient component= 0.4638422979E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1089624647 0.5268301224E-02 0.3035593923E-01 after 444 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10906 -0.10899 -0.10913 -1033.80473735 -1033.80473735 -1033.80473730 0.517E-02 predicted gradient component= 0.4448565960E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1089921952 0.5168483818E-02 0.2727761520E-01 after 445 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10909 -0.10902 -0.10917 -1033.80473735 -1033.80473735 -1033.80473730 0.134E-01 predicted gradient component= 0.4633875506E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1090208322 0.1344163876E-01 0.2626751360E-01 after 446 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10912 -0.10905 -0.10919 -1033.80473735 -1033.80473735 -1033.80473730 0.109E-01 predicted gradient component= 0.4592948244E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1090500906 0.1092152268E-01 0.2683018820E-01 after 447 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10915 -0.10908 -0.10923 -1033.80473735 -1033.80473735 -1033.80473730 0.982E-02 predicted gradient component= 0.4625917427E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1090822967 0.9818294693E-02 0.2952464118E-01 after 448 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10917 -0.10912 -0.10922 -1033.80473735 -1033.80473735 -1033.80473730 0.105E-01 predicted gradient component= 0.4672529030E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1091177820 0.1051931937E-01 0.3252014963E-01 after 449 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10921 -0.10916 -0.10927 -1033.80473735 -1033.80473735 -1033.80473730 0.872E-02 predicted gradient component= 0.4547473509E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1091552377 0.8717207539E-02 0.3431416557E-01 after 450 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10928 -0.10921 -0.10935 -1033.80473735 -1033.80473735 -1033.80473730 0.298E-01 predicted gradient component= 0.4558842193E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1092057676 0.2983715977E-01 0.4627032959E-01 after 451 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10928 -0.10925 -0.10931 -1033.80473735 -1033.80473735 -1033.80473730 0.242E-01 predicted gradient component= 0.4446292223E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1092532992 0.2422875927E-01 0.4350591026E-01 after 452 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10936 -0.10931 -0.10941 -1033.80473735 -1033.80473735 -1033.80473730 0.203E-01 predicted gradient component= 0.4730509318E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1093130872 0.2030114110E-01 0.5469426283E-01 after 453 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10948 -0.10942 -0.10954 -1033.80473735 -1033.80473735 -1033.80473730 0.159E-01 predicted gradient component= 0.4979483492E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1094153826 0.1589608381E-01 0.9349269087E-01 after 454 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10960 -0.10958 -0.10962 -1033.80473735 -1033.80473735 -1033.80473730 0.107E-01 predicted gradient component= 0.4499725037E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1095775904 0.1068571351E-01 0.1480301474 after 455 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10895 -0.10894 -0.10896 -1033.80473735 -1033.80473735 -1033.80473730 0.139 predicted gradient component= 0.4451976565E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1089397249 0.1386970781 0.5855214861 after 456 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.10945 -0.10941 -0.10948 -1033.80473735 -1033.80473735 -1033.80473730 0.117 predicted gradient component= 0.4390585673E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1094087980 0.1170618526 0.4287342828 after 457 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.11047 -0.11045 -0.11049 -1033.80473735 -1033.80473735 -1033.80473730 0.515E-01 predicted gradient component= 0.4523599273E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1104498031 0.5149618107E-01 0.9425142362 after 458 steps, step: 0.1870217286 D,D2,D3,E+,E-,E,RMS= -0.11096 -0.11094 -0.11097 -1033.80473735 -1033.80473735 -1033.80473730 0.161E-01 predicted gradient component= 0.4627054295E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1109425483 0.1614600736E-01 0.4441444918 after 459 steps, step: 0.0557325531 D,D2,D3,E+,E-,E,RMS= -0.11129 -0.11122 -0.11136 -1033.80473735 -1033.80473735 -1033.80473730 0.167E-01 predicted gradient component= 0.4673665899E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1112178374 0.1666916188E-01 0.2475224714 after 460 steps, step: 0.0069128347 D,D2,D3,E+,E-,E,RMS= -0.11133 -0.11128 -0.11139 -1033.80473735 -1033.80473735 -1033.80473730 0.431E-01 predicted gradient component= 0.4578168955E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1112814508 0.4306330875E-01 0.5716441047E-01 after 461 steps, step: 0.1247380012 D,D2,D3,E+,E-,E,RMS= -0.11157 -0.11150 -0.11165 -1033.80473735 -1033.80473735 -1033.80473730 0.218E-01 predicted gradient component= 0.4255298336E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1115016391 0.2176749080E-01 0.1974753487 after 462 steps, step: 0.0891298076 D,D2,D3,E+,E-,E,RMS= -0.11162 -0.11156 -0.11167 -1033.80473735 -1033.80473735 -1033.80473730 0.952E-02 predicted gradient component= 0.4353069016E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1115618784 0.9524707287E-02 0.5399637300E-01 after 463 steps, step: 0.0044226479 D,D2,D3,E+,E-,E,RMS= -0.11167 -0.11161 -0.11174 -1033.80473735 -1033.80473735 -1033.80473730 0.859E-02 predicted gradient component= 0.4753246685E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1116087929 0.8585506736E-02 0.4203470839E-01 after 464 steps, step: 0.0055189965 D,D2,D3,E+,E-,E,RMS= -0.11193 -0.11191 -0.11196 -1033.80473735 -1033.80473735 -1033.80473730 0.301E-01 predicted gradient component= 0.4661160347E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1119068926 0.3007682575E-01 0.2663819113 after 465 steps, step: 0.0419832669 D,D2,D3,E+,E-,E,RMS= -0.11238 -0.11231 -0.11244 -1033.80473735 -1033.80473735 -1033.80473730 0.470E-01 predicted gradient component= 0.4588400770E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1123109268 0.4697973019E-01 0.3597461319 after 466 steps, step: 0.0511989167 D,D2,D3,E+,E-,E,RMS= -0.11292 -0.11288 -0.11296 -1033.80473735 -1033.80473735 -1033.80473730 0.485E-01 predicted gradient component= 0.4347384674E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1128845369 0.4847850874E-01 0.5081387321 after 467 steps, step: 0.0849553536 D,D2,D3,E+,E-,E,RMS= -0.96797E-01 -0.96730E-01 -0.96864E-01 -1033.80473734 -1033.80473734 -1033.80473730 0.403 predicted gradient component= 0.4408775567E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9673005799E-01 0.4032984946 16.70057810 after 468 steps, step: 0.1710816593 D,D2,D3,E+,E-,E,RMS= -0.11297 -0.11289 -0.11306 -1033.80473735 -1033.80473735 -1033.80473730 0.591E-01 predicted gradient component= 0.4713456292E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1128898508 0.5907327242E-01 14.31465513 after 469 steps, step: 0.1616196547 D,D2,D3,E+,E-,E,RMS= -0.11326 -0.11314 -0.11339 -1033.80473735 -1033.80473735 -1033.80473730 0.234E-01 predicted gradient component= 0.4312141755E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1131415385 0.2338540426E-01 0.2224537921 after 470 steps, step: 0.0285420170 D,D2,D3,E+,E-,E,RMS= -0.11333 -0.11326 -0.11339 -1033.80473735 -1033.80473735 -1033.80473730 0.101E-01 predicted gradient component= 0.4295088729E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1132632674 0.1005772775E-01 0.1074743302 after 471 steps, step: 0.0278311570 D,D2,D3,E+,E-,E,RMS= -0.11338 -0.11331 -0.11345 -1033.80473735 -1033.80473735 -1033.80473730 0.966E-02 predicted gradient component= 0.4476987669E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1133094194 0.9661495347E-02 0.4073093184E-01 after 472 steps, step: 0.0060778573 D,D2,D3,E+,E-,E,RMS= -0.11352 -0.11347 -0.11356 -1033.80473735 -1033.80473735 -1033.80473730 0.341E-01 predicted gradient component= 0.4436060408E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1134723066 0.3409111219E-01 0.1435480005 after 473 steps, step: 0.0291336976 D,D2,D3,E+,E-,E,RMS= -0.11382 -0.11377 -0.11387 -1033.80473735 -1033.80473735 -1033.80473730 0.139E-01 predicted gradient component= 0.4281446309E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1137694447 0.1392711045E-01 0.2611756778 after 474 steps, step: 0.0096162716 D,D2,D3,E+,E-,E,RMS= -0.11418 -0.11409 -0.11426 -1033.80473735 -1033.80473735 -1033.80473730 0.254E-01 predicted gradient component= 0.4395133146E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1140942040 0.2535190190E-01 0.2846413252 after 475 steps, step: 0.0326633430 D,D2,D3,E+,E-,E,RMS= -0.11498 -0.11495 -0.11500 -1033.80473735 -1033.80473735 -1033.80473730 0.533E-01 predicted gradient component= 0.3884679245E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1149506065 0.5334795583E-01 0.7450178129 after 476 steps, step: 0.1688459890 D,D2,D3,E+,E-,E,RMS= -0.11466 -0.11460 -0.11473 -1033.80473735 -1033.80473735 -1033.80473730 0.876E-01 predicted gradient component= 0.3908553481E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1145952883 0.8758084087E-01 0.3100634757 after 477 steps, step: 0.0305009162 D,D2,D3,E+,E-,E,RMS= -0.11526 -0.11523 -0.11529 -1033.80473735 -1033.80473735 -1033.80473730 0.223E-01 predicted gradient component= 0.4008597898E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1152324564 0.2228463919E-01 0.5529414640 after 478 steps, step: 0.0394409265 D,D2,D3,E+,E-,E,RMS= -0.11536 -0.11530 -0.11541 -1033.80473735 -1033.80473735 -1033.80473730 0.979E-02 predicted gradient component= 0.4022240319E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1153020691 0.9790930415E-02 0.6037419765E-01 after 479 steps, step: 0.0170008682 D,D2,D3,E+,E-,E,RMS= -0.11540 -0.11535 -0.11545 -1033.80473735 -1033.80473735 -1033.80473730 0.110E-01 predicted gradient component= 0.4345110938E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1153475144 0.1102645325E-01 0.3939865036E-01 after 480 steps, step: 0.0064839694 D,D2,D3,E+,E-,E,RMS= -0.11548 -0.11546 -0.11551 -1033.80473735 -1033.80473735 -1033.80473730 0.230E-01 predicted gradient component= 0.4122284736E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1154600139 0.2299816549E-01 0.9743591705E-01 after 481 steps, step: 0.0147469089 D,D2,D3,E+,E-,E,RMS= -0.11578 -0.11571 -0.11586 -1033.80473735 -1033.80473735 -1033.80473730 0.399E-01 predicted gradient component= 0.4079083737E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1157104211 0.3991947911E-01 0.2164084686 after 482 steps, step: 0.0335284370 D,D2,D3,E+,E-,E,RMS= -0.11616 -0.11612 -0.11619 -1033.80473735 -1033.80473735 -1033.80473730 0.489E-01 predicted gradient component= 0.3850573194E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1161213834 0.4890762844E-01 0.3539074988 after 483 steps, step: 0.0502524174 D,D2,D3,E+,E-,E,RMS= -0.11574 -0.11568 -0.11579 -1033.80473735 -1033.80473735 -1033.80473730 0.104 predicted gradient component= 0.3807372195E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1156767764 0.1036904416 0.3843528635 after 484 steps, step: 0.0936009362 D,D2,D3,E+,E-,E,RMS= -0.11675 -0.11668 -0.11682 -1033.80473735 -1033.80473735 -1033.80473730 0.234E-01 predicted gradient component= 0.3809645932E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1166760036 0.2337487575E-01 0.8564119363 after 485 steps, step: 0.0296048100 D,D2,D3,E+,E-,E,RMS= -0.11684 -0.11679 -0.11690 -1033.80473735 -1033.80473735 -1033.80473730 0.133E-01 predicted gradient component= 0.3698232831E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1167908526 0.1326494319E-01 0.9833729752E-01 after 486 steps, step: 0.0031836400 D,D2,D3,E+,E-,E,RMS= -0.11704 -0.11696 -0.11713 -1033.80473735 -1033.80473735 -1033.80473730 0.222E-01 predicted gradient component= 0.3715285857E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1169632340 0.2223541904E-01 0.1473808919 after 487 steps, step: 0.0061092021 D,D2,D3,E+,E-,E,RMS= -0.11729 -0.11728 -0.11729 -1033.80473735 -1033.80473735 -1033.80473730 0.405E-01 predicted gradient component= 0.4006324161E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1172800544 0.4046718689E-01 0.2701400122 after 488 steps, step: 0.0220299110 D,D2,D3,E+,E-,E,RMS= -0.11779 -0.11775 -0.11784 -1033.80473735 -1033.80473735 -1033.80473730 0.496E-01 predicted gradient component= 0.3707327778E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1177531408 0.4955088117E-01 0.4017612190 after 489 steps, step: 0.0439163598 D,D2,D3,E+,E-,E,RMS= -0.11696 -0.11691 -0.11701 -1033.80473735 -1033.80473735 -1033.80473730 0.123 predicted gradient component= 0.3399236448E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1169076019 0.1226540787 0.7232539963 after 490 steps, step: 0.0614850935 D,D2,D3,E+,E-,E,RMS= -0.11829 -0.11822 -0.11836 -1033.80473735 -1033.80473735 -1033.80473730 0.250E-01 predicted gradient component= 0.3753939382E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1182191401 0.2500684832E-01 1.109412680 after 491 steps, step: 0.0189346563 D,D2,D3,E+,E-,E,RMS= -0.11836 -0.11830 -0.11841 -1033.80473735 -1033.80473735 -1033.80473730 0.113E-01 predicted gradient component= 0.3628883860E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1183006033 0.1125164483E-01 0.6886118366E-01 after 492 steps, step: 0.0036822009 D,D2,D3,E+,E-,E,RMS= -0.11839 -0.11836 -0.11842 -1033.80473735 -1033.80473735 -1033.80473730 0.120E-01 predicted gradient component= 0.3747118171E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1183598615 0.1204780146E-01 0.5006612677E-01 after 493 steps, step: 0.0026656175 D,D2,D3,E+,E-,E,RMS= -0.11850 -0.11845 -0.11854 -1033.80473735 -1033.80473735 -1033.80473730 0.195E-01 predicted gradient component= 0.3583409125E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1184523912 0.1951255699E-01 0.7811558298E-01 after 494 steps, step: 0.0069826891 D,D2,D3,E+,E-,E,RMS= -0.11870 -0.11862 -0.11878 -1033.80473735 -1033.80473735 -1033.80473730 0.247E-01 predicted gradient component= 0.3441300578E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1186205799 0.2467439457E-01 0.1417871067 after 495 steps, step: 0.0159998816 D,D2,D3,E+,E-,E,RMS= -0.11880 -0.11876 -0.11884 -1033.80473735 -1033.80473735 -1033.80473730 0.303E-01 predicted gradient component= 0.3425384421E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1187554668 0.3033745976E-01 0.1135837528 after 496 steps, step: 0.0188579483 D,D2,D3,E+,E-,E,RMS= -0.11894 -0.11891 -0.11898 -1033.80473735 -1033.80473735 -1033.80473730 0.103E-01 predicted gradient component= 0.3460627340E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1189077960 0.1028317035E-01 0.1281069551 after 497 steps, step: 0.0136013850 D,D2,D3,E+,E-,E,RMS= -0.11900 -0.11899 -0.11902 -1033.80473735 -1033.80473735 -1033.80473730 0.113E-01 predicted gradient component= 0.3269633453E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1189932325 0.1127902963E-01 0.7179948486E-01 after 498 steps, step: 0.0007582359 D,D2,D3,E+,E-,E,RMS= -0.11930 -0.11921 -0.11939 -1033.80473735 -1033.80473736 -1033.80473730 0.174E-01 predicted gradient component= 0.3367404133E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1192104465 0.1744052218E-01 0.1822104867 after 499 steps, step: 0.0098872764 D,D2,D3,E+,E-,E,RMS= -0.11938 -0.11934 -0.11942 -1033.80473735 -1033.80473736 -1033.80473730 0.254E-01 predicted gradient component= 0.3445848051E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1193403134 0.2540179761E-01 0.1088206754 after 500 steps, step: 0.0137218909 D,D2,D3,E+,E-,E,RMS= -0.11952 -0.11948 -0.11956 -1033.80473735 -1033.80473736 -1033.80473730 0.133E-01 predicted gradient component= 0.3338982424E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1194775311 0.1326458088E-01 0.1148480907 after 501 steps, step: 0.0053671134 D,D2,D3,E+,E-,E,RMS= -0.11963 -0.11958 -0.11968 -1033.80473735 -1033.80473736 -1033.80473730 0.143E-01 predicted gradient component= 0.3373088475E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1195785420 0.1432834468E-01 0.8447250174E-01 after 502 steps, step: 0.0028016532 D,D2,D3,E+,E-,E,RMS= -0.11983 -0.11978 -0.11989 -1033.80473735 -1033.80473736 -1033.80473730 0.183E-01 predicted gradient component= 0.3344666766E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1197751179 0.1834850125E-01 0.1641207654 after 503 steps, step: 0.0093462074 D,D2,D3,E+,E-,E,RMS= -0.11995 -0.11989 -0.12001 -1033.80473735 -1033.80473736 -1033.80473730 0.363E-01 predicted gradient component= 0.3102513801E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1198912614 0.3626768968E-01 0.9687406850E-01 after 504 steps, step: 0.0111748558 D,D2,D3,E+,E-,E,RMS= -0.12011 -0.12006 -0.12016 -1033.80473735 -1033.80473736 -1033.80473730 0.219E-01 predicted gradient component= 0.3470859156E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1200617997 0.2189061751E-01 0.1420420956 after 505 steps, step: 0.0045204916 D,D2,D3,E+,E-,E,RMS= -0.12045 -0.12040 -0.12050 -1033.80473736 -1033.80473736 -1033.80473730 0.188E-01 predicted gradient component= 0.3251443559E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1204034254 0.1879108111E-01 0.2837341712 after 506 steps, step: 0.0152642807 D,D2,D3,E+,E-,E,RMS= -0.12076 -0.12068 -0.12084 -1033.80473736 -1033.80473736 -1033.80473730 0.235E-01 predicted gradient component= 0.3356035450E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1206829264 0.2351872602E-01 0.2315995117 after 507 steps, step: 0.0169575987 D,D2,D3,E+,E-,E,RMS= -0.12084 -0.12076 -0.12092 -1033.80473736 -1033.80473736 -1033.80473730 0.511E-01 predicted gradient component= 0.3378772817E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1207589823 0.5113078491E-01 0.6298152569E-01 after 508 steps, step: 0.0222541694 D,D2,D3,E+,E-,E,RMS= -0.12107 -0.12102 -0.12111 -1033.80473736 -1033.80473736 -1033.80473730 0.155E-01 predicted gradient component= 0.3492459655E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1210240973 0.1551425651E-01 0.2190596468 after 509 steps, step: 0.0017478133 D,D2,D3,E+,E-,E,RMS= -0.12115 -0.12111 -0.12119 -1033.80473736 -1033.80473736 -1033.80473730 0.122E-01 predicted gradient component= 0.3102513801E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1211119041 0.1221386915E-01 0.7250059039E-01 after 510 steps, step: 0.0008961988 D,D2,D3,E+,E-,E,RMS= -0.12129 -0.12126 -0.12132 -1033.80473736 -1033.80473736 -1033.80473730 0.177E-01 predicted gradient component= 0.3200284482E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1212551267 0.1772659098E-01 0.1181167296 after 511 steps, step: 0.0011402483 D,D2,D3,E+,E-,E,RMS= -0.12149 -0.12142 -0.12156 -1033.80473736 -1033.80473736 -1033.80473730 0.183E-01 predicted gradient component= 0.3026343620E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1214243783 0.1833150331E-01 0.1393884743 after 512 steps, step: 0.0058382301 D,D2,D3,E+,E-,E,RMS= -0.12153 -0.12147 -0.12160 -1033.80473736 -1033.80473736 -1033.80473730 0.396E-01 predicted gradient component= 0.3176410246E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1214654000 0.3958404682E-01 0.3377234737E-01 after 513 steps, step: 0.0130728033 D,D2,D3,E+,E-,E,RMS= -0.12171 -0.12172 -0.12170 -1033.80473736 -1033.80473736 -1033.80473730 0.126E-01 predicted gradient component= 0.3441300578E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1217154331 0.1264069114E-01 0.2054242991 after 514 steps, step: 0.0016907042 D,D2,D3,E+,E-,E,RMS= -0.12190 -0.12184 -0.12196 -1033.80473736 -1033.80473736 -1033.80473730 0.113E-01 predicted gradient component= 0.3232116796E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1218383157 0.1134532352E-01 0.1008571678 after 515 steps, step: 0.0047213716 D,D2,D3,E+,E-,E,RMS= -0.12203 -0.12199 -0.12207 -1033.80473736 -1033.80473736 -1033.80473730 0.183E-01 predicted gradient component= 0.3269633453E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1219931759 0.1834285330E-01 0.1269416865 after 516 steps, step: 0.0126460423 D,D2,D3,E+,E-,E,RMS= -0.12202 -0.12197 -0.12207 -1033.80473736 -1033.80473736 -1033.80473730 0.359E-01 predicted gradient component= 0.3253717296E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1219733094 0.3588803003E-01 0.1628764745E-01 after 517 steps, step: 0.0106293514 D,D2,D3,E+,E-,E,RMS= -0.12216 -0.12211 -0.12221 -1033.80473736 -1033.80473736 -1033.80473730 0.112E-01 predicted gradient component= 0.3260538506E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1221137727 0.1120453887E-01 0.1150265867 after 518 steps, step: 0.0020015448 D,D2,D3,E+,E-,E,RMS= -0.12217 -0.12216 -0.12218 -1033.80473736 -1033.80473736 -1033.80473730 0.812E-02 predicted gradient component= 0.3408331395E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1221642575 0.8119090033E-02 0.4132538388E-01 after 519 steps, step: 0.0011324749 D,D2,D3,E+,E-,E,RMS= -0.12234 -0.12230 -0.12238 -1033.80473736 -1033.80473736 -1033.80473730 0.150E-01 predicted gradient component= 0.3361719791E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1223004233 0.1502100014E-01 0.1113371060 after 520 steps, step: 0.0057780154 D,D2,D3,E+,E-,E,RMS= -0.12248 -0.12242 -0.12254 -1033.80473736 -1033.80473736 -1033.80473730 0.176E-01 predicted gradient component= 0.3130935511E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1224213198 0.1757291097E-01 0.9875444456E-01 after 521 steps, step: 0.0078785004 D,D2,D3,E+,E-,E,RMS= -0.12220 -0.12215 -0.12225 -1033.80473736 -1033.80473736 -1033.80473730 0.699E-01 predicted gradient component= 0.3321929398E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1221532297 0.6988563686E-01 0.2194702871 after 522 steps, step: 0.0188087057 D,D2,D3,E+,E-,E,RMS= -0.12268 -0.12261 -0.12274 -1033.80473736 -1033.80473736 -1033.80473730 0.128E-01 predicted gradient component= 0.3201421350E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1226147622 0.1282242255E-01 0.3764086185 after 523 steps, step: 0.0042299744 D,D2,D3,E+,E-,E,RMS= -0.12266 -0.12266 -0.12266 -1033.80473736 -1033.80473736 -1033.80473730 0.882E-02 predicted gradient component= 0.3170725904E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1226636786 0.8816054992E-02 0.3987845542E-01 after 524 steps, step: 0.0010165071 D,D2,D3,E+,E-,E,RMS= -0.12287 -0.12278 -0.12297 -1033.80473736 -1033.80473736 -1033.80473730 0.110E-01 predicted gradient component= 0.3228706191E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1227757684 0.1098845406E-01 0.9129634364E-01 after 525 steps, step: 0.0059176059 D,D2,D3,E+,E-,E,RMS= -0.12295 -0.12286 -0.12305 -1033.80473736 -1033.80473736 -1033.80473730 0.147E-01 predicted gradient component= 0.3205968824E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1228587127 0.1466646779E-01 0.6751192235E-01 after 526 steps, step: 0.0060935110 D,D2,D3,E+,E-,E,RMS= -0.12304 -0.12295 -0.12314 -1033.80473736 -1033.80473736 -1033.80473730 0.138E-01 predicted gradient component= 0.3212790034E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1229463662 0.1381147101E-01 0.7129406780E-01 after 527 steps, step: 0.0120335124 D,D2,D3,E+,E-,E,RMS= -0.12306 -0.12301 -0.12312 -1033.80473736 -1033.80473736 -1033.80473730 0.765E-02 predicted gradient component= 0.3136619853E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1230052207 0.7651363050E-02 0.4784718383E-01 after 528 steps, step: 0.0003859250 D,D2,D3,E+,E-,E,RMS= -0.12310 -0.12304 -0.12317 -1033.80473736 -1033.80473736 -1033.80473730 0.800E-02 predicted gradient component= 0.3262812243E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1230394837 0.8001128223E-02 0.2784714592E-01 after 529 steps, step: 0.0002443380 D,D2,D3,E+,E-,E,RMS= -0.12315 -0.12308 -0.12322 -1033.80473736 -1033.80473736 -1033.80473730 0.149E-01 predicted gradient component= 0.3331024345E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1230812267 0.1486561315E-01 0.3391505056E-01 after 530 steps, step: 0.0022397604 D,D2,D3,E+,E-,E,RMS= -0.12320 -0.12315 -0.12326 -1033.80473736 -1033.80473736 -1033.80473730 0.954E-02 predicted gradient component= 0.3365130397E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1231462883 0.9540046380E-02 0.5283273571E-01 after 531 steps, step: 0.0032084301 D,D2,D3,E+,E-,E,RMS= -0.12330 -0.12323 -0.12338 -1033.80473736 -1033.80473736 -1033.80473730 0.995E-02 predicted gradient component= 0.3122977432E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1232339316 0.9948189585E-02 0.7111944959E-01 after 532 steps, step: 0.0064446540 D,D2,D3,E+,E-,E,RMS= -0.12332 -0.12328 -0.12336 -1033.80473736 -1033.80473736 -1033.80473730 0.217E-01 predicted gradient component= 0.3250306690E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1232813345 0.2165218793E-01 0.3845100465E-01 after 533 steps, step: 0.0088083136 D,D2,D3,E+,E-,E,RMS= -0.12342 -0.12335 -0.12350 -1033.80473736 -1033.80473736 -1033.80473730 0.975E-02 predicted gradient component= 0.3429931894E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1233506858 0.9754185445E-02 0.5622283808E-01 after 534 steps, step: 0.0024303690 D,D2,D3,E+,E-,E,RMS= -0.12341 -0.12339 -0.12343 -1033.80473736 -1033.80473736 -1033.80473730 0.863E-02 predicted gradient component= 0.3167315299E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1233918435 0.8626632748E-02 0.3335531187E-01 after 535 steps, step: 0.0008883188 D,D2,D3,E+,E-,E,RMS= -0.12348 -0.12345 -0.12352 -1033.80473736 -1033.80473736 -1033.80473730 0.105E-01 predicted gradient component= 0.3393552106E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1234517168 0.1045896502E-01 0.4849934924E-01 after 536 steps, step: 0.0028905823 D,D2,D3,E+,E-,E,RMS= -0.12345 -0.12342 -0.12347 -1033.80473736 -1033.80473736 -1033.80473730 0.394E-01 predicted gradient component= 0.3342393029E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1234244030 0.3938659015E-01 0.2212993617E-01 after 537 steps, step: 0.0091666391 D,D2,D3,E+,E-,E,RMS= -0.12361 -0.12355 -0.12366 -1033.80473736 -1033.80473736 -1033.80473730 0.122E-01 predicted gradient component= 0.3308286978E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1235511199 0.1223757180E-01 0.1025623104 after 538 steps, step: 0.0016285156 D,D2,D3,E+,E-,E,RMS= -0.12364 -0.12360 -0.12369 -1033.80473736 -1033.80473736 -1033.80473730 0.678E-02 predicted gradient component= 0.3238938007E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1235958751 0.6777708772E-02 0.3621086871E-01 after 539 steps, step: 0.0019222461 D,D2,D3,E+,E-,E,RMS= -0.12375 -0.12366 -0.12383 -1033.80473736 -1033.80473736 -1033.80473730 0.944E-02 predicted gradient component= 0.3360582923E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1236623051 0.9435143889E-02 0.5371890611E-01 after 540 steps, step: 0.0066107250 D,D2,D3,E+,E-,E,RMS= -0.12371 -0.12372 -0.12370 -1033.80473736 -1033.80473736 -1033.80473730 0.899E-02 predicted gradient component= 0.3313971320E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1237165278 0.8985497613E-02 0.4382821945E-01 after 541 steps, step: 0.0054889821 D,D2,D3,E+,E-,E,RMS= -0.12373 -0.12365 -0.12381 -1033.80473736 -1033.80473736 -1033.80473730 0.437E-01 predicted gradient component= 0.3202558219E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1236485179 0.4367854594E-01 0.5500263958E-01 after 542 steps, step: 0.0151537698 D,D2,D3,E+,E-,E,RMS= -0.12388 -0.12384 -0.12392 -1033.80473736 -1033.80473736 -1033.80473730 0.741E-02 predicted gradient component= 0.3384457159E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1238428623 0.7414939865E-02 0.1569282088 after 543 steps, step: 0.0008705755 D,D2,D3,E+,E-,E,RMS= -0.12391 -0.12386 -0.12396 -1033.80473736 -1033.80473736 -1033.80473730 0.509E-02 predicted gradient component= 0.3208242561E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1238618955 0.5085620343E-02 0.1536651858E-01 after 544 steps, step: 0.0009579558 D,D2,D3,E+,E-,E,RMS= -0.12393 -0.12390 -0.12396 -1033.80473736 -1033.80473736 -1033.80473730 0.771E-02 predicted gradient component= 0.3038849172E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1238985432 0.7711270000E-02 0.2957874013E-01 after 545 steps, step: 0.0011001997 D,D2,D3,E+,E-,E,RMS= -0.12398 -0.12392 -0.12404 -1033.80473736 -1033.80473736 -1033.80473730 0.171E-01 predicted gradient component= 0.2978595148E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1239234383 0.1710219919E-01 0.2008914661E-01 after 546 steps, step: 0.0024459968 D,D2,D3,E+,E-,E,RMS= -0.12403 -0.12396 -0.12411 -1033.80473736 -1033.80473736 -1033.80473730 0.908E-02 predicted gradient component= 0.3063860277E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1239608243 0.9080142614E-02 0.3015951151E-01 after 547 steps, step: 0.0016914274 D,D2,D3,E+,E-,E,RMS= -0.12404 -0.12400 -0.12407 -1033.80473736 -1033.80473736 -1033.80473730 0.571E-02 predicted gradient component= 0.3318518793E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1240013169 0.5710639314E-02 0.3265493169E-01 after 548 steps, step: 0.0040936720 D,D2,D3,E+,E-,E,RMS= -0.12407 -0.12402 -0.12411 -1033.80473736 -1033.80473736 -1033.80473730 0.515E-02 predicted gradient component= 0.2986553227E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1240198973 0.5149752872E-02 0.1498182055E-01 after 549 steps, step: 0.0022005963 D,D2,D3,E+,E-,E,RMS= -0.12406 -0.12405 -0.12407 -1033.80473736 -1033.80473736 -1033.80473730 0.150E-01 predicted gradient component= 0.3144577931E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1240481602 0.1498936565E-01 0.2278382334E-01 after 550 steps, step: 0.0045794152 D,D2,D3,E+,E-,E,RMS= -0.12415 -0.12408 -0.12422 -1033.80473736 -1033.80473736 -1033.80473730 0.493E-02 predicted gradient component= 0.3130935511E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1240838222 0.4933793233E-02 0.2874026742E-01 after 551 steps, step: 0.0020547335 D,D2,D3,E+,E-,E,RMS= -0.12418 -0.12410 -0.12425 -1033.80473736 -1033.80473736 -1033.80473730 0.449E-02 predicted gradient component= 0.3381046554E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1240974567 0.4490295238E-02 0.1098692391E-01 after 552 steps, step: 0.0008004268 D,D2,D3,E+,E-,E,RMS= -0.12416 -0.12412 -0.12420 -1033.80473736 -1033.80473736 -1033.80473730 0.753E-02 predicted gradient component= 0.2975184543E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1241216134 0.7527272301E-02 0.1946213571E-01 after 553 steps, step: 0.0008629333 D,D2,D3,E+,E-,E,RMS= -0.12418 -0.12414 -0.12421 -1033.80473736 -1033.80473736 -1033.80473730 0.970E-02 predicted gradient component= 0.3331024345E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1241364438 0.9697685788E-02 0.1194684397E-01 after 554 steps, step: 0.0006346132 D,D2,D3,E+,E-,E,RMS= -0.12419 -0.12415 -0.12423 -1033.80473736 -1033.80473736 -1033.80473730 0.489E-02 predicted gradient component= 0.3116156222E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1241539876 0.4890694257E-02 0.1413068766E-01 after 555 steps, step: 0.0007512907 D,D2,D3,E+,E-,E,RMS= -0.12420 -0.12417 -0.12424 -1033.80473736 -1033.80473736 -1033.80473730 0.476E-02 predicted gradient component= 0.2996785042E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1241683131 0.4764834294E-02 0.1153712874E-01 after 556 steps, step: 0.0011361095 D,D2,D3,E+,E-,E,RMS= -0.12425 -0.12419 -0.12431 -1033.80473736 -1033.80473736 -1033.80473730 0.644E-02 predicted gradient component= 0.3072955224E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1241861405 0.6438132674E-02 0.1435540605E-01 after 557 steps, step: 0.0012916035 D,D2,D3,E+,E-,E,RMS= -0.12426 -0.12421 -0.12431 -1033.80473736 -1033.80473736 -1033.80473730 0.164E-01 predicted gradient component= 0.3008153726E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1242097734 0.1640369398E-01 0.1902658596E-01 after 558 steps, step: 0.0036680313 D,D2,D3,E+,E-,E,RMS= -0.12429 -0.12425 -0.12432 -1033.80473736 -1033.80473736 -1033.80473730 0.608E-02 predicted gradient component= 0.2947899702E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1242486829 0.6082279656E-02 0.3131578852E-01 after 559 steps, step: 0.0006854225 D,D2,D3,E+,E-,E,RMS= -0.12426 -0.12427 -0.12425 -1033.80473736 -1033.80473736 -1033.80473730 0.513E-02 predicted gradient component= 0.3124114301E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1242707643 0.5127163738E-02 0.1776882120E-01 after 560 steps, step: 0.0004157512 D,D2,D3,E+,E-,E,RMS= -0.12431 -0.12429 -0.12433 -1033.80473736 -1033.80473736 -1033.80473730 0.569E-02 predicted gradient component= 0.3057039066E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1242891530 0.5688418870E-02 0.1479512046E-01 after 561 steps, step: 0.0006028279 D,D2,D3,E+,E-,E,RMS= -0.12432 -0.12429 -0.12434 -1033.80473736 -1033.80473736 -1033.80473730 0.165E-01 predicted gradient component= 0.2943352229E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1242928545 0.1646669736E-01 0.2978025898E-02 after 562 steps, step: 0.0012309279 D,D2,D3,E+,E-,E,RMS= -0.12436 -0.12432 -0.12440 -1033.80473736 -1033.80473736 -1033.80473730 0.619E-02 predicted gradient component= 0.2942215360E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1243229331 0.6189794509E-02 0.2419393967E-01 after 563 steps, step: 0.0001264593 D,D2,D3,E+,E-,E,RMS= -0.12441 -0.12434 -0.12449 -1033.80473736 -1033.80473736 -1033.80473730 0.409E-02 predicted gradient component= 0.2986553227E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1243381365 0.4093559507E-02 0.1222746556E-01 after 564 steps, step: 0.0003572246 D,D2,D3,E+,E-,E,RMS= -0.12435 -0.12436 -0.12435 -1033.80473736 -1033.80473736 -1033.80473730 0.557E-02 predicted gradient component= 0.3112745617E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1243563078 0.5568128224E-02 0.1461229128E-01 after 565 steps, step: 0.0008102062 D,D2,D3,E+,E-,E,RMS= -0.12446 -0.12438 -0.12453 -1033.80473736 -1033.80473736 -1033.80473730 0.703E-02 predicted gradient component= 0.2950173439E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1243803026 0.7026035486E-02 0.1929143363E-01 after 566 steps, step: 0.0010382750 D,D2,D3,E+,E-,E,RMS= -0.12443 -0.12438 -0.12448 -1033.80473736 -1033.80473736 -1033.80473730 0.146E-01 predicted gradient component= 0.2886508810E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1243848975 0.1460456546E-01 0.3694121175E-02 after 567 steps, step: 0.0020052262 D,D2,D3,E+,E-,E,RMS= -0.12448 -0.12441 -0.12454 -1033.80473736 -1033.80473736 -1033.80473730 0.427E-02 predicted gradient component= 0.2883098205E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244111429 0.4265777369E-02 0.2109566215E-01 after 568 steps, step: 0.0004399798 D,D2,D3,E+,E-,E,RMS= -0.12452 -0.12442 -0.12462 -1033.80473736 -1033.80473736 -1033.80473730 0.391E-02 predicted gradient component= 0.2883098205E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244173235 0.3906297893E-02 0.4967647391E-02 after 569 steps, step: 0.0001153389 D,D2,D3,E+,E-,E,RMS= -0.12453 -0.12443 -0.12462 -1033.80473736 -1033.80473736 -1033.80473730 0.444E-02 predicted gradient component= 0.3121840564E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244321355 0.4444698828E-02 0.1190367443E-01 after 570 steps, step: 0.0003533004 D,D2,D3,E+,E-,E,RMS= -0.12450 -0.12444 -0.12456 -1033.80473736 -1033.80473736 -1033.80473730 0.119E-01 predicted gradient component= 0.2937667887E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244370075 0.1190044190E-01 0.3915234080E-02 after 571 steps, step: 0.0010534585 D,D2,D3,E+,E-,E,RMS= -0.12451 -0.12445 -0.12457 -1033.80473736 -1033.80473736 -1033.80473730 0.384E-02 predicted gradient component= 0.2929709808E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244530659 0.3835099141E-02 0.1290321640E-01 after 572 steps, step: 0.0002310122 D,D2,D3,E+,E-,E,RMS= -0.12458 -0.12446 -0.12470 -1033.80473736 -1033.80473736 -1033.80473730 0.262E-02 predicted gradient component= 0.3144577931E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244580879 0.2622298730E-02 0.4035109977E-02 after 573 steps, step: 0.0003160493 D,D2,D3,E+,E-,E,RMS= -0.12456 -0.12446 -0.12465 -1033.80473736 -1033.80473736 -1033.80473730 0.300E-02 predicted gradient component= 0.3226432455E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244632861 0.3001708959E-02 0.4176454228E-02 after 574 steps, step: 0.0005471714 D,D2,D3,E+,E-,E,RMS= -0.12453 -0.12447 -0.12459 -1033.80473736 -1033.80473736 -1033.80473730 0.827E-02 predicted gradient component= 0.3190052666E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244677913 0.8270499982E-02 0.3619601303E-02 after 575 steps, step: 0.0007047230 D,D2,D3,E+,E-,E,RMS= -0.12455 -0.12448 -0.12462 -1033.80473736 -1033.80473736 -1033.80473730 0.357E-02 predicted gradient component= 0.2964952728E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244759525 0.3574632650E-02 0.6556429541E-02 after 576 steps, step: 0.0003263434 D,D2,D3,E+,E-,E,RMS= -0.12455 -0.12448 -0.12462 -1033.80473736 -1033.80473736 -1033.80473730 0.269E-02 predicted gradient component= 0.2950173439E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244819622 0.2689404181E-02 0.4827726870E-02 after 577 steps, step: 0.0002555937 D,D2,D3,E+,E-,E,RMS= -0.12455 -0.12449 -0.12460 -1033.80473736 -1033.80473736 -1033.80473730 0.365E-02 predicted gradient component= 0.3122977432E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244869902 0.3653293626E-02 0.4038998275E-02 after 578 steps, step: 0.0002309490 D,D2,D3,E+,E-,E,RMS= -0.12456 -0.12450 -0.12462 -1033.80473736 -1033.80473736 -1033.80473730 0.520E-02 predicted gradient component= 0.2913793651E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1244974960 0.5200148523E-02 0.8438553519E-02 after 579 steps, step: 0.0004827234 D,D2,D3,E+,E-,E,RMS= -0.12453 -0.12450 -0.12456 -1033.80473736 -1033.80473736 -1033.80473730 0.909E-02 predicted gradient component= 0.3052491593E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245015925 0.9090366353E-02 0.3290364030E-02 after 580 steps, step: 0.0009356483 D,D2,D3,E+,E-,E,RMS= -0.12454 -0.12451 -0.12457 -1033.80473736 -1033.80473736 -1033.80473730 0.275E-02 predicted gradient component= 0.3003606253E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245120758 0.2752233386E-02 0.8419494221E-02 after 581 steps, step: 0.0000639938 D,D2,D3,E+,E-,E,RMS= -0.12457 -0.12452 -0.12463 -1033.80473736 -1033.80473736 -1033.80473730 0.263E-02 predicted gradient component= 0.3100240065E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245153858 0.2626526604E-02 0.2658286248E-02 after 582 steps, step: 0.0000496163 D,D2,D3,E+,E-,E,RMS= -0.12456 -0.12452 -0.12461 -1033.80473736 -1033.80473736 -1033.80473730 0.314E-02 predicted gradient component= 0.3057039066E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245217179 0.3139808268E-02 0.5085171760E-02 after 583 steps, step: 0.0002452973 D,D2,D3,E+,E-,E,RMS= -0.12453 -0.12452 -0.12453 -1033.80473736 -1033.80473736 -1033.80473730 0.102E-01 predicted gradient component= 0.3062723408E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245238519 0.1022523057E-01 0.1713665099E-02 after 584 steps, step: 0.0006447235 D,D2,D3,E+,E-,E,RMS= -0.12461 -0.12453 -0.12468 -1033.80473736 -1033.80473736 -1033.80473730 0.369E-02 predicted gradient component= 0.3053628461E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245343807 0.3690542111E-02 0.8454587494E-02 after 585 steps, step: 0.0001644763 D,D2,D3,E+,E-,E,RMS= -0.12461 -0.12454 -0.12468 -1033.80473736 -1033.80473736 -1033.80473730 0.268E-02 predicted gradient component= 0.3000195647E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245395201 0.2684928741E-02 0.4126719260E-02 after 586 steps, step: 0.0002620432 D,D2,D3,E+,E-,E,RMS= -0.12457 -0.12455 -0.12460 -1033.80473736 -1033.80473736 -1033.80473730 0.358E-02 predicted gradient component= 0.3201421350E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245456677 0.3575027493E-02 0.4935987821E-02 after 587 steps, step: 0.0005110446 D,D2,D3,E+,E-,E,RMS= -0.12460 -0.12456 -0.12465 -1033.80473736 -1033.80473736 -1033.80473730 0.455E-02 predicted gradient component= 0.3103650670E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245554408 0.4547290338E-02 0.7846386154E-02 after 588 steps, step: 0.0007226926 D,D2,D3,E+,E-,E,RMS= -0.12460 -0.12456 -0.12465 -1033.80473736 -1033.80473736 -1033.80473730 0.921E-02 predicted gradient component= 0.2837623470E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245595383 0.9208706586E-02 0.3289611328E-02 after 589 steps, step: 0.0016042889 D,D2,D3,E+,E-,E,RMS= -0.12465 -0.12457 -0.12473 -1033.80473736 -1033.80473736 -1033.80473730 0.303E-02 predicted gradient component= 0.3019522410E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245713400 0.3029585052E-02 0.9473815265E-02 after 590 steps, step: 0.0002120254 D,D2,D3,E+,E-,E,RMS= -0.12466 -0.12458 -0.12474 -1033.80473736 -1033.80473736 -1033.80473730 0.302E-02 predicted gradient component= 0.2779643182E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245751749 0.3024707946E-02 0.3078395767E-02 after 591 steps, step: 0.0001073675 D,D2,D3,E+,E-,E,RMS= -0.12463 -0.12459 -0.12468 -1033.80473736 -1033.80473736 -1033.80473730 0.406E-02 predicted gradient component= 0.3054765330E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245851524 0.4060209932E-02 0.8008575403E-02 after 592 steps, step: 0.0003701626 D,D2,D3,E+,E-,E,RMS= -0.12465 -0.12459 -0.12472 -1033.80473736 -1033.80473736 -1033.80473730 0.115E-01 predicted gradient component= 0.2945625965E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1245893301 0.1145407718E-01 0.3353164865E-02 after 593 steps, step: 0.0010137149 D,D2,D3,E+,E-,E,RMS= -0.12464 -0.12460 -0.12467 -1033.80473736 -1033.80473736 -1033.80473730 0.448E-02 predicted gradient component= 0.3179820851E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246045001 0.4478630690E-02 0.1217453273E-01 after 594 steps, step: 0.0003700012 D,D2,D3,E+,E-,E,RMS= -0.12470 -0.12461 -0.12479 -1033.80473736 -1033.80473736 -1033.80473730 0.353E-02 predicted gradient component= 0.3129798642E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246122170 0.3527298820E-02 0.6192779228E-02 after 595 steps, step: 0.0005271452 D,D2,D3,E+,E-,E,RMS= -0.12464 -0.12462 -0.12467 -1033.80473736 -1033.80473736 -1033.80473730 0.442E-02 predicted gradient component= 0.3138893589E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246226998 0.4423566560E-02 0.8411603551E-02 after 596 steps, step: 0.0010567009 D,D2,D3,E+,E-,E,RMS= -0.12469 -0.12464 -0.12474 -1033.80473736 -1033.80473736 -1033.80473730 0.830E-02 predicted gradient component= 0.3265085979E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246372423 0.8296325544E-02 0.1166789682E-01 after 597 steps, step: 0.0015683723 D,D2,D3,E+,E-,E,RMS= -0.12467 -0.12465 -0.12468 -1033.80473736 -1033.80473736 -1033.80473730 0.445E-02 predicted gradient component= 0.3001332516E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246534548 0.4448370352E-02 0.1300605913E-01 after 598 steps, step: 0.0015881438 D,D2,D3,E+,E-,E,RMS= -0.12470 -0.12467 -0.12474 -1033.80473736 -1033.80473736 -1033.80473730 0.393E-02 predicted gradient component= 0.3218474376E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246658389 0.3932582758E-02 0.9933825091E-02 after 599 steps, step: 0.0006694643 D,D2,D3,E+,E-,E,RMS= -0.12476 -0.12469 -0.12484 -1033.80473736 -1033.80473736 -1033.80473730 0.625E-02 predicted gradient component= 0.3265085979E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1246870921 0.6253933530E-02 0.1704517120E-01 after 600 steps, step: 0.0014631934 D,D2,D3,E+,E-,E,RMS= -0.12470 -0.12470 -0.12470 -1033.80473736 -1033.80473736 -1033.80473730 0.120E-01 predicted gradient component= 0.3391278369E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247001665 0.1202577335E-01 0.1048466613E-01 after 601 steps, step: 0.0016200228 D,D2,D3,E+,E-,E,RMS= -0.12479 -0.12472 -0.12485 -1033.80473736 -1033.80473736 -1033.80473730 0.578E-02 predicted gradient component= 0.3054765330E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247191478 0.5776190162E-02 0.1521928551E-01 after 602 steps, step: 0.0001147242 D,D2,D3,E+,E-,E,RMS= -0.12475 -0.12473 -0.12476 -1033.80473736 -1033.80473736 -1033.80473730 0.372E-02 predicted gradient component= 0.3055902198E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247315570 0.3717431809E-02 0.9948729668E-02 after 603 steps, step: 0.0002088980 D,D2,D3,E+,E-,E,RMS= -0.12480 -0.12474 -0.12486 -1033.80473736 -1033.80473736 -1033.80473730 0.361E-02 predicted gradient component= 0.3078639566E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247390895 0.3605596307E-02 0.6038573790E-02 after 604 steps, step: 0.0003724900 D,D2,D3,E+,E-,E,RMS= -0.12480 -0.12475 -0.12486 -1033.80473736 -1033.80473736 -1033.80473730 0.940E-02 predicted gradient component= 0.3112745617E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247468131 0.9404884707E-02 0.6191447435E-02 after 605 steps, step: 0.0009633487 D,D2,D3,E+,E-,E,RMS= -0.12482 -0.12476 -0.12489 -1033.80473736 -1033.80473736 -1033.80473730 0.329E-02 predicted gradient component= 0.3018385542E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247589234 0.3289843237E-02 0.9706913732E-02 after 606 steps, step: 0.0004161613 D,D2,D3,E+,E-,E,RMS= -0.12480 -0.12476 -0.12483 -1033.80473736 -1033.80473736 -1033.80473730 0.311E-02 predicted gradient component= 0.3093418854E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247634759 0.3114837338E-02 0.3648909631E-02 after 607 steps, step: 0.0000911706 D,D2,D3,E+,E-,E,RMS= -0.12480 -0.12477 -0.12482 -1033.80473736 -1033.80473736 -1033.80473730 0.402E-02 predicted gradient component= 0.3052491593E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247747163 0.4020958033E-02 0.9008586081E-02 after 608 steps, step: 0.0005033044 D,D2,D3,E+,E-,E,RMS= -0.12479 -0.12478 -0.12481 -1033.80473736 -1033.80473736 -1033.80473730 0.121E-01 predicted gradient component= 0.3226432455E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247783056 0.1205562606E-01 0.2876557187E-02 after 609 steps, step: 0.0012518319 D,D2,D3,E+,E-,E,RMS= -0.12482 -0.12480 -0.12484 -1033.80473736 -1033.80473736 -1033.80473730 0.445E-02 predicted gradient component= 0.3190052666E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1247962374 0.4447935127E-02 0.1436881720E-01 after 610 steps, step: 0.0001672385 D,D2,D3,E+,E-,E,RMS= -0.12487 -0.12481 -0.12493 -1033.80473736 -1033.80473736 -1033.80473730 0.328E-02 predicted gradient component= 0.3175273378E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248050825 0.3283348447E-02 0.7087123594E-02 after 611 steps, step: 0.0004100381 D,D2,D3,E+,E-,E,RMS= -0.12489 -0.12481 -0.12497 -1033.80473736 -1033.80473736 -1033.80473730 0.379E-02 predicted gradient component= 0.3376499080E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248139084 0.3785197394E-02 0.7071270739E-02 after 612 steps, step: 0.0007441093 D,D2,D3,E+,E-,E,RMS= -0.12488 -0.12482 -0.12493 -1033.80473736 -1033.80473736 -1033.80473730 0.824E-02 predicted gradient component= 0.3138893589E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248243160 0.8240329631E-02 0.8337819062E-02 after 613 steps, step: 0.0010263768 D,D2,D3,E+,E-,E,RMS= -0.12491 -0.12484 -0.12499 -1033.80473736 -1033.80473736 -1033.80473730 0.402E-02 predicted gradient component= 0.3138893589E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248367715 0.4021826543E-02 0.9977391701E-02 after 614 steps, step: 0.0009006426 D,D2,D3,E+,E-,E,RMS= -0.12488 -0.12485 -0.12491 -1033.80473736 -1033.80473736 -1033.80473730 0.320E-02 predicted gradient component= 0.2912656782E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248450661 0.3202725739E-02 0.6643903998E-02 after 615 steps, step: 0.0004337917 D,D2,D3,E+,E-,E,RMS= -0.12490 -0.12485 -0.12494 -1033.80473736 -1033.80473736 -1033.80473730 0.383E-02 predicted gradient component= 0.3383320291E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248545380 0.3832638524E-02 0.7586366260E-02 after 616 steps, step: 0.0006283421 D,D2,D3,E+,E-,E,RMS= -0.12491 -0.12486 -0.12497 -1033.80473736 -1033.80473736 -1033.80473730 0.110E-01 predicted gradient component= 0.3333298082E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248556312 0.1096074633E-01 0.8755767566E-03 after 617 steps, step: 0.0008689253 D,D2,D3,E+,E-,E,RMS= -0.12493 -0.12487 -0.12499 -1033.80473736 -1033.80473736 -1033.80473730 0.374E-02 predicted gradient component= 0.3251443559E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248683811 0.3738402349E-02 0.1021065051E-01 after 618 steps, step: 0.0000623449 D,D2,D3,E+,E-,E,RMS= -0.12491 -0.12487 -0.12495 -1033.80473736 -1033.80473736 -1033.80473730 0.262E-02 predicted gradient component= 0.3184368325E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248728434 0.2620882923E-02 0.3573525111E-02 after 619 steps, step: 0.0000799523 D,D2,D3,E+,E-,E,RMS= -0.12491 -0.12488 -0.12494 -1033.80473736 -1033.80473736 -1033.80473730 0.360E-02 predicted gradient component= 0.3155946615E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248789003 0.3595185037E-02 0.4850163195E-02 after 620 steps, step: 0.0002574464 D,D2,D3,E+,E-,E,RMS= -0.12494 -0.12489 -0.12500 -1033.80473736 -1033.80473736 -1033.80473730 0.448E-02 predicted gradient component= 0.3215063771E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248892018 0.4475009291E-02 0.8248514335E-02 after 621 steps, step: 0.0004365461 D,D2,D3,E+,E-,E,RMS= -0.12489 -0.12489 -0.12489 -1033.80473736 -1033.80473736 -1033.80473730 0.121E-01 predicted gradient component= 0.3163904694E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1248925768 0.1212721127E-01 0.2702391877E-02 after 622 steps, step: 0.0010409465 D,D2,D3,E+,E-,E,RMS= -0.12498 -0.12491 -0.12505 -1033.80473736 -1033.80473736 -1033.80473730 0.349E-02 predicted gradient component= 0.3101376933E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249089576 0.3488453662E-02 0.1311419056E-01 after 623 steps, step: 0.0001414855 D,D2,D3,E+,E-,E,RMS= -0.12494 -0.12491 -0.12496 -1033.80473736 -1033.80473736 -1033.80473730 0.292E-02 predicted gradient component= 0.3235527402E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249128354 0.2918491929E-02 0.3104344691E-02 after 624 steps, step: 0.0000514593 D,D2,D3,E+,E-,E,RMS= -0.12497 -0.12492 -0.12502 -1033.80473736 -1033.80473736 -1033.80473730 0.310E-02 predicted gradient component= 0.3126388037E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249206126 0.3098180678E-02 0.6225706372E-02 after 625 steps, step: 0.0002882231 D,D2,D3,E+,E-,E,RMS= -0.12501 -0.12492 -0.12510 -1033.80473736 -1033.80473736 -1033.80473730 0.103E-01 predicted gradient component= 0.3269633453E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249225463 0.1034024876E-01 0.1547923041E-02 after 626 steps, step: 0.0007283200 D,D2,D3,E+,E-,E,RMS= -0.12497 -0.12493 -0.12500 -1033.80473736 -1033.80473736 -1033.80473730 0.390E-02 predicted gradient component= 0.3288960215E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249339159 0.3898291382E-02 0.9100519195E-02 after 627 steps, step: 0.0001265626 D,D2,D3,E+,E-,E,RMS= -0.12500 -0.12494 -0.12505 -1033.80473736 -1033.80473736 -1033.80473730 0.262E-02 predicted gradient component= 0.3049080988E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249400429 0.2624301285E-02 0.4903974370E-02 after 628 steps, step: 0.0003350585 D,D2,D3,E+,E-,E,RMS= -0.12502 -0.12495 -0.12509 -1033.80473736 -1033.80473736 -1033.80473730 0.351E-02 predicted gradient component= 0.3163904694E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249468463 0.3509669429E-02 0.5445022110E-02 after 629 steps, step: 0.0006154949 D,D2,D3,E+,E-,E,RMS= -0.12505 -0.12496 -0.12515 -1033.80473736 -1033.80473736 -1033.80473730 0.370E-02 predicted gradient component= 0.2924025466E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249575593 0.3697472752E-02 0.8573314608E-02 after 630 steps, step: 0.0007983882 D,D2,D3,E+,E-,E,RMS= -0.12501 -0.12495 -0.12508 -1033.80473736 -1033.80473736 -1033.80473730 0.158E-01 predicted gradient component= 0.3194600140E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249489900 0.1576999300E-01 0.6858243611E-02 after 631 steps, step: 0.0015107956 D,D2,D3,E+,E-,E,RMS= -0.12506 -0.12497 -0.12514 -1033.80473736 -1033.80473736 -1033.80473730 0.281E-02 predicted gradient component= 0.3136619853E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249712814 0.2806932294E-02 0.1783720190E-01 after 632 steps, step: 0.0002437483 D,D2,D3,E+,E-,E,RMS= -0.12504 -0.12497 -0.12511 -1033.80473736 -1033.80473736 -1033.80473730 0.201E-02 predicted gradient component= 0.3034301699E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249736745 0.2010044526E-02 0.1914903942E-02 after 633 steps, step: 0.0000930412 D,D2,D3,E+,E-,E,RMS= -0.12508 -0.12498 -0.12518 -1033.80473736 -1033.80473736 -1033.80473730 0.222E-02 predicted gradient component= 0.3307150109E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249790342 0.2224152630E-02 0.4288480014E-02 after 634 steps, step: 0.0002061588 D,D2,D3,E+,E-,E,RMS= -0.12502 -0.12498 -0.12506 -1033.80473736 -1033.80473736 -1033.80473730 0.588E-02 predicted gradient component= 0.3125251169E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249816403 0.5876715135E-02 0.2085166428E-02 after 635 steps, step: 0.0004054282 D,D2,D3,E+,E-,E,RMS= -0.12504 -0.12499 -0.12509 -1033.80473736 -1033.80473736 -1033.80473730 0.294E-02 predicted gradient component= 0.3176410246E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249863005 0.2935550536E-02 0.3728577165E-02 after 636 steps, step: 0.0001909555 D,D2,D3,E+,E-,E,RMS= -0.12502 -0.12499 -0.12504 -1033.80473736 -1033.80473736 -1033.80473730 0.230E-02 predicted gradient component= 0.3251443559E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249910136 0.2304872535E-02 0.3770783792E-02 after 637 steps, step: 0.0004238968 D,D2,D3,E+,E-,E,RMS= -0.12503 -0.12499 -0.12507 -1033.80473736 -1033.80473736 -1033.80473730 0.287E-02 predicted gradient component= 0.3160494089E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249945281 0.2866654395E-02 0.2811698711E-02 after 638 steps, step: 0.0004042423 D,D2,D3,E+,E-,E,RMS= -0.12507 -0.12500 -0.12513 -1033.80473736 -1033.80473736 -1033.80473730 0.838E-02 predicted gradient component= 0.3199147613E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1249982241 0.8383664486E-02 0.2956851675E-02 after 639 steps, step: 0.0009949123 D,D2,D3,E+,E-,E,RMS= -0.12507 -0.12501 -0.12514 -1033.80473736 -1033.80473736 -1033.80473730 0.310E-02 predicted gradient component= 0.3145714800E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250058762 0.3096464602E-02 0.6121348865E-02 after 640 steps, step: 0.0003671597 D,D2,D3,E+,E-,E,RMS= -0.12506 -0.12501 -0.12511 -1033.80473736 -1033.80473736 -1033.80473730 0.212E-02 predicted gradient component= 0.3229843060E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250090711 0.2117580447E-02 0.2555751971E-02 after 641 steps, step: 0.0001336453 D,D2,D3,E+,E-,E,RMS= -0.12509 -0.12501 -0.12517 -1033.80473736 -1033.80473736 -1033.80473730 0.261E-02 predicted gradient component= 0.3094555723E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250122902 0.2610234322E-02 0.2574998969E-02 after 642 steps, step: 0.0002319927 D,D2,D3,E+,E-,E,RMS= -0.12504 -0.12502 -0.12506 -1033.80473736 -1033.80473736 -1033.80473730 0.347E-02 predicted gradient component= 0.3213926902E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250183034 0.3470673111E-02 0.4809902851E-02 after 643 steps, step: 0.0004264859 D,D2,D3,E+,E-,E,RMS= -0.12506 -0.12502 -0.12510 -1033.80473736 -1033.80473736 -1033.80473730 0.580E-02 predicted gradient component= 0.3143441063E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250240079 0.5797468138E-02 0.4562733387E-02 after 644 steps, step: 0.0010702377 D,D2,D3,E+,E-,E,RMS= -0.12506 -0.12503 -0.12509 -1033.80473736 -1033.80473736 -1033.80473730 0.321E-02 predicted gradient component= 0.3269633453E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250301281 0.3206373056E-02 0.4894931862E-02 after 645 steps, step: 0.0003053237 D,D2,D3,E+,E-,E,RMS= -0.12507 -0.12503 -0.12510 -1033.80473736 -1033.80473736 -1033.80473730 0.262E-02 predicted gradient component= 0.3160494089E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250332701 0.2622389058E-02 0.2512954969E-02 after 646 steps, step: 0.0000500693 D,D2,D3,E+,E-,E,RMS= -0.12510 -0.12504 -0.12517 -1033.80473736 -1033.80473736 -1033.80473730 0.309E-02 predicted gradient component= 0.3122977432E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250400554 0.3087404249E-02 0.5426507882E-02 after 647 steps, step: 0.0005080304 D,D2,D3,E+,E-,E,RMS= -0.12513 -0.12504 -0.12522 -1033.80473736 -1033.80473736 -1033.80473730 0.779E-02 predicted gradient component= 0.3313971320E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250389554 0.7785859356E-02 0.8797083655E-03 after 648 steps, step: 0.0009142309 D,D2,D3,E+,E-,E,RMS= -0.12511 -0.12505 -0.12517 -1033.80473736 -1033.80473736 -1033.80473730 0.220E-02 predicted gradient component= 0.3259401637E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250456058 0.2200299078E-02 0.5318363031E-02 after 649 steps, step: 0.0001676640 D,D2,D3,E+,E-,E,RMS= -0.12508 -0.12505 -0.12511 -1033.80473736 -1033.80473736 -1033.80473730 0.183E-02 predicted gradient component= 0.3195737008E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250471611 0.1834804113E-02 0.1243737611E-02 after 650 steps, step: 0.0001340552 D,D2,D3,E+,E-,E,RMS= -0.12513 -0.12505 -0.12520 -1033.80473736 -1033.80473736 -1033.80473730 0.249E-02 predicted gradient component= 0.3337845556E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250509503 0.2491485608E-02 0.3030181875E-02 after 651 steps, step: 0.0005831918 D,D2,D3,E+,E-,E,RMS= -0.12509 -0.12506 -0.12512 -1033.80473736 -1033.80473736 -1033.80473730 0.486E-02 predicted gradient component= 0.3219611244E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250552645 0.4859154581E-02 0.3449842320E-02 after 652 steps, step: 0.0007763896 D,D2,D3,E+,E-,E,RMS= -0.12511 -0.12506 -0.12516 -1033.80473736 -1033.80473736 -1033.80473730 0.285E-02 predicted gradient component= 0.3143441063E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250607644 0.2854130902E-02 0.4397712039E-02 after 653 steps, step: 0.0007758962 D,D2,D3,E+,E-,E,RMS= -0.12508 -0.12507 -0.12510 -1033.80473736 -1033.80473736 -1033.80473730 0.237E-02 predicted gradient component= 0.3351487976E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250663428 0.2369435431E-02 0.4460371076E-02 after 654 steps, step: 0.0006851696 D,D2,D3,E+,E-,E,RMS= -0.12513 -0.12507 -0.12520 -1033.80473736 -1033.80473736 -1033.80473730 0.486E-02 predicted gradient component= 0.3326476872E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250703601 0.4864837856E-02 0.3212073458E-02 after 655 steps, step: 0.0008414298 D,D2,D3,E+,E-,E,RMS= -0.12513 -0.12507 -0.12518 -1033.80473736 -1033.80473736 -1033.80473730 0.228E-02 predicted gradient component= 0.3257127901E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250742902 0.2280745205E-02 0.3142175612E-02 after 656 steps, step: 0.0002410834 D,D2,D3,E+,E-,E,RMS= -0.12511 -0.12508 -0.12515 -1033.80473736 -1033.80473736 -1033.80473730 0.188E-02 predicted gradient component= 0.3288960215E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250763506 0.1883698966E-02 0.1647326138E-02 after 657 steps, step: 0.0000794440 D,D2,D3,E+,E-,E,RMS= -0.12512 -0.12508 -0.12515 -1033.80473736 -1033.80473736 -1033.80473730 0.243E-02 predicted gradient component= 0.3229843060E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250789546 0.2433949838E-02 0.2081904245E-02 after 658 steps, step: 0.0001224614 D,D2,D3,E+,E-,E,RMS= -0.12512 -0.12508 -0.12516 -1033.80473736 -1033.80473736 -1033.80473730 0.431E-02 predicted gradient component= 0.3200284482E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250811921 0.4313021407E-02 0.1788830796E-02 after 659 steps, step: 0.0002301350 D,D2,D3,E+,E-,E,RMS= -0.12512 -0.12508 -0.12515 -1033.80473736 -1033.80473736 -1033.80473730 0.244E-02 predicted gradient component= 0.3167315299E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250839280 0.2439726955E-02 0.2187257798E-02 after 660 steps, step: 0.0001187906 D,D2,D3,E+,E-,E,RMS= -0.12514 -0.12509 -0.12520 -1033.80473736 -1033.80473736 -1033.80473730 0.192E-02 predicted gradient component= 0.3270770321E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250878137 0.1919817495E-02 0.3106364630E-02 after 661 steps, step: 0.0004247344 D,D2,D3,E+,E-,E,RMS= -0.12511 -0.12509 -0.12513 -1033.80473736 -1033.80473736 -1033.80473730 0.210E-02 predicted gradient component= 0.3257127901E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250899522 0.2099399564E-02 0.1709550127E-02 after 662 steps, step: 0.0002455652 D,D2,D3,E+,E-,E,RMS= -0.12517 -0.12509 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.766E-02 predicted gradient component= 0.3408331395E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1250934178 0.7657063856E-02 0.2770388801E-02 after 663 steps, step: 0.0011707151 D,D2,D3,E+,E-,E,RMS= -0.12517 -0.12510 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.237E-02 predicted gradient component= 0.3175273378E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251010984 0.2365936561E-02 0.6139526905E-02 after 664 steps, step: 0.0004039113 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12510 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.178E-02 predicted gradient component= 0.3349214239E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251034859 0.1784470101E-02 0.1908418850E-02 after 665 steps, step: 0.0000513712 D,D2,D3,E+,E-,E,RMS= -0.12516 -0.12511 -0.12522 -1033.80473736 -1033.80473736 -1033.80473730 0.254E-02 predicted gradient component= 0.3439026841E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251070494 0.2544099474E-02 0.2848397961E-02 after 666 steps, step: 0.0002670065 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12511 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.700E-02 predicted gradient component= 0.3262812243E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251072970 0.7001623363E-02 0.1979283319E-03 after 667 steps, step: 0.0006130252 D,D2,D3,E+,E-,E,RMS= -0.12513 -0.12511 -0.12516 -1033.80473736 -1033.80473736 -1033.80473730 0.232E-02 predicted gradient component= 0.3236664270E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251117421 0.2321746981E-02 0.3552902748E-02 after 668 steps, step: 0.0000601276 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12511 -0.12526 -1033.80473736 -1033.80473736 -1033.80473730 0.136E-02 predicted gradient component= 0.3342393029E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251134434 0.1359108073E-02 0.1359796808E-02 after 669 steps, step: 0.0001745302 D,D2,D3,E+,E-,E,RMS= -0.12517 -0.12512 -0.12523 -1033.80473736 -1033.80473736 -1033.80473730 0.165E-02 predicted gradient component= 0.3345803634E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251151400 0.1648783724E-02 0.1356014343E-02 after 670 steps, step: 0.0003513626 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12512 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.171E-02 predicted gradient component= 0.3326476872E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251175814 0.1710551197E-02 0.1951305325E-02 after 671 steps, step: 0.0003355291 D,D2,D3,E+,E-,E,RMS= -0.12512 -0.12512 -0.12513 -1033.80473736 -1033.80473736 -1033.80473730 0.696E-02 predicted gradient component= 0.3366267265E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251187910 0.6963489714E-02 0.9667431276E-03 after 672 steps, step: 0.0009980970 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12512 -0.12523 -1033.80473736 -1033.80473736 -1033.80473730 0.200E-02 predicted gradient component= 0.3240074875E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251243529 0.1998963657E-02 0.4445093346E-02 after 673 steps, step: 0.0001342103 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12513 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.159E-02 predicted gradient component= 0.3332161214E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251263331 0.1590874246E-02 0.1582591125E-02 after 674 steps, step: 0.0000615433 D,D2,D3,E+,E-,E,RMS= -0.12514 -0.12513 -0.12516 -1033.80473736 -1033.80473736 -1033.80473730 0.222E-02 predicted gradient component= 0.3284412742E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251299990 0.2221194754E-02 0.2929627538E-02 after 675 steps, step: 0.0003194414 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12513 -0.12533 -1033.80473736 -1033.80473736 -1033.80473730 0.855E-02 predicted gradient component= 0.3508375812E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251279102 0.8547055620E-02 0.1669292379E-02 after 676 steps, step: 0.0006175035 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12513 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.223E-02 predicted gradient component= 0.3381046554E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251341215 0.2230724626E-02 0.4963719507E-02 after 677 steps, step: 0.0000703749 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12514 -0.12532 -1033.80473736 -1033.80473736 -1033.80473730 0.138E-02 predicted gradient component= 0.3410605132E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251354492 0.1384173543E-02 0.1060940770E-02 after 678 steps, step: 0.0001379461 D,D2,D3,E+,E-,E,RMS= -0.12516 -0.12514 -0.12518 -1033.80473736 -1033.80473736 -1033.80473730 0.153E-02 predicted gradient component= 0.3536797522E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251374570 0.1532199303E-02 0.1604509282E-02 after 679 steps, step: 0.0004033094 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12514 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.146E-02 predicted gradient component= 0.3300328899E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251393059 0.1459206929E-02 0.1477479363E-02 after 680 steps, step: 0.0003027667 D,D2,D3,E+,E-,E,RMS= -0.12520 -0.12514 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.590E-02 predicted gradient component= 0.3464037945E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251402449 0.5895834938E-02 0.7503793984E-03 after 681 steps, step: 0.0008408332 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12514 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.137E-02 predicted gradient component= 0.3568629836E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251440884 0.1371745962E-02 0.3071205470E-02 after 682 steps, step: 0.0001376221 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12515 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.106E-02 predicted gradient component= 0.3287823347E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251450704 0.1061034007E-02 0.7847168031E-03 after 683 steps, step: 0.0000708898 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12515 -0.12528 -1033.80473736 -1033.80473736 -1033.80473730 0.152E-02 predicted gradient component= 0.3672084858E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251468935 0.1517371667E-02 0.1456733194E-02 after 684 steps, step: 0.0001835535 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12514 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.641E-02 predicted gradient component= 0.3331024345E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251446815 0.6406371130E-02 0.1767505292E-02 after 685 steps, step: 0.0003262351 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12515 -0.12520 -1033.80473736 -1033.80473736 -1033.80473730 0.131E-02 predicted gradient component= 0.3357172318E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251485201 0.1313030534E-02 0.3067244073E-02 after 686 steps, step: 0.0000728004 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12515 -0.12528 -1033.80473736 -1033.80473736 -1033.80473730 0.955E-03 predicted gradient component= 0.3377635949E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251490023 0.9551837901E-03 0.3852657824E-03 after 687 steps, step: 0.0000816716 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12515 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.112E-02 predicted gradient component= 0.3517470759E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251501283 0.1116505210E-02 0.8996991678E-03 after 688 steps, step: 0.0003125645 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12515 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.257E-02 predicted gradient component= 0.3549303074E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251509574 0.2573372745E-02 0.6624832525E-03 after 689 steps, step: 0.0002998283 D,D2,D3,E+,E-,E,RMS= -0.12515 -0.12515 -0.12514 -1033.80473736 -1033.80473736 -1033.80473730 0.166E-02 predicted gradient component= 0.3178683983E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251522357 0.1659449769E-02 0.1021409030E-02 after 690 steps, step: 0.0002340600 D,D2,D3,E+,E-,E,RMS= -0.12520 -0.12515 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.109E-02 predicted gradient component= 0.3467448551E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251541839 0.1089183881E-02 0.1556626072E-02 after 691 steps, step: 0.0004016933 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12516 -0.12523 -1033.80473736 -1033.80473736 -1033.80473730 0.139E-02 predicted gradient component= 0.3384457159E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251552139 0.1390772111E-02 0.8230267046E-03 after 692 steps, step: 0.0001963691 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12516 -0.12529 -1033.80473736 -1033.80473736 -1033.80473730 0.191E-02 predicted gradient component= 0.3324203135E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251565435 0.1914795039E-02 0.1062308354E-02 after 693 steps, step: 0.0004006707 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12516 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.158E-02 predicted gradient component= 0.3557261152E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251578102 0.1578228061E-02 0.1012099980E-02 after 694 steps, step: 0.0000780417 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12516 -0.12529 -1033.80473736 -1033.80473736 -1033.80473730 0.137E-02 predicted gradient component= 0.3266222848E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251588878 0.1368698659E-02 0.8609927280E-03 after 695 steps, step: 0.0000653117 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12516 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.170E-02 predicted gradient component= 0.3464037945E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251598931 0.1700485085E-02 0.8032248853E-03 after 696 steps, step: 0.0001025020 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12516 -0.12526 -1033.80473736 -1033.80473736 -1033.80473730 0.177E-02 predicted gradient component= 0.3495870260E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251607118 0.1772166702E-02 0.6541224525E-03 after 697 steps, step: 0.0001397681 D,D2,D3,E+,E-,E,RMS= -0.12516 -0.12516 -0.12515 -1033.80473736 -1033.80473736 -1033.80473730 0.102E-02 predicted gradient component= 0.3234390533E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251613463 0.1023336169E-02 0.5069510802E-03 after 698 steps, step: 0.0000478740 D,D2,D3,E+,E-,E,RMS= -0.12525 -0.12516 -0.12535 -1033.80473736 -1033.80473736 -1033.80473730 0.908E-03 predicted gradient component= 0.3302602636E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251619483 0.9082707409E-03 0.4809704390E-03 after 699 steps, step: 0.0001122284 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12516 -0.12526 -1033.80473736 -1033.80473736 -1033.80473730 0.117E-02 predicted gradient component= 0.3258264769E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251624237 0.1171404154E-02 0.3798186371E-03 after 700 steps, step: 0.0000880198 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12516 -0.12521 -1033.80473736 -1033.80473736 -1033.80473730 0.126E-02 predicted gradient component= 0.3454942998E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251634589 0.1257145329E-02 0.8271015170E-03 after 701 steps, step: 0.0001986999 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12516 -0.12522 -1033.80473736 -1033.80473736 -1033.80473730 0.787E-02 predicted gradient component= 0.3432205631E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251594324 0.7874863979E-02 0.3217111113E-02 after 702 steps, step: 0.0004578799 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12517 -0.12528 -1033.80473736 -1033.80473736 -1033.80473730 0.126E-02 predicted gradient component= 0.3229843060E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251650196 0.1259128277E-02 0.4463833952E-02 after 703 steps, step: 0.0001387485 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12517 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.877E-03 predicted gradient component= 0.3436753104E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251653466 0.8771218381E-03 0.2612751687E-03 after 704 steps, step: 0.0000208089 D,D2,D3,E+,E-,E,RMS= -0.12520 -0.12517 -0.12523 -1033.80473736 -1033.80473736 -1033.80473730 0.851E-03 predicted gradient component= 0.3384457159E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251660383 0.8510051037E-03 0.5525965506E-03 after 705 steps, step: 0.0001193537 D,D2,D3,E+,E-,E,RMS= -0.12528 -0.12517 -0.12539 -1033.80473736 -1033.80473736 -1033.80473730 0.135E-02 predicted gradient component= 0.3492459655E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251664660 0.1348050479E-02 0.3417448080E-03 after 706 steps, step: 0.0000760986 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12517 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.874E-03 predicted gradient component= 0.3288960215E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251669655 0.8741436293E-03 0.3990945542E-03 after 707 steps, step: 0.0000756575 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12517 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.796E-03 predicted gradient component= 0.3409468263E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251674545 0.7960439019E-03 0.3906439579E-03 after 708 steps, step: 0.0000782873 D,D2,D3,E+,E-,E,RMS= -0.12516 -0.12517 -0.12516 -1033.80473736 -1033.80473736 -1033.80473730 0.184E-02 predicted gradient component= 0.3551576810E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251678428 0.1838916616E-02 0.3102055461E-03 after 709 steps, step: 0.0001458178 D,D2,D3,E+,E-,E,RMS= -0.12520 -0.12517 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.951E-03 predicted gradient component= 0.3318518793E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251683727 0.9512581747E-03 0.4233411732E-03 after 710 steps, step: 0.0000460929 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12517 -0.12524 -1033.80473736 -1033.80473736 -1033.80473730 0.768E-03 predicted gradient component= 0.3359446055E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251688304 0.7679405081E-03 0.3656741163E-03 after 711 steps, step: 0.0000541209 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12517 -0.12529 -1033.80473736 -1033.80473736 -1033.80473730 0.802E-03 predicted gradient component= 0.3262812243E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251692618 0.8024219848E-03 0.3447013348E-03 after 712 steps, step: 0.0000787735 D,D2,D3,E+,E-,E,RMS= -0.12517 -0.12517 -0.12518 -1033.80473736 -1033.80473736 -1033.80473730 0.301E-02 predicted gradient component= 0.3255991032E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251693068 0.3014906596E-02 0.3593154749E-04 after 713 steps, step: 0.0002357143 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12517 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.897E-03 predicted gradient component= 0.3235527402E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251702387 0.8971935648E-03 0.7444774757E-03 after 714 steps, step: 0.0000220699 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12517 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.570E-03 predicted gradient component= 0.3228706191E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251705396 0.5698793865E-03 0.2403708756E-03 after 715 steps, step: 0.0000421214 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12517 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.754E-03 predicted gradient component= 0.3501554602E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251709080 0.7544979302E-03 0.2943170394E-03 after 716 steps, step: 0.0001068101 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12517 -0.12528 -1033.80473736 -1033.80473736 -1033.80473730 0.998E-03 predicted gradient component= 0.3493596523E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251714680 0.9977954192E-03 0.4474129078E-03 after 717 steps, step: 0.0001383301 D,D2,D3,E+,E-,E,RMS= -0.12519 -0.12517 -0.12521 -1033.80473736 -1033.80473736 -1033.80473730 0.278E-02 predicted gradient component= 0.3223021849E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251717434 0.2778562400E-02 0.2200448420E-03 after 718 steps, step: 0.0003973918 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12517 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.883E-03 predicted gradient component= 0.3468585419E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251727209 0.8825826793E-03 0.7809341663E-03 after 719 steps, step: 0.0000214564 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12517 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.774E-03 predicted gradient component= 0.3341256161E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251729929 0.7736489845E-03 0.2172333902E-03 after 720 steps, step: 0.0000230445 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12517 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.946E-03 predicted gradient component= 0.3354898581E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251735318 0.9462069522E-03 0.4305929085E-03 after 721 steps, step: 0.0000890107 D,D2,D3,E+,E-,E,RMS= -0.12525 -0.12517 -0.12533 -1033.80473736 -1033.80473736 -1033.80473730 0.323E-02 predicted gradient component= 0.3105924407E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251732107 0.3231442437E-02 0.2565340715E-03 after 722 steps, step: 0.0002925675 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12517 -0.12529 -1033.80473736 -1033.80473736 -1033.80473730 0.766E-03 predicted gradient component= 0.3251443559E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251741975 0.7664830749E-03 0.7883529874E-03 after 723 steps, step: 0.0000571948 D,D2,D3,E+,E-,E,RMS= -0.12520 -0.12517 -0.12523 -1033.80473736 -1033.80473736 -1033.80473730 0.544E-03 predicted gradient component= 0.3350351108E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251743763 0.5443294443E-03 0.1428163545E-03 after 724 steps, step: 0.0000570111 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12517 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.673E-03 predicted gradient component= 0.3370814738E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251746959 0.6729188569E-03 0.2552759108E-03 after 725 steps, step: 0.0001790615 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12518 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.718E-03 predicted gradient component= 0.3337845556E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251751209 0.7182564111E-03 0.3395409549E-03 after 726 steps, step: 0.0001633179 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12517 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.375E-02 predicted gradient component= 0.3528839443E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251745791 0.3752467171E-02 0.4328590180E-03 after 727 steps, step: 0.0004800514 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12518 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.729E-03 predicted gradient component= 0.3370814738E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251759303 0.7294042640E-03 0.1079483312E-02 after 728 steps, step: 0.0001279597 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.591E-03 predicted gradient component= 0.3294644557E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251761054 0.5913677070E-03 0.1399143866E-03 after 729 steps, step: 0.0000317072 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12518 -0.12526 -1033.80473736 -1033.80473736 -1033.80473730 0.722E-03 predicted gradient component= 0.3424247552E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251766777 0.7218572306E-03 0.4571581756E-03 after 730 steps, step: 0.0000900926 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12518 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.240E-02 predicted gradient component= 0.3564082363E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251767025 0.2403842123E-02 0.1983101302E-04 after 731 steps, step: 0.0001641599 D,D2,D3,E+,E-,E,RMS= -0.12526 -0.12518 -0.12534 -1033.80473736 -1033.80473736 -1033.80473730 0.775E-03 predicted gradient component= 0.3328750608E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251772738 0.7753018890E-03 0.4563510710E-03 after 732 steps, step: 0.0000456904 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12518 -0.12525 -1033.80473736 -1033.80473736 -1033.80473730 0.530E-03 predicted gradient component= 0.3533386916E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251774761 0.5297619978E-03 0.1616281107E-03 after 733 steps, step: 0.0000745213 D,D2,D3,E+,E-,E,RMS= -0.12525 -0.12518 -0.12533 -1033.80473736 -1033.80473736 -1033.80473730 0.723E-03 predicted gradient component= 0.3456079867E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251777631 0.7229128800E-03 0.2292588851E-03 after 734 steps, step: 0.0001571514 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12518 -0.12519 -1033.80473736 -1033.80473736 -1033.80473730 0.874E-03 predicted gradient component= 0.3503828339E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251782136 0.8742729477E-03 0.3598965842E-03 after 735 steps, step: 0.0002089665 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.336E-02 predicted gradient component= 0.3384457159E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251778227 0.3364007503E-02 0.3122895904E-03 after 736 steps, step: 0.0005396085 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.605E-03 predicted gradient component= 0.3373088475E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251789534 0.6048308898E-03 0.9033278790E-03 after 737 steps, step: 0.0001168775 D,D2,D3,E+,E-,E,RMS= -0.12523 -0.12518 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.507E-03 predicted gradient component= 0.3461764209E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251790734 0.5068497606E-03 0.9580391300E-04 after 738 steps, step: 0.0000300259 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.601E-03 predicted gradient component= 0.3161630957E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251794011 0.6011942890E-03 0.2617938118E-03 after 739 steps, step: 0.0000465086 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12529 -1033.80473736 -1033.80473736 -1033.80473730 0.212E-02 predicted gradient component= 0.3425384421E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251795280 0.2118016686E-02 0.1013948378E-03 after 740 steps, step: 0.0001864966 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12530 -1033.80473736 -1033.80473736 -1033.80473730 0.864E-03 predicted gradient component= 0.3375362212E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251799837 0.8641645918E-03 0.3640125677E-03 after 741 steps, step: 0.0000530939 D,D2,D3,E+,E-,E,RMS= -0.12521 -0.12518 -0.12523 -1033.80473736 -1033.80473736 -1033.80473730 0.579E-03 predicted gradient component= 0.3286686479E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251802336 0.5789753775E-03 0.1996732218E-03 after 742 steps, step: 0.0001119922 D,D2,D3,E+,E-,E,RMS= -0.12525 -0.12518 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.682E-03 predicted gradient component= 0.3360582923E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251804784 0.6815954078E-03 0.1955290242E-03 after 743 steps, step: 0.0001735018 D,D2,D3,E+,E-,E,RMS= -0.12518 -0.12518 -0.12518 -1033.80473736 -1033.80473736 -1033.80473730 0.769E-03 predicted gradient component= 0.3408331395E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251808880 0.7694194414E-03 0.3271835103E-03 after 744 steps, step: 0.0002150301 D,D2,D3,E+,E-,E,RMS= -0.12525 -0.12518 -0.12532 -1033.80473736 -1033.80473736 -1033.80473730 0.247E-02 predicted gradient component= 0.3458353603E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251807136 0.2469724963E-02 0.1392901402E-03 after 745 steps, step: 0.0004258032 D,D2,D3,E+,E-,E,RMS= -0.12522 -0.12518 -0.12527 -1033.80473736 -1033.80473736 -1033.80473730 0.566E-03 predicted gradient component= 0.3409468263E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251813578 0.5664697210E-03 0.5146192766E-03 after 746 steps, step: 0.0001369139 D,D2,D3,E+,E-,E,RMS= -0.12524 -0.12518 -0.12531 -1033.80473736 -1033.80473736 -1033.80473730 0.486E-03 predicted gradient component= 0.3736886356E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1251814556 0.4862906479E-03 0.7808551546E-04 after 747 steps, step: 0.0000293994 xmylbfgs> Smallest eigenvalue converged in 747 steps. Eigenvalue= -0.1251815 RMS force= 0.0004863 % change= 0.78086E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001555304 beig> Overlap with previous vector= 8.1763495 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.298383E-06 -0.125181E+00 0.238360E-05 0.110000E+00 0.365916E-04 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1033.804737 0.9250427608E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0005927947 mylbfgs> Final energy is -1033.8047372951612 bfgsts> RMS grad= 0.0000009 subspace grad= 0.0000009 unscaled EF step length= 0.0000024 Converged to TS (number of iterations): 1 DNEB run yielded 1 true transition state(s) time= 64.07 Energies: -1033.8047372951612 >>>>> Path run for ts 6 ... bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> projections of step onto directions of minima 1 and 2 are: 0.2574260097 -0.6333053654 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.125181E+00 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1033.80473729516 -1033.41434389990 -1031.09423001410 0.390393395257888 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.75404537251 -1033.41434390080 0.506919226484115E-01 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80019319010 -1033.75404537263 0.454410505722080E-02 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80523503460 -1033.80019319011 -0.497739439879297E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80526788454 -1033.80523503462 -0.530589374875490E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80499294018 -1033.80526788455 -0.530589389882152E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80526788454 -1033.80537510458 -0.637809421959901E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80537510457 -1033.80538104061 -0.643745447177935E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538104059 -1033.80535147989 -0.643745432853393E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538582989 -1033.80538104060 -0.648534732363260E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538424845 -1033.80538582990 -0.648534735319117E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538582988 -1033.80538511601 -0.648534718493465E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538561498 -1033.80538582990 -0.648534737138107E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538582989 -1033.80538571452 -0.648534733045381E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538580583 -1033.80538582990 -0.648534733954875E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538582990 -1033.80538580849 -0.648534734864370E-03 path> golden section + pushoff, energy, delta, step: -1033.80538582990 -0.648534734864370E-03 0.147710449064011 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1033.805386 0.2719711152E-01 after 0 steps energy increase: -1033.80538583091 to -1025.44160985899 decreasing step to 0.98969569E-02 energy increase: -1033.80538583091 to -1033.73038485752 decreasing step to 0.98969569E-03 mylbfgs> Energy and RMS force= -1033.805522 0.3638547503E-01 after 1 steps, step: 0.98970E-03 mylbfgs> Energy and RMS force= -1033.805809 0.1134609342E-01 after 2 steps, step: 0.35866E-03 mylbfgs> Energy and RMS force= -1033.805880 0.6248648872E-02 after 3 steps, step: 0.25163E-03 mylbfgs> Energy and RMS force= -1033.805930 0.4477405039E-02 after 4 steps, step: 0.36771E-03 mylbfgs> Energy and RMS force= -1033.805952 0.2886493897E-02 after 5 steps, step: 0.28892E-03 mylbfgs> Energy and RMS force= -1033.805952 0.5951715602E-02 after 6 steps, step: 0.26664E-03 mylbfgs> Energy and RMS force= -1033.805961 0.1362872741E-02 after 7 steps, step: 0.81186E-04 mylbfgs> Energy and RMS force= -1033.805962 0.1009673367E-02 after 8 steps, step: 0.30906E-04 mylbfgs> Energy and RMS force= -1033.805964 0.8762630132E-03 after 9 steps, step: 0.91096E-04 mylbfgs> Energy and RMS force= -1033.805965 0.9280226315E-03 after 10 steps, step: 0.89083E-04 mylbfgs> Energy and RMS force= -1033.805965 0.2530857839E-02 after 11 steps, step: 0.20183E-03 mylbfgs> Energy and RMS force= -1033.805967 0.8137043245E-03 after 12 steps, step: 0.34973E-04 mylbfgs> Energy and RMS force= -1033.805967 0.8043002762E-03 after 13 steps, step: 0.28870E-04 mylbfgs> Energy and RMS force= -1033.805969 0.1309178363E-02 after 14 steps, step: 0.14138E-03 mylbfgs> Energy and RMS force= -1033.805972 0.2399834357E-02 after 15 steps, step: 0.33041E-03 mylbfgs> Energy and RMS force= -1033.805976 0.2273466267E-02 after 16 steps, step: 0.51689E-03 mylbfgs> Energy and RMS force= -1033.805980 0.1732603004E-02 after 17 steps, step: 0.44859E-03 mylbfgs> Energy and RMS force= -1033.805986 0.2957605680E-02 after 18 steps, step: 0.90922E-03 mylbfgs> Energy and RMS force= -1033.805991 0.2312284628E-02 after 19 steps, step: 0.46594E-03 mylbfgs> Energy and RMS force= -1033.805995 0.2231832899E-02 after 20 steps, step: 0.29417E-03 mylbfgs> Energy and RMS force= -1033.806010 0.4301076011E-02 after 21 steps, step: 0.16682E-02 mylbfgs> Energy and RMS force= -1033.806021 0.6375788894E-02 after 22 steps, step: 0.20797E-02 mylbfgs> Energy and RMS force= -1033.806037 0.4808335092E-02 after 23 steps, step: 0.92033E-03 mylbfgs> Energy and RMS force= -1033.806092 0.5610974159E-02 after 24 steps, step: 0.57964E-02 mylbfgs> Energy and RMS force= -1033.806130 0.7012384393E-02 after 25 steps, step: 0.48349E-02 mylbfgs> Energy and RMS force= -1033.806177 0.1486845414E-01 after 26 steps, step: 0.15214E-01 mylbfgs> Energy and RMS force= -1033.806259 0.7048349930E-02 after 27 steps, step: 0.35866E-02 mylbfgs> Energy and RMS force= -1033.806329 0.8694548492E-02 after 28 steps, step: 0.38826E-02 mylbfgs> Energy and RMS force= -1033.806455 0.1324580040E-01 after 29 steps, step: 0.11620E-01 mylbfgs> Energy and RMS force= -1033.806685 0.1703244503E-01 after 30 steps, step: 0.25355E-01 mylbfgs> Energy and RMS force= -1033.807089 0.3179253351E-01 after 31 steps, step: 0.63414E-01 mylbfgs> Energy and RMS force= -1033.807504 0.2585721394E-01 after 32 steps, step: 0.75992E-01 mylbfgs> Energy and RMS force= -1033.808030 0.1699906228E-01 after 33 steps, step: 0.19642E-02 mylbfgs> Energy and RMS force= -1033.808735 0.2348257133E-01 after 34 steps, step: 0.58076E-01 mylbfgs> Energy and RMS force= -1033.809452 0.3285978581E-01 after 35 steps, step: 0.72175E-01 mylbfgs> Energy and RMS force= -1033.810056 0.7535129275E-01 after 36 steps, step: 0.98560E-01 mylbfgs> Energy and RMS force= -1033.811654 0.3155781513E-01 after 37 steps, step: 0.92872E-02 mylbfgs> Energy and RMS force= -1033.812215 0.4515436840E-01 after 38 steps, step: 0.84569E-01 mylbfgs> Energy and RMS force= -1033.812489 0.5416130124E-01 after 39 steps, step: 0.44623E-01 mylbfgs> Energy and RMS force= -1033.814200 0.2301773484E-01 after 40 steps, step: 0.38220E-01 mylbfgs> Energy and RMS force= -1033.815081 0.2832667472E-01 after 41 steps, step: 0.66066E-01 mylbfgs> Energy and RMS force= -1033.816289 0.4046414445E-01 after 42 steps, step: 0.49646E-01 mylbfgs> Energy and RMS force= -1033.818729 0.4693256195E-01 after 43 steps, step: 0.55879E-01 mylbfgs> Energy and RMS force= -1033.820420 0.6684577476E-01 after 44 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.822709 0.3938655929E-01 after 45 steps, step: 0.20229E-01 mylbfgs> Energy and RMS force= -1033.823305 0.5391373060E-01 after 46 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.824951 0.3299727639E-01 after 47 steps, step: 0.27776E-01 mylbfgs> Energy and RMS force= -1033.825926 0.2622499047E-01 after 48 steps, step: 0.16938E-01 mylbfgs> Energy and RMS force= -1033.826920 0.2620771427E-01 after 49 steps, step: 0.34377E-01 mylbfgs> Energy and RMS force= -1033.828076 0.4157052856E-01 after 50 steps, step: 0.41369E-01 mylbfgs> Energy and RMS force= -1033.829064 0.3468577096E-01 after 51 steps, step: 0.32189E-01 mylbfgs> Energy and RMS force= -1033.829804 0.1870800798E-01 after 52 steps, step: 0.37615E-02 mylbfgs> Energy and RMS force= -1033.830413 0.1879406539E-01 after 53 steps, step: 0.26590E-01 mylbfgs> Energy and RMS force= -1033.830868 0.2706393120E-01 after 54 steps, step: 0.96167E-02 mylbfgs> Energy and RMS force= -1033.831465 0.1757786454E-01 after 55 steps, step: 0.19124E-01 mylbfgs> Energy and RMS force= -1033.832167 0.2141245885E-01 after 56 steps, step: 0.41316E-01 mylbfgs> Energy and RMS force= -1033.832681 0.3606445337E-01 after 57 steps, step: 0.52154E-02 mylbfgs> Energy and RMS force= -1033.833261 0.2013297393E-01 after 58 steps, step: 0.55411E-02 mylbfgs> Energy and RMS force= -1033.833744 0.1549248725E-01 after 59 steps, step: 0.14143E-01 mylbfgs> Energy and RMS force= -1033.834000 0.2019274657E-01 after 60 steps, step: 0.33862E-02 mylbfgs> Energy and RMS force= -1033.834427 0.1643059174E-01 after 61 steps, step: 0.13387E-01 mylbfgs> Energy and RMS force= -1033.834759 0.3139845719E-01 after 62 steps, step: 0.27484E-01 mylbfgs> Energy and RMS force= -1033.835079 0.1266174598E-01 after 63 steps, step: 0.70864E-02 mylbfgs> Energy and RMS force= -1033.835193 0.1085865035E-01 after 64 steps, step: 0.74090E-02 mylbfgs> Energy and RMS force= -1033.835410 0.1255329043E-01 after 65 steps, step: 0.23100E-02 mylbfgs> Energy and RMS force= -1033.835573 0.1817498110E-01 after 66 steps, step: 0.29785E-02 mylbfgs> Energy and RMS force= -1033.835756 0.1150952944E-01 after 67 steps, step: 0.40249E-02 mylbfgs> Energy and RMS force= -1033.836014 0.1090529728E-01 after 68 steps, step: 0.12600E-01 mylbfgs> Energy and RMS force= -1033.836190 0.1621647165E-01 after 69 steps, step: 0.67738E-02 mylbfgs> Energy and RMS force= -1033.836410 0.1305567257E-01 after 70 steps, step: 0.79596E-02 mylbfgs> Energy and RMS force= -1033.836599 0.1375122403E-01 after 71 steps, step: 0.23238E-02 mylbfgs> Energy and RMS force= -1033.836818 0.1264249078E-01 after 72 steps, step: 0.24191E-02 mylbfgs> Energy and RMS force= -1033.837118 0.1558813036E-01 after 73 steps, step: 0.44393E-02 mylbfgs> Energy and RMS force= -1033.837247 0.3394328646E-01 after 74 steps, step: 0.72791E-02 mylbfgs> Energy and RMS force= -1033.837609 0.1224662211E-01 after 75 steps, step: 0.25527E-02 mylbfgs> Energy and RMS force= -1033.837779 0.1076484157E-01 after 76 steps, step: 0.55445E-02 mylbfgs> Energy and RMS force= -1033.837994 0.1404141886E-01 after 77 steps, step: 0.85454E-02 mylbfgs> Energy and RMS force= -1033.838162 0.3268725319E-01 after 78 steps, step: 0.11740E-01 mylbfgs> Energy and RMS force= -1033.838471 0.1405212902E-01 after 79 steps, step: 0.39145E-02 mylbfgs> Energy and RMS force= -1033.838686 0.1071798662E-01 after 80 steps, step: 0.25743E-02 mylbfgs> Energy and RMS force= -1033.838895 0.1400041496E-01 after 81 steps, step: 0.32345E-02 mylbfgs> Energy and RMS force= -1033.839223 0.1493855360E-01 after 82 steps, step: 0.62247E-02 energy increase: -1033.83922316330 to -1033.83817014413 decreasing step to 0.22382649E-02 mylbfgs> Energy and RMS force= -1033.839304 0.1463241137E-01 after 83 steps, step: 0.22383E-02 mylbfgs> Energy and RMS force= -1033.839625 0.1107072166E-01 after 84 steps, step: 0.11056E-01 mylbfgs> Energy and RMS force= -1033.839920 0.9888028634E-02 after 85 steps, step: 0.80817E-02 mylbfgs> Energy and RMS force= -1033.840110 0.4113701701E-01 after 86 steps, step: 0.23606E-01 mylbfgs> Energy and RMS force= -1033.840598 0.1305937147E-01 after 87 steps, step: 0.41463E-02 mylbfgs> Energy and RMS force= -1033.840723 0.1127113255E-01 after 88 steps, step: 0.13329E-02 mylbfgs> Energy and RMS force= -1033.841137 0.1782740611E-01 after 89 steps, step: 0.10824E-01 mylbfgs> Energy and RMS force= -1033.841233 0.4094553117E-01 after 90 steps, step: 0.23303E-01 mylbfgs> Energy and RMS force= -1033.841653 0.1515353228E-01 after 91 steps, step: 0.17451E-02 mylbfgs> Energy and RMS force= -1033.841856 0.1216763919E-01 after 92 steps, step: 0.79137E-02 mylbfgs> Energy and RMS force= -1033.842146 0.1624271238E-01 after 93 steps, step: 0.15373E-01 mylbfgs> Energy and RMS force= -1033.842632 0.1928724977E-01 after 94 steps, step: 0.21569E-01 energy increase: -1033.84263163622 to -1033.84212660289 decreasing step to 0.51035189E-02 mylbfgs> Energy and RMS force= -1033.842752 0.1914114714E-01 after 95 steps, step: 0.51035E-02 mylbfgs> Energy and RMS force= -1033.843396 0.1717468283E-01 after 96 steps, step: 0.34614E-01 mylbfgs> Energy and RMS force= -1033.844063 0.1928393552E-01 after 97 steps, step: 0.31184E-01 mylbfgs> Energy and RMS force= -1033.844652 0.4445611197E-01 after 98 steps, step: 0.62728E-01 mylbfgs> Energy and RMS force= -1033.845372 0.1877480675E-01 after 99 steps, step: 0.80778E-02 mylbfgs> Energy and RMS force= -1033.845676 0.1871766690E-01 after 100 steps, step: 0.26308E-02 mylbfgs> Energy and RMS force= -1033.846532 0.2380662531E-01 after 101 steps, step: 0.62760E-02 mylbfgs> Energy and RMS force= -1033.846729 0.6917937065E-01 after 102 steps, step: 0.70190E-01 mylbfgs> Energy and RMS force= -1033.847953 0.2257241400E-01 after 103 steps, step: 0.21253E-01 mylbfgs> Energy and RMS force= -1033.848419 0.1808483687E-01 after 104 steps, step: 0.92026E-02 mylbfgs> Energy and RMS force= -1033.849119 0.2251805953E-01 after 105 steps, step: 0.55429E-01 mylbfgs> Energy and RMS force= -1033.849948 0.5113909433E-01 after 106 steps, step: 0.67207E-01 mylbfgs> Energy and RMS force= -1033.851063 0.2416588224E-01 after 107 steps, step: 0.33960E-01 mylbfgs> Energy and RMS force= -1033.851744 0.2157362089E-01 after 108 steps, step: 0.33134E-02 mylbfgs> Energy and RMS force= -1033.852750 0.2957480434E-01 after 109 steps, step: 0.10259E-01 mylbfgs> Energy and RMS force= -1033.853306 0.6424259275E-01 after 110 steps, step: 0.43867E-01 mylbfgs> Energy and RMS force= -1033.854560 0.2823374400E-01 after 111 steps, step: 0.15209E-01 mylbfgs> Energy and RMS force= -1033.855513 0.2458756010E-01 after 112 steps, step: 0.39564E-01 mylbfgs> Energy and RMS force= -1033.856410 0.2950054106E-01 after 113 steps, step: 0.47253E-01 mylbfgs> Energy and RMS force= -1033.858399 0.3721330614E-01 after 114 steps, step: 0.76756E-01 mylbfgs> Energy and RMS force= -1033.859318 0.7485728324E-01 after 115 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.861280 0.2688132927E-01 after 116 steps, step: 0.20238E-01 mylbfgs> Energy and RMS force= -1033.862079 0.2432837689E-01 after 117 steps, step: 0.54711E-02 mylbfgs> Energy and RMS force= -1033.863143 0.3118775659E-01 after 118 steps, step: 0.17476E-01 mylbfgs> Energy and RMS force= -1033.864237 0.7097931900E-01 after 119 steps, step: 0.45675E-01 mylbfgs> Energy and RMS force= -1033.865989 0.3366150853E-01 after 120 steps, step: 0.28608E-01 mylbfgs> Energy and RMS force= -1033.867312 0.2973632921E-01 after 121 steps, step: 0.57017E-01 mylbfgs> Energy and RMS force= -1033.868576 0.3412628023E-01 after 122 steps, step: 0.33355E-01 mylbfgs> Energy and RMS force= -1033.870624 0.3933277843E-01 after 123 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.871977 0.7854915241E-01 after 124 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.874205 0.3187797227E-01 after 125 steps, step: 0.12228E-01 mylbfgs> Energy and RMS force= -1033.875368 0.3092305328E-01 after 126 steps, step: 0.33219E-01 mylbfgs> Energy and RMS force= -1033.877021 0.3375294081E-01 after 127 steps, step: 0.26420E-01 mylbfgs> Energy and RMS force= -1033.877287 0.1077600202 after 128 steps, step: 0.87500E-01 mylbfgs> Energy and RMS force= -1033.880116 0.3045261053E-01 after 129 steps, step: 0.13069E-01 mylbfgs> Energy and RMS force= -1033.880868 0.2344729951E-01 after 130 steps, step: 0.51071E-02 mylbfgs> Energy and RMS force= -1033.882305 0.3362042720E-01 after 131 steps, step: 0.36121E-01 mylbfgs> Energy and RMS force= -1033.884329 0.4338212120E-01 after 132 steps, step: 0.38037E-01 mylbfgs> Energy and RMS force= -1033.885339 0.9123199030E-01 after 133 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.887809 0.3430520497E-01 after 134 steps, step: 0.47577E-01 mylbfgs> Energy and RMS force= -1033.888953 0.2962439441E-01 after 135 steps, step: 0.92019E-02 mylbfgs> Energy and RMS force= -1033.890340 0.3864443410E-01 after 136 steps, step: 0.64434E-01 mylbfgs> Energy and RMS force= -1033.892854 0.4807040667E-01 after 137 steps, step: 0.55553E-01 mylbfgs> Energy and RMS force= -1033.894757 0.5784874709E-01 after 138 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.897056 0.3346728068E-01 after 139 steps, step: 0.89421E-01 mylbfgs> Energy and RMS force= -1033.898764 0.4064753225E-01 after 140 steps, step: 0.16105E-01 mylbfgs> Energy and RMS force= -1033.900419 0.4831715316E-01 after 141 steps, step: 0.48639E-01 mylbfgs> Energy and RMS force= -1033.902189 0.4039382395E-01 after 142 steps, step: 0.61410E-01 mylbfgs> Energy and RMS force= -1033.904504 0.4826554117E-01 after 143 steps, step: 0.15118E-01 mylbfgs> Energy and RMS force= -1033.906041 0.5213620475E-01 after 144 steps, step: 0.69864E-01 mylbfgs> Energy and RMS force= -1033.907456 0.3809272457E-01 after 145 steps, step: 0.73979E-01 mylbfgs> Energy and RMS force= -1033.909680 0.3169544538E-01 after 146 steps, step: 0.47019E-01 mylbfgs> Energy and RMS force= -1033.911241 0.4903806608E-01 after 147 steps, step: 0.83424E-01 mylbfgs> Energy and RMS force= -1033.912710 0.3386084154E-01 after 148 steps, step: 0.56758E-01 mylbfgs> Energy and RMS force= -1033.913674 0.2707664604E-01 after 149 steps, step: 0.16139E-01 mylbfgs> Energy and RMS force= -1033.915036 0.3474208213E-01 after 150 steps, step: 0.91377E-02 mylbfgs> Energy and RMS force= -1033.916269 0.4226380459E-01 after 151 steps, step: 0.46695E-01 mylbfgs> Energy and RMS force= -1033.917625 0.3206858314E-01 after 152 steps, step: 0.33175E-01 mylbfgs> Energy and RMS force= -1033.919214 0.3590322910E-01 after 153 steps, step: 0.64055E-01 mylbfgs> Energy and RMS force= -1033.920154 0.4119816090E-01 after 154 steps, step: 0.69402E-01 mylbfgs> Energy and RMS force= -1033.920989 0.2666305356E-01 after 155 steps, step: 0.97977E-02 mylbfgs> Energy and RMS force= -1033.922086 0.2593415648E-01 after 156 steps, step: 0.10229E-01 mylbfgs> Energy and RMS force= -1033.922823 0.3396442550E-01 after 157 steps, step: 0.26506E-01 mylbfgs> Energy and RMS force= -1033.924081 0.2920411160E-01 after 158 steps, step: 0.37904E-01 mylbfgs> Energy and RMS force= -1033.924903 0.6675141945E-01 after 159 steps, step: 0.69626E-01 mylbfgs> Energy and RMS force= -1033.926316 0.2518815999E-01 after 160 steps, step: 0.26825E-01 mylbfgs> Energy and RMS force= -1033.927026 0.2281865837E-01 after 161 steps, step: 0.16379E-01 mylbfgs> Energy and RMS force= -1033.927987 0.2918641252E-01 after 162 steps, step: 0.36012E-01 mylbfgs> Energy and RMS force= -1033.928798 0.5569105259E-01 after 163 steps, step: 0.12458E-01 mylbfgs> Energy and RMS force= -1033.929946 0.2639482645E-01 after 164 steps, step: 0.13458E-01 mylbfgs> Energy and RMS force= -1033.930909 0.2584581212E-01 after 165 steps, step: 0.59053E-01 mylbfgs> Energy and RMS force= -1033.931987 0.3400827779E-01 after 166 steps, step: 0.12048E-01 mylbfgs> Energy and RMS force= -1033.933434 0.5629475187E-01 after 167 steps, step: 0.68149E-01 mylbfgs> Energy and RMS force= -1033.934935 0.3270047868E-01 after 168 steps, step: 0.31955E-01 mylbfgs> Energy and RMS force= -1033.935839 0.2490199683E-01 after 169 steps, step: 0.16006E-01 mylbfgs> Energy and RMS force= -1033.936910 0.3160028252E-01 after 170 steps, step: 0.13300E-01 mylbfgs> Energy and RMS force= -1033.937632 0.4827777080E-01 after 171 steps, step: 0.36443E-01 mylbfgs> Energy and RMS force= -1033.938500 0.2666561332E-01 after 172 steps, step: 0.59493E-02 mylbfgs> Energy and RMS force= -1033.939318 0.2094467995E-01 after 173 steps, step: 0.25910E-01 mylbfgs> Energy and RMS force= -1033.939825 0.2335503908E-01 after 174 steps, step: 0.10987E-01 mylbfgs> Energy and RMS force= -1033.940813 0.4986349301E-01 after 175 steps, step: 0.37341E-01 mylbfgs> Energy and RMS force= -1033.941898 0.2803067522E-01 after 176 steps, step: 0.35243E-01 mylbfgs> Energy and RMS force= -1033.942544 0.2146924895E-01 after 177 steps, step: 0.45817E-02 mylbfgs> Energy and RMS force= -1033.943478 0.2996686188E-01 after 178 steps, step: 0.12174E-01 mylbfgs> Energy and RMS force= -1033.944082 0.4148452839E-01 after 179 steps, step: 0.27664E-01 mylbfgs> Energy and RMS force= -1033.944740 0.2712018921E-01 after 180 steps, step: 0.45643E-02 mylbfgs> Energy and RMS force= -1033.945793 0.2307933812E-01 after 181 steps, step: 0.30742E-01 mylbfgs> Energy and RMS force= -1033.946374 0.2590491012E-01 after 182 steps, step: 0.16145E-01 mylbfgs> Energy and RMS force= -1033.947639 0.4977513484E-01 after 183 steps, step: 0.34078E-01 mylbfgs> Energy and RMS force= -1033.948590 0.4503603583E-01 after 184 steps, step: 0.32154E-01 mylbfgs> Energy and RMS force= -1033.949350 0.2483267137E-01 after 185 steps, step: 0.73763E-02 mylbfgs> Energy and RMS force= -1033.950117 0.2401598068E-01 after 186 steps, step: 0.17433E-01 mylbfgs> Energy and RMS force= -1033.951152 0.3130263249E-01 after 187 steps, step: 0.26885E-01 mylbfgs> Energy and RMS force= -1033.952661 0.4948618294E-01 after 188 steps, step: 0.21712E-01 mylbfgs> Energy and RMS force= -1033.954104 0.3981822317E-01 after 189 steps, step: 0.57125E-01 mylbfgs> Energy and RMS force= -1033.955139 0.2716994681E-01 after 190 steps, step: 0.24530E-01 mylbfgs> Energy and RMS force= -1033.956225 0.3041608908E-01 after 191 steps, step: 0.13104E-01 mylbfgs> Energy and RMS force= -1033.957260 0.3646439452E-01 after 192 steps, step: 0.22888E-01 mylbfgs> Energy and RMS force= -1033.958722 0.4488983093E-01 after 193 steps, step: 0.62305E-01 mylbfgs> Energy and RMS force= -1033.959993 0.2901125174E-01 after 194 steps, step: 0.11133E-01 mylbfgs> Energy and RMS force= -1033.961006 0.3280691531E-01 after 195 steps, step: 0.17048E-01 mylbfgs> Energy and RMS force= -1033.962707 0.4156854785E-01 after 196 steps, step: 0.40058E-01 mylbfgs> Energy and RMS force= -1033.963558 0.9266107643E-01 after 197 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.965881 0.3756432017E-01 after 198 steps, step: 0.20850E-01 mylbfgs> Energy and RMS force= -1033.967238 0.3008031234E-01 after 199 steps, step: 0.28823E-01 mylbfgs> Energy and RMS force= -1033.968612 0.3790376124E-01 after 200 steps, step: 0.61593E-01 mylbfgs> Energy and RMS force= -1033.970840 0.4031003129E-01 after 201 steps, step: 0.57702E-01 mylbfgs> Energy and RMS force= -1033.972257 0.5474501578E-01 after 202 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.974458 0.3028343287E-01 after 203 steps, step: 0.71764E-01 mylbfgs> Energy and RMS force= -1033.975922 0.3478391959E-01 after 204 steps, step: 0.17246E-01 mylbfgs> Energy and RMS force= -1033.977442 0.5048784748E-01 after 205 steps, step: 0.90286E-01 mylbfgs> Energy and RMS force= -1033.978896 0.3586466342E-01 after 206 steps, step: 0.14061E-01 mylbfgs> Energy and RMS force= -1033.980624 0.3069991639E-01 after 207 steps, step: 0.19254E-01 mylbfgs> Energy and RMS force= -1033.981954 0.4396580298E-01 after 208 steps, step: 0.92456E-01 mylbfgs> Energy and RMS force= -1033.983925 0.4102571016E-01 after 209 steps, step: 0.65097E-01 mylbfgs> Energy and RMS force= -1033.985830 0.4211996155E-01 after 210 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.987914 0.3801331144E-01 after 211 steps, step: 0.92528E-01 mylbfgs> Energy and RMS force= -1033.989385 0.3964043351E-01 after 212 steps, step: 0.44617E-01 mylbfgs> Energy and RMS force= -1033.991113 0.3651013436E-01 after 213 steps, step: 0.52086E-01 mylbfgs> Energy and RMS force= -1033.992438 0.5737500940E-01 after 214 steps, step: 0.58835E-01 mylbfgs> Energy and RMS force= -1033.993897 0.3205432276E-01 after 215 steps, step: 0.43785E-01 mylbfgs> Energy and RMS force= -1033.995148 0.3665137331E-01 after 216 steps, step: 0.21917E-01 mylbfgs> Energy and RMS force= -1033.996629 0.4636203477E-01 after 217 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.998735 0.6884542460E-01 after 218 steps, step: 0.56735E-01 mylbfgs> Energy and RMS force= -1034.001022 0.4580767566E-01 after 219 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.003561 0.4952840654E-01 after 220 steps, step: 0.71681E-01 mylbfgs> Energy and RMS force= -1034.005243 0.5381651523E-01 after 221 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.007440 0.4787973649E-01 after 222 steps, step: 0.15976E-01 mylbfgs> Energy and RMS force= -1034.009820 0.3846367691E-01 after 223 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.011553 0.4117926844E-01 after 224 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.013205 0.4687112398E-01 after 225 steps, step: 0.73343E-01 mylbfgs> Energy and RMS force= -1034.015376 0.4109074376E-01 after 226 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.017760 0.4709303959E-01 after 227 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.020067 0.4487748914E-01 after 228 steps, step: 0.41416E-01 mylbfgs> Energy and RMS force= -1034.022175 0.4494587197E-01 after 229 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.024819 0.6447006602E-01 after 230 steps, step: 0.26034E-01 mylbfgs> Energy and RMS force= -1034.027175 0.4616800569E-01 after 231 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.029533 0.4157399815E-01 after 232 steps, step: 0.37784E-01 mylbfgs> Energy and RMS force= -1034.031936 0.4545579333E-01 after 233 steps, step: 0.62180E-01 mylbfgs> Energy and RMS force= -1034.034435 0.6495010169E-01 after 234 steps, step: 0.45130E-01 mylbfgs> Energy and RMS force= -1034.036978 0.4381520162E-01 after 235 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.039123 0.3922565467E-01 after 236 steps, step: 0.64919E-01 mylbfgs> Energy and RMS force= -1034.041166 0.4968102104E-01 after 237 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.043366 0.8091034170E-01 after 238 steps, step: 0.63974E-01 mylbfgs> Energy and RMS force= -1034.045721 0.5951206743E-01 after 239 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.049794 0.5204985162E-01 after 240 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.052496 0.5861774514E-01 after 241 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.056275 0.7265596234E-01 after 242 steps, step: 0.31615E-01 mylbfgs> Energy and RMS force= -1034.060758 0.6567941645E-01 after 243 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.066150 0.5030837286E-01 after 244 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.069551 0.6870114008E-01 after 245 steps, step: 0.85880E-01 mylbfgs> Energy and RMS force= -1034.072514 0.5196561680E-01 after 246 steps, step: 0.65474E-01 mylbfgs> Energy and RMS force= -1034.075482 0.4721521755E-01 after 247 steps, step: 0.83449E-02 mylbfgs> Energy and RMS force= -1034.077916 0.4740336728E-01 after 248 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.082284 0.5981230635E-01 after 249 steps, step: 0.88687E-01 mylbfgs> Energy and RMS force= -1034.084960 0.7602485714E-01 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.088019 0.4725409451E-01 after 251 steps, step: 0.50102E-01 mylbfgs> Energy and RMS force= -1034.091418 0.4653989967E-01 after 252 steps, step: 0.15415E-01 mylbfgs> Energy and RMS force= -1034.093644 0.5822647848E-01 after 253 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.097621 0.5694843252E-01 after 254 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.101711 0.8475972433E-01 after 255 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.106303 0.6078497954E-01 after 256 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.111046 0.5292008936E-01 after 257 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.115004 0.5384313304E-01 after 258 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.120224 0.5403863378E-01 after 259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.123662 0.6234460151E-01 after 260 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.128997 0.6287880172E-01 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.133069 0.7005469075E-01 after 262 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.138477 0.6920817364E-01 after 263 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.142744 0.7669825289E-01 after 264 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.149237 0.7613085465E-01 after 265 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.152817 0.7357744052E-01 after 266 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.159428 0.7206957163E-01 after 267 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.164471 0.7631391046E-01 after 268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.171209 0.7405887256E-01 after 269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.177215 0.8166716516E-01 after 270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.184616 0.7829979863E-01 after 271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.190546 0.8551340641E-01 after 272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.198505 0.8219824387E-01 after 273 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.203985 0.8642975729E-01 after 274 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.212595 0.8354555367E-01 after 275 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.218170 0.8086937252E-01 after 276 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.227396 0.7817267709E-01 after 277 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.233930 0.7501975975E-01 after 278 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.243891 0.7121589514E-01 after 279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.250552 0.7437568757E-01 after 280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.260561 0.7077350054E-01 after 281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.267344 0.8240248528E-01 after 282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.277449 0.7758426436E-01 after 283 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.284724 0.8168856418E-01 after 284 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.295637 0.7570449568E-01 after 285 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.302685 0.7587736064E-01 after 286 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.313708 0.6908448611E-01 after 287 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.320424 0.7801401482E-01 after 288 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.331559 0.7026241392E-01 after 289 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.337894 0.7099150721E-01 after 290 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.349959 0.6583668380E-01 after 291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.355701 0.7320384508E-01 after 292 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.366512 0.6240713864E-01 after 293 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.371979 0.1043965132 after 294 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.383333 0.6251029192E-01 after 295 steps, step: 0.60497E-01 mylbfgs> Energy and RMS force= -1034.390446 0.7368957920E-01 after 296 steps, step: 0.45370E-01 mylbfgs> Energy and RMS force= -1034.399740 0.5936303675E-01 after 297 steps, step: 0.10000 energy increase: -1034.39973955684 to -1034.39940080188 decreasing step to 0.50965627E-02 mylbfgs> Energy and RMS force= -1034.401330 0.5478980973E-01 after 298 steps, step: 0.50966E-02 mylbfgs> Energy and RMS force= -1034.409706 0.4552728739E-01 after 299 steps, step: 0.80720E-01 mylbfgs> Energy and RMS force= -1034.412708 0.1057241172 after 300 steps, step: 0.26072E-01 mylbfgs> Energy and RMS force= -1034.420180 0.7094161523E-01 after 301 steps, step: 0.19257E-01 mylbfgs> Energy and RMS force= -1034.433020 0.5803363758E-01 after 302 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.439085 0.8484260140E-01 after 303 steps, step: 0.90121E-01 mylbfgs> Energy and RMS force= -1034.444369 0.7546128497E-01 after 304 steps, step: 0.54729E-01 mylbfgs> Energy and RMS force= -1034.449100 0.5379701777E-01 after 305 steps, step: 0.10084E-01 mylbfgs> Energy and RMS force= -1034.455799 0.6684025389E-01 after 306 steps, step: 0.30136E-01 mylbfgs> Energy and RMS force= -1034.461124 0.7938193619E-01 after 307 steps, step: 0.32823E-01 mylbfgs> Energy and RMS force= -1034.467943 0.6266110566E-01 after 308 steps, step: 0.35746E-01 mylbfgs> Energy and RMS force= -1034.474117 0.5928366501E-01 after 309 steps, step: 0.23406E-01 mylbfgs> Energy and RMS force= -1034.482032 0.8341061713E-01 after 310 steps, step: 0.44047E-01 mylbfgs> Energy and RMS force= -1034.487529 0.9343915311E-01 after 311 steps, step: 0.29957E-01 mylbfgs> Energy and RMS force= -1034.493698 0.5738825034E-01 after 312 steps, step: 0.33889E-01 mylbfgs> Energy and RMS force= -1034.499679 0.6147726714E-01 after 313 steps, step: 0.39293E-01 mylbfgs> Energy and RMS force= -1034.506307 0.8935611420E-01 after 314 steps, step: 0.30911E-01 mylbfgs> Energy and RMS force= -1034.514106 0.9014601817E-01 after 315 steps, step: 0.58526E-01 mylbfgs> Energy and RMS force= -1034.521417 0.7229952634E-01 after 316 steps, step: 0.38641E-01 mylbfgs> Energy and RMS force= -1034.527372 0.6007608208E-01 after 317 steps, step: 0.22781E-01 mylbfgs> Energy and RMS force= -1034.531795 0.6712479632E-01 after 318 steps, step: 0.25050E-01 mylbfgs> Energy and RMS force= -1034.537029 0.6556076582E-01 after 319 steps, step: 0.45941E-01 mylbfgs> Energy and RMS force= -1034.542274 0.6631826538E-01 after 320 steps, step: 0.30372E-01 mylbfgs> Energy and RMS force= -1034.546577 0.5583302363E-01 after 321 steps, step: 0.21976E-01 mylbfgs> Energy and RMS force= -1034.550221 0.5985785322E-01 after 322 steps, step: 0.38875E-01 mylbfgs> Energy and RMS force= -1034.554414 0.6404877477E-01 after 323 steps, step: 0.26171E-01 mylbfgs> Energy and RMS force= -1034.559301 0.5318078675E-01 after 324 steps, step: 0.21710E-01 mylbfgs> Energy and RMS force= -1034.565245 0.6636529200E-01 after 325 steps, step: 0.29013E-01 mylbfgs> Energy and RMS force= -1034.570346 0.8008803708E-01 after 326 steps, step: 0.35349E-01 mylbfgs> Energy and RMS force= -1034.575533 0.5894265344E-01 after 327 steps, step: 0.23550E-01 mylbfgs> Energy and RMS force= -1034.580410 0.5685877111E-01 after 328 steps, step: 0.44077E-01 mylbfgs> Energy and RMS force= -1034.584152 0.6495252924E-01 after 329 steps, step: 0.18508E-01 mylbfgs> Energy and RMS force= -1034.588920 0.5815093398E-01 after 330 steps, step: 0.38320E-01 mylbfgs> Energy and RMS force= -1034.595283 0.8134816947E-01 after 331 steps, step: 0.47521E-01 mylbfgs> Energy and RMS force= -1034.601323 0.6989731069E-01 after 332 steps, step: 0.37887E-01 mylbfgs> Energy and RMS force= -1034.607102 0.6796374917E-01 after 333 steps, step: 0.33632E-01 mylbfgs> Energy and RMS force= -1034.615405 0.9316876115E-01 after 334 steps, step: 0.60547E-01 mylbfgs> Energy and RMS force= -1034.621639 0.1040900124 after 335 steps, step: 0.63007E-01 mylbfgs> Energy and RMS force= -1034.627606 0.6439991736E-01 after 336 steps, step: 0.22555E-01 mylbfgs> Energy and RMS force= -1034.634931 0.5977905689E-01 after 337 steps, step: 0.35237E-01 mylbfgs> Energy and RMS force= -1034.639958 0.6906852126E-01 after 338 steps, step: 0.59780E-01 mylbfgs> Energy and RMS force= -1034.648037 0.7821766564E-01 after 339 steps, step: 0.75401E-01 mylbfgs> Energy and RMS force= -1034.654386 0.8309999955E-01 after 340 steps, step: 0.69375E-01 mylbfgs> Energy and RMS force= -1034.660266 0.6523687223E-01 after 341 steps, step: 0.17245E-01 mylbfgs> Energy and RMS force= -1034.666128 0.6816364297E-01 after 342 steps, step: 0.53849E-01 mylbfgs> Energy and RMS force= -1034.671374 0.7507477739E-01 after 343 steps, step: 0.28069E-01 mylbfgs> Energy and RMS force= -1034.677754 0.6838203655E-01 after 344 steps, step: 0.49830E-01 mylbfgs> Energy and RMS force= -1034.686678 0.8115722866E-01 after 345 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.692951 0.7755825807E-01 after 346 steps, step: 0.46634E-01 mylbfgs> Energy and RMS force= -1034.698932 0.6271420701E-01 after 347 steps, step: 0.23135E-01 mylbfgs> Energy and RMS force= -1034.707186 0.7391880829E-01 after 348 steps, step: 0.53141E-01 mylbfgs> Energy and RMS force= -1034.713419 0.9332221692E-01 after 349 steps, step: 0.51945E-01 mylbfgs> Energy and RMS force= -1034.720816 0.7545581108E-01 after 350 steps, step: 0.31784E-01 mylbfgs> Energy and RMS force= -1034.733352 0.7892145749E-01 after 351 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.741804 0.1090933235 after 352 steps, step: 0.72682E-01 mylbfgs> Energy and RMS force= -1034.750259 0.8340597453E-01 after 353 steps, step: 0.53928E-01 mylbfgs> Energy and RMS force= -1034.765405 0.8098552962E-01 after 354 steps, step: 0.89710E-01 mylbfgs> Energy and RMS force= -1034.773723 0.9218901420E-01 after 355 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.786814 0.9240130697E-01 after 356 steps, step: 0.82327E-01 mylbfgs> Energy and RMS force= -1034.795331 0.9375606541E-01 after 357 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.807842 0.8270172247E-01 after 358 steps, step: 0.84011E-01 mylbfgs> Energy and RMS force= -1034.818691 0.9597498515E-01 after 359 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.832378 0.9775755836E-01 after 360 steps, step: 0.87887E-01 mylbfgs> Energy and RMS force= -1034.843716 0.9465030015E-01 after 361 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.858027 0.8278302111E-01 after 362 steps, step: 0.68734E-01 mylbfgs> Energy and RMS force= -1034.868635 0.1154409599 after 363 steps, step: 0.78594E-01 mylbfgs> Energy and RMS force= -1034.879453 0.8039928542E-01 after 364 steps, step: 0.26952E-01 mylbfgs> Energy and RMS force= -1034.889618 0.7232562887E-01 after 365 steps, step: 0.77697E-01 mylbfgs> Energy and RMS force= -1034.899070 0.8824860772E-01 after 366 steps, step: 0.38484E-01 mylbfgs> Energy and RMS force= -1034.906439 0.7850441815E-01 after 367 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.915614 0.7258639531E-01 after 368 steps, step: 0.77903E-01 mylbfgs> Energy and RMS force= -1034.924325 0.8182068302E-01 after 369 steps, step: 0.83965E-01 mylbfgs> Energy and RMS force= -1034.932750 0.8637969510E-01 after 370 steps, step: 0.30687E-01 mylbfgs> Energy and RMS force= -1034.942933 0.7976041406E-01 after 371 steps, step: 0.66332E-01 mylbfgs> Energy and RMS force= -1034.954621 0.8478926893E-01 after 372 steps, step: 0.46917E-01 mylbfgs> Energy and RMS force= -1034.962415 0.9841885901E-01 after 373 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.970126 0.6948280507E-01 after 374 steps, step: 0.24509E-01 mylbfgs> Energy and RMS force= -1034.979395 0.7155349369E-01 after 375 steps, step: 0.53787E-01 mylbfgs> Energy and RMS force= -1034.986595 0.9158318112E-01 after 376 steps, step: 0.27901E-01 mylbfgs> Energy and RMS force= -1034.996564 0.7680188687E-01 after 377 steps, step: 0.60643E-01 mylbfgs> Energy and RMS force= -1035.008184 0.9725721619E-01 after 378 steps, step: 0.50700E-01 mylbfgs> Energy and RMS force= -1035.016694 0.9509668682E-01 after 379 steps, step: 0.74112E-01 mylbfgs> Energy and RMS force= -1035.023691 0.6907858721E-01 after 380 steps, step: 0.18063E-01 mylbfgs> Energy and RMS force= -1035.034356 0.7263562165E-01 after 381 steps, step: 0.53223E-01 mylbfgs> Energy and RMS force= -1035.041700 0.9654220628E-01 after 382 steps, step: 0.35602E-01 mylbfgs> Energy and RMS force= -1035.051248 0.8278918164E-01 after 383 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.060773 0.1045934994 after 384 steps, step: 0.83208E-01 mylbfgs> Energy and RMS force= -1035.068177 0.6975202470E-01 after 385 steps, step: 0.41834E-01 mylbfgs> Energy and RMS force= -1035.075555 0.7186789419E-01 after 386 steps, step: 0.12526E-01 mylbfgs> Energy and RMS force= -1035.087237 0.9128774158E-01 after 387 steps, step: 0.47688E-01 mylbfgs> Energy and RMS force= -1035.092832 0.1530660543 after 388 steps, step: 0.54741E-01 mylbfgs> Energy and RMS force= -1035.102543 0.6700319300E-01 after 389 steps, step: 0.33454E-01 mylbfgs> Energy and RMS force= -1035.108499 0.5926529427E-01 after 390 steps, step: 0.21855E-01 mylbfgs> Energy and RMS force= -1035.115193 0.7900841616E-01 after 391 steps, step: 0.63004E-01 mylbfgs> Energy and RMS force= -1035.125187 0.1243833424 after 392 steps, step: 0.50671E-01 mylbfgs> Energy and RMS force= -1035.137272 0.9040621803E-01 after 393 steps, step: 0.95139E-01 mylbfgs> Energy and RMS force= -1035.147283 0.6811633951E-01 after 394 steps, step: 0.41067E-01 mylbfgs> Energy and RMS force= -1035.157125 0.8665753910E-01 after 395 steps, step: 0.31377E-01 mylbfgs> Energy and RMS force= -1035.165559 0.9311869062E-01 after 396 steps, step: 0.40579E-01 mylbfgs> Energy and RMS force= -1035.175313 0.7029735659E-01 after 397 steps, step: 0.56671E-01 mylbfgs> Energy and RMS force= -1035.184608 0.8562087180E-01 after 398 steps, step: 0.73289E-01 mylbfgs> Energy and RMS force= -1035.191436 0.8473059452E-01 after 399 steps, step: 0.33655E-01 mylbfgs> Energy and RMS force= -1035.198212 0.6974206513E-01 after 400 steps, step: 0.37809E-01 mylbfgs> Energy and RMS force= -1035.208932 0.8613128416E-01 after 401 steps, step: 0.72063E-01 mylbfgs> Energy and RMS force= -1035.215775 0.1025742070 after 402 steps, step: 0.37167E-01 mylbfgs> Energy and RMS force= -1035.222361 0.7564915900E-01 after 403 steps, step: 0.29035E-01 mylbfgs> Energy and RMS force= -1035.234908 0.6773581383E-01 after 404 steps, step: 0.63624E-01 mylbfgs> Energy and RMS force= -1035.240662 0.9070128830E-01 after 405 steps, step: 0.43610E-01 mylbfgs> Energy and RMS force= -1035.247395 0.6505169434E-01 after 406 steps, step: 0.36048E-01 mylbfgs> Energy and RMS force= -1035.255798 0.7376898069E-01 after 407 steps, step: 0.41851E-01 mylbfgs> Energy and RMS force= -1035.260837 0.8290167758E-01 after 408 steps, step: 0.28917E-01 mylbfgs> Energy and RMS force= -1035.265533 0.6281149740E-01 after 409 steps, step: 0.11073E-01 mylbfgs> Energy and RMS force= -1035.275900 0.6354835690E-01 after 410 steps, step: 0.38306E-01 mylbfgs> Energy and RMS force= -1035.280945 0.9735477278E-01 after 411 steps, step: 0.41149E-01 mylbfgs> Energy and RMS force= -1035.287182 0.7328526250E-01 after 412 steps, step: 0.33977E-01 mylbfgs> Energy and RMS force= -1035.299023 0.7142661667E-01 after 413 steps, step: 0.66289E-01 mylbfgs> Energy and RMS force= -1035.304624 0.9694986890E-01 after 414 steps, step: 0.43063E-01 mylbfgs> Energy and RMS force= -1035.310780 0.7201195409E-01 after 415 steps, step: 0.20339E-01 mylbfgs> Energy and RMS force= -1035.321901 0.6456571216E-01 after 416 steps, step: 0.53361E-01 mylbfgs> Energy and RMS force= -1035.326665 0.8941324806E-01 after 417 steps, step: 0.71375E-01 mylbfgs> Energy and RMS force= -1035.332161 0.6534106296E-01 after 418 steps, step: 0.25755E-01 mylbfgs> Energy and RMS force= -1035.342623 0.6457002652E-01 after 419 steps, step: 0.62848E-01 mylbfgs> Energy and RMS force= -1035.347715 0.9327385202E-01 after 420 steps, step: 0.72090E-01 mylbfgs> Energy and RMS force= -1035.354344 0.7666703329E-01 after 421 steps, step: 0.25151E-01 mylbfgs> Energy and RMS force= -1035.366052 0.1066183481 after 422 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.371926 0.9531656679E-01 after 423 steps, step: 0.63505E-01 mylbfgs> Energy and RMS force= -1035.376564 0.6067351659E-01 after 424 steps, step: 0.23351E-01 mylbfgs> Energy and RMS force= -1035.383455 0.4941705477E-01 after 425 steps, step: 0.21240E-01 mylbfgs> Energy and RMS force= -1035.388044 0.6050971414E-01 after 426 steps, step: 0.54386E-01 mylbfgs> Energy and RMS force= -1035.393080 0.7445742520E-01 after 427 steps, step: 0.49315E-01 mylbfgs> Energy and RMS force= -1035.398106 0.5300221388E-01 after 428 steps, step: 0.24101E-01 mylbfgs> Energy and RMS force= -1035.402911 0.5165726158E-01 after 429 steps, step: 0.37474E-01 mylbfgs> Energy and RMS force= -1035.407258 0.5823557235E-01 after 430 steps, step: 0.30693E-01 mylbfgs> Energy and RMS force= -1035.411669 0.7634851303E-01 after 431 steps, step: 0.44414E-01 mylbfgs> Energy and RMS force= -1035.415884 0.4545062077E-01 after 432 steps, step: 0.16203E-01 mylbfgs> Energy and RMS force= -1035.419310 0.4677996542E-01 after 433 steps, step: 0.13145E-01 mylbfgs> Energy and RMS force= -1035.423388 0.5519245333E-01 after 434 steps, step: 0.25361E-01 mylbfgs> Energy and RMS force= -1035.426359 0.1014258127 after 435 steps, step: 0.42501E-01 mylbfgs> Energy and RMS force= -1035.431087 0.4334967361E-01 after 436 steps, step: 0.21524E-01 mylbfgs> Energy and RMS force= -1035.434016 0.4181324466E-01 after 437 steps, step: 0.19649E-01 mylbfgs> Energy and RMS force= -1035.437618 0.5295035267E-01 after 438 steps, step: 0.35040E-01 mylbfgs> Energy and RMS force= -1035.441309 0.1080047581 after 439 steps, step: 0.47458E-01 mylbfgs> Energy and RMS force= -1035.446696 0.4926674336E-01 after 440 steps, step: 0.31574E-01 mylbfgs> Energy and RMS force= -1035.450168 0.4037229389E-01 after 441 steps, step: 0.19671E-01 mylbfgs> Energy and RMS force= -1035.454200 0.5504600725E-01 after 442 steps, step: 0.23773E-01 mylbfgs> Energy and RMS force= -1035.458718 0.8268264666E-01 after 443 steps, step: 0.49926E-01 mylbfgs> Energy and RMS force= -1035.464071 0.5625420130E-01 after 444 steps, step: 0.35406E-01 mylbfgs> Energy and RMS force= -1035.468582 0.4416031797E-01 after 445 steps, step: 0.30517E-01 mylbfgs> Energy and RMS force= -1035.473157 0.6707440318E-01 after 446 steps, step: 0.43181E-01 mylbfgs> Energy and RMS force= -1035.477219 0.6335712622E-01 after 447 steps, step: 0.33612E-01 mylbfgs> Energy and RMS force= -1035.482430 0.5423121294E-01 after 448 steps, step: 0.41386E-01 mylbfgs> Energy and RMS force= -1035.487074 0.8463753528E-01 after 449 steps, step: 0.55993E-01 mylbfgs> Energy and RMS force= -1035.491385 0.5350087064E-01 after 450 steps, step: 0.29939E-01 mylbfgs> Energy and RMS force= -1035.495082 0.5414761670E-01 after 451 steps, step: 0.12740E-01 mylbfgs> Energy and RMS force= -1035.501471 0.6583541583E-01 after 452 steps, step: 0.43365E-01 mylbfgs> Energy and RMS force= -1035.504855 0.1239533011 after 453 steps, step: 0.52905E-01 mylbfgs> Energy and RMS force= -1035.511002 0.6108263240E-01 after 454 steps, step: 0.21828E-01 mylbfgs> Energy and RMS force= -1035.516370 0.5081429765E-01 after 455 steps, step: 0.37365E-01 mylbfgs> Energy and RMS force= -1035.521466 0.6534135911E-01 after 456 steps, step: 0.35317E-01 mylbfgs> Energy and RMS force= -1035.530066 0.7726891391E-01 after 457 steps, step: 0.68839E-01 mylbfgs> Energy and RMS force= -1035.531329 0.1728717657 after 458 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.542751 0.5170571984E-01 after 459 steps, step: 0.30294E-01 mylbfgs> Energy and RMS force= -1035.546134 0.4461519264E-01 after 460 steps, step: 0.12998E-01 mylbfgs> Energy and RMS force= -1035.551188 0.6091904140E-01 after 461 steps, step: 0.31907E-01 mylbfgs> Energy and RMS force= -1035.557063 0.9398572779E-01 after 462 steps, step: 0.52580E-01 mylbfgs> Energy and RMS force= -1035.564375 0.6360020930E-01 after 463 steps, step: 0.83959E-01 mylbfgs> Energy and RMS force= -1035.571496 0.5608069577E-01 after 464 steps, step: 0.68421E-01 mylbfgs> Energy and RMS force= -1035.578781 0.9566038366E-01 after 465 steps, step: 0.84743E-01 mylbfgs> Energy and RMS force= -1035.585689 0.7760685114E-01 after 466 steps, step: 0.57321E-01 mylbfgs> Energy and RMS force= -1035.593724 0.6484302772E-01 after 467 steps, step: 0.32246E-01 mylbfgs> Energy and RMS force= -1035.602040 0.8013688239E-01 after 468 steps, step: 0.60599E-01 mylbfgs> Energy and RMS force= -1035.608166 0.8846939115E-01 after 469 steps, step: 0.62901E-01 mylbfgs> Energy and RMS force= -1035.614015 0.6456724555E-01 after 470 steps, step: 0.19883E-01 mylbfgs> Energy and RMS force= -1035.622929 0.5926618736E-01 after 471 steps, step: 0.69244E-01 mylbfgs> Energy and RMS force= -1035.628276 0.7998162141E-01 after 472 steps, step: 0.58091E-01 mylbfgs> Energy and RMS force= -1035.635190 0.6129862915E-01 after 473 steps, step: 0.63575E-01 mylbfgs> Energy and RMS force= -1035.642494 0.7137967402E-01 after 474 steps, step: 0.73268E-01 mylbfgs> Energy and RMS force= -1035.648988 0.7701523862E-01 after 475 steps, step: 0.65513E-01 mylbfgs> Energy and RMS force= -1035.654841 0.6184641099E-01 after 476 steps, step: 0.19056E-01 mylbfgs> Energy and RMS force= -1035.663088 0.6393885576E-01 after 477 steps, step: 0.40037E-01 mylbfgs> Energy and RMS force= -1035.668609 0.8810645590E-01 after 478 steps, step: 0.55433E-01 mylbfgs> Energy and RMS force= -1035.674284 0.5821183405E-01 after 479 steps, step: 0.45452E-01 mylbfgs> Energy and RMS force= -1035.680201 0.5204525072E-01 after 480 steps, step: 0.65434E-01 mylbfgs> Energy and RMS force= -1035.683630 0.6263179919E-01 after 481 steps, step: 0.52447E-01 mylbfgs> Energy and RMS force= -1035.687867 0.5141510389E-01 after 482 steps, step: 0.40388E-01 mylbfgs> Energy and RMS force= -1035.693303 0.7511618347E-01 after 483 steps, step: 0.57495E-01 mylbfgs> Energy and RMS force= -1035.697417 0.6217304057E-01 after 484 steps, step: 0.30780E-01 mylbfgs> Energy and RMS force= -1035.700534 0.4933086448E-01 after 485 steps, step: 0.24172E-01 mylbfgs> Energy and RMS force= -1035.705902 0.5346525240E-01 after 486 steps, step: 0.32155E-01 mylbfgs> Energy and RMS force= -1035.709212 0.7238952379E-01 after 487 steps, step: 0.69768E-01 mylbfgs> Energy and RMS force= -1035.713569 0.5331690084E-01 after 488 steps, step: 0.37046E-01 mylbfgs> Energy and RMS force= -1035.720683 0.5298390309E-01 after 489 steps, step: 0.75494E-01 mylbfgs> Energy and RMS force= -1035.723293 0.7499769644E-01 after 490 steps, step: 0.31691E-01 mylbfgs> Energy and RMS force= -1035.726257 0.4589362637E-01 after 491 steps, step: 0.21812E-01 mylbfgs> Energy and RMS force= -1035.730045 0.3826038549E-01 after 492 steps, step: 0.22785E-01 mylbfgs> Energy and RMS force= -1035.732251 0.4555629477E-01 after 493 steps, step: 0.29518E-01 mylbfgs> Energy and RMS force= -1035.736295 0.6638246142E-01 after 494 steps, step: 0.58553E-01 mylbfgs> Energy and RMS force= -1035.739743 0.5213664069E-01 after 495 steps, step: 0.30329E-01 mylbfgs> Energy and RMS force= -1035.742303 0.4063827453E-01 after 496 steps, step: 0.13543E-01 mylbfgs> Energy and RMS force= -1035.745551 0.4395084655E-01 after 497 steps, step: 0.18554E-01 mylbfgs> Energy and RMS force= -1035.748190 0.6188168040E-01 after 498 steps, step: 0.24769E-01 mylbfgs> Energy and RMS force= -1035.751069 0.3955075859E-01 after 499 steps, step: 0.21877E-01 mylbfgs> Energy and RMS force= -1035.753673 0.3402749858E-01 after 500 steps, step: 0.28228E-01 mylbfgs> Energy and RMS force= -1035.755796 0.4593347946E-01 after 501 steps, step: 0.21908E-01 mylbfgs> Energy and RMS force= -1035.758773 0.4632718108E-01 after 502 steps, step: 0.31517E-01 mylbfgs> Energy and RMS force= -1035.762357 0.6398181504E-01 after 503 steps, step: 0.52771E-01 mylbfgs> Energy and RMS force= -1035.765690 0.4288524651E-01 after 504 steps, step: 0.27840E-01 mylbfgs> Energy and RMS force= -1035.768065 0.3814949757E-01 after 505 steps, step: 0.95203E-02 mylbfgs> Energy and RMS force= -1035.771225 0.4702673300E-01 after 506 steps, step: 0.29384E-01 mylbfgs> Energy and RMS force= -1035.773648 0.6448557912E-01 after 507 steps, step: 0.33189E-01 mylbfgs> Energy and RMS force= -1035.776079 0.3754017286E-01 after 508 steps, step: 0.11799E-01 mylbfgs> Energy and RMS force= -1035.778530 0.3268838476E-01 after 509 steps, step: 0.40265E-01 mylbfgs> Energy and RMS force= -1035.780270 0.3892797405E-01 after 510 steps, step: 0.12510E-01 mylbfgs> Energy and RMS force= -1035.783047 0.5078017318E-01 after 511 steps, step: 0.47001E-01 mylbfgs> Energy and RMS force= -1035.785241 0.4171001862E-01 after 512 steps, step: 0.33125E-01 mylbfgs> Energy and RMS force= -1035.786925 0.3308565492E-01 after 513 steps, step: 0.14472E-01 mylbfgs> Energy and RMS force= -1035.789208 0.3508872072E-01 after 514 steps, step: 0.17187E-01 mylbfgs> Energy and RMS force= -1035.790764 0.5621498875E-01 after 515 steps, step: 0.29157E-01 mylbfgs> Energy and RMS force= -1035.792585 0.3221073840E-01 after 516 steps, step: 0.10661E-01 mylbfgs> Energy and RMS force= -1035.794464 0.2992215633E-01 after 517 steps, step: 0.29015E-01 mylbfgs> Energy and RMS force= -1035.796035 0.3644540064E-01 after 518 steps, step: 0.14485E-01 mylbfgs> Energy and RMS force= -1035.798390 0.5096346025E-01 after 519 steps, step: 0.47959E-01 mylbfgs> Energy and RMS force= -1035.800583 0.3978056270E-01 after 520 steps, step: 0.22667E-01 mylbfgs> Energy and RMS force= -1035.802361 0.3157107719E-01 after 521 steps, step: 0.98549E-02 mylbfgs> Energy and RMS force= -1035.804565 0.3825595437E-01 after 522 steps, step: 0.33606E-01 mylbfgs> Energy and RMS force= -1035.806295 0.5260460412E-01 after 523 steps, step: 0.46743E-01 mylbfgs> Energy and RMS force= -1035.808173 0.3216272365E-01 after 524 steps, step: 0.21411E-01 mylbfgs> Energy and RMS force= -1035.810107 0.2950816791E-01 after 525 steps, step: 0.32083E-01 mylbfgs> Energy and RMS force= -1035.811500 0.3730298753E-01 after 526 steps, step: 0.22899E-01 mylbfgs> Energy and RMS force= -1035.813575 0.3494231851E-01 after 527 steps, step: 0.25480E-01 mylbfgs> Energy and RMS force= -1035.815216 0.4500543422E-01 after 528 steps, step: 0.27745E-01 mylbfgs> Energy and RMS force= -1035.816881 0.2944593081E-01 after 529 steps, step: 0.80849E-02 mylbfgs> Energy and RMS force= -1035.818474 0.3064766666E-01 after 530 steps, step: 0.80982E-02 mylbfgs> Energy and RMS force= -1035.820171 0.4369549906E-01 after 531 steps, step: 0.22888E-01 mylbfgs> Energy and RMS force= -1035.822005 0.3491438592E-01 after 532 steps, step: 0.30320E-01 mylbfgs> Energy and RMS force= -1035.823570 0.2878677653E-01 after 533 steps, step: 0.21618E-01 mylbfgs> Energy and RMS force= -1035.825587 0.3742439047E-01 after 534 steps, step: 0.36923E-01 mylbfgs> Energy and RMS force= -1035.827100 0.4445270189E-01 after 535 steps, step: 0.17364E-01 mylbfgs> Energy and RMS force= -1035.828682 0.3168907217E-01 after 536 steps, step: 0.11779E-01 mylbfgs> Energy and RMS force= -1035.830623 0.3282204366E-01 after 537 steps, step: 0.16395E-01 mylbfgs> Energy and RMS force= -1035.831887 0.3729444396E-01 after 538 steps, step: 0.13130E-01 mylbfgs> Energy and RMS force= -1035.833610 0.3337895526E-01 after 539 steps, step: 0.21519E-01 mylbfgs> Energy and RMS force= -1035.835278 0.5568622195E-01 after 540 steps, step: 0.38820E-01 mylbfgs> Energy and RMS force= -1035.836955 0.2972098137E-01 after 541 steps, step: 0.15166E-01 mylbfgs> Energy and RMS force= -1035.837981 0.2704727411E-01 after 542 steps, step: 0.10224E-01 mylbfgs> Energy and RMS force= -1035.839743 0.3168110338E-01 after 543 steps, step: 0.25225E-01 mylbfgs> Energy and RMS force= -1035.840465 0.6449498796E-01 after 544 steps, step: 0.38959E-01 mylbfgs> Energy and RMS force= -1035.842020 0.2913717699E-01 after 545 steps, step: 0.50806E-02 mylbfgs> Energy and RMS force= -1035.843170 0.2213709406E-01 after 546 steps, step: 0.11441E-01 mylbfgs> Energy and RMS force= -1035.844221 0.2741604954E-01 after 547 steps, step: 0.16923E-01 mylbfgs> Energy and RMS force= -1035.845776 0.3372296813E-01 after 548 steps, step: 0.26206E-01 mylbfgs> Energy and RMS force= -1035.846901 0.5109164558E-01 after 549 steps, step: 0.45761E-01 mylbfgs> Energy and RMS force= -1035.848406 0.2346561460E-01 after 550 steps, step: 0.63719E-02 mylbfgs> Energy and RMS force= -1035.849328 0.2465873260E-01 after 551 steps, step: 0.66497E-02 mylbfgs> Energy and RMS force= -1035.850493 0.2930396575E-01 after 552 steps, step: 0.13238E-01 mylbfgs> Energy and RMS force= -1035.851424 0.6809634026E-01 after 553 steps, step: 0.31584E-01 mylbfgs> Energy and RMS force= -1035.853370 0.2622298324E-01 after 554 steps, step: 0.10374E-01 mylbfgs> Energy and RMS force= -1035.854358 0.2208649964E-01 after 555 steps, step: 0.10774E-01 mylbfgs> Energy and RMS force= -1035.855619 0.2957428840E-01 after 556 steps, step: 0.16291E-01 mylbfgs> Energy and RMS force= -1035.857448 0.4396829953E-01 after 557 steps, step: 0.24174E-01 mylbfgs> Energy and RMS force= -1035.859240 0.3910729382E-01 after 558 steps, step: 0.32967E-01 mylbfgs> Energy and RMS force= -1035.860659 0.2381226844E-01 after 559 steps, step: 0.61199E-02 mylbfgs> Energy and RMS force= -1035.862049 0.2967928635E-01 after 560 steps, step: 0.13191E-01 mylbfgs> Energy and RMS force= -1035.863343 0.3609269721E-01 after 561 steps, step: 0.14539E-01 mylbfgs> Energy and RMS force= -1035.865794 0.4017282698E-01 after 562 steps, step: 0.43838E-01 mylbfgs> Energy and RMS force= -1035.867426 0.5085503201E-01 after 563 steps, step: 0.50040E-01 mylbfgs> Energy and RMS force= -1035.869097 0.2920707632E-01 after 564 steps, step: 0.13763E-01 mylbfgs> Energy and RMS force= -1035.870591 0.2761176171E-01 after 565 steps, step: 0.18775E-01 mylbfgs> Energy and RMS force= -1035.872046 0.3380051503E-01 after 566 steps, step: 0.30616E-01 mylbfgs> Energy and RMS force= -1035.873766 0.4838354837E-01 after 567 steps, step: 0.52119E-01 mylbfgs> Energy and RMS force= -1035.875502 0.2843725565E-01 after 568 steps, step: 0.24383E-01 mylbfgs> Energy and RMS force= -1035.876968 0.2953303343E-01 after 569 steps, step: 0.21916E-01 mylbfgs> Energy and RMS force= -1035.878516 0.3578722005E-01 after 570 steps, step: 0.24993E-01 mylbfgs> Energy and RMS force= -1035.879799 0.5729275881E-01 after 571 steps, step: 0.55366E-01 mylbfgs> Energy and RMS force= -1035.881454 0.2651298939E-01 after 572 steps, step: 0.88524E-02 mylbfgs> Energy and RMS force= -1035.882593 0.2556961949E-01 after 573 steps, step: 0.10130E-01 mylbfgs> Energy and RMS force= -1035.883761 0.3038860491E-01 after 574 steps, step: 0.17187E-01 mylbfgs> Energy and RMS force= -1035.885191 0.6229127570E-01 after 575 steps, step: 0.35771E-01 mylbfgs> Energy and RMS force= -1035.887146 0.2825369840E-01 after 576 steps, step: 0.22615E-01 mylbfgs> Energy and RMS force= -1035.888342 0.2323824922E-01 after 577 steps, step: 0.15206E-01 mylbfgs> Energy and RMS force= -1035.889772 0.3113350588E-01 after 578 steps, step: 0.16857E-01 mylbfgs> Energy and RMS force= -1035.891190 0.5082030794E-01 after 579 steps, step: 0.35381E-01 mylbfgs> Energy and RMS force= -1035.893004 0.3163472224E-01 after 580 steps, step: 0.27328E-01 mylbfgs> Energy and RMS force= -1035.894843 0.2587887909E-01 after 581 steps, step: 0.20120E-01 mylbfgs> Energy and RMS force= -1035.896327 0.3830869385E-01 after 582 steps, step: 0.51559E-01 mylbfgs> Energy and RMS force= -1035.897976 0.3652350807E-01 after 583 steps, step: 0.27048E-01 mylbfgs> Energy and RMS force= -1035.899742 0.2997047682E-01 after 584 steps, step: 0.23441E-01 mylbfgs> Energy and RMS force= -1035.901347 0.3709114411E-01 after 585 steps, step: 0.57773E-01 mylbfgs> Energy and RMS force= -1035.902572 0.3153237800E-01 after 586 steps, step: 0.12288E-01 mylbfgs> Energy and RMS force= -1035.903880 0.2913614924E-01 after 587 steps, step: 0.12380E-01 mylbfgs> Energy and RMS force= -1035.905686 0.3393070415E-01 after 588 steps, step: 0.44260E-01 mylbfgs> Energy and RMS force= -1035.906758 0.4932206913E-01 after 589 steps, step: 0.37862E-01 mylbfgs> Energy and RMS force= -1035.908035 0.2417476413E-01 after 590 steps, step: 0.55184E-02 mylbfgs> Energy and RMS force= -1035.908937 0.2167695877E-01 after 591 steps, step: 0.31994E-01 mylbfgs> Energy and RMS force= -1035.909879 0.2830552818E-01 after 592 steps, step: 0.15317E-01 mylbfgs> Energy and RMS force= -1035.911197 0.3724842308E-01 after 593 steps, step: 0.46106E-01 mylbfgs> Energy and RMS force= -1035.912557 0.2716276732E-01 after 594 steps, step: 0.16199E-01 mylbfgs> Energy and RMS force= -1035.913787 0.2395538776E-01 after 595 steps, step: 0.27630E-01 mylbfgs> Energy and RMS force= -1035.914811 0.3110750183E-01 after 596 steps, step: 0.14868E-01 mylbfgs> Energy and RMS force= -1035.915933 0.2628894867E-01 after 597 steps, step: 0.20631E-01 mylbfgs> Energy and RMS force= -1035.917126 0.2470326438E-01 after 598 steps, step: 0.18788E-01 mylbfgs> Energy and RMS force= -1035.918399 0.3252941824E-01 after 599 steps, step: 0.31813E-01 mylbfgs> Energy and RMS force= -1035.919512 0.3120476740E-01 after 600 steps, step: 0.27673E-01 mylbfgs> Energy and RMS force= -1035.920531 0.2387854571E-01 after 601 steps, step: 0.10883E-01 mylbfgs> Energy and RMS force= -1035.921666 0.2651101673E-01 after 602 steps, step: 0.15388E-01 mylbfgs> Energy and RMS force= -1035.922508 0.3233348216E-01 after 603 steps, step: 0.13283E-01 mylbfgs> Energy and RMS force= -1035.923518 0.2639895670E-01 after 604 steps, step: 0.11804E-01 mylbfgs> Energy and RMS force= -1035.925262 0.2954099827E-01 after 605 steps, step: 0.26577E-01 mylbfgs> Energy and RMS force= -1035.926142 0.4455759625E-01 after 606 steps, step: 0.33286E-01 mylbfgs> Energy and RMS force= -1035.927206 0.2740956450E-01 after 607 steps, step: 0.70906E-02 mylbfgs> Energy and RMS force= -1035.928793 0.2541836129E-01 after 608 steps, step: 0.25873E-01 mylbfgs> Energy and RMS force= -1035.929946 0.3045760320E-01 after 609 steps, step: 0.25153E-01 mylbfgs> Energy and RMS force= -1035.931165 0.6668250509E-01 after 610 steps, step: 0.73486E-01 mylbfgs> Energy and RMS force= -1035.933148 0.2517250079E-01 after 611 steps, step: 0.14056E-01 mylbfgs> Energy and RMS force= -1035.933961 0.2024577621E-01 after 612 steps, step: 0.67576E-02 mylbfgs> Energy and RMS force= -1035.935112 0.2689556311E-01 after 613 steps, step: 0.12362E-01 mylbfgs> Energy and RMS force= -1035.936171 0.4015182735E-01 after 614 steps, step: 0.36917E-01 mylbfgs> Energy and RMS force= -1035.937352 0.2385318100E-01 after 615 steps, step: 0.25848E-01 mylbfgs> Energy and RMS force= -1035.938334 0.1983858474E-01 after 616 steps, step: 0.22445E-01 mylbfgs> Energy and RMS force= -1035.939202 0.2939434901E-01 after 617 steps, step: 0.35198E-01 mylbfgs> Energy and RMS force= -1035.940251 0.2915486169E-01 after 618 steps, step: 0.39028E-01 mylbfgs> Energy and RMS force= -1035.941508 0.2698497077E-01 after 619 steps, step: 0.25953E-01 mylbfgs> Energy and RMS force= -1035.942510 0.3095176221E-01 after 620 steps, step: 0.46526E-01 mylbfgs> Energy and RMS force= -1035.943395 0.2389711505E-01 after 621 steps, step: 0.99566E-02 mylbfgs> Energy and RMS force= -1035.944450 0.2429365651E-01 after 622 steps, step: 0.12457E-01 mylbfgs> Energy and RMS force= -1035.945536 0.3614169053E-01 after 623 steps, step: 0.16651E-01 mylbfgs> Energy and RMS force= -1035.946665 0.2460973457E-01 after 624 steps, step: 0.41487E-01 mylbfgs> Energy and RMS force= -1035.947421 0.1932869699E-01 after 625 steps, step: 0.16209E-01 mylbfgs> Energy and RMS force= -1035.948466 0.2479536878E-01 after 626 steps, step: 0.43919E-01 mylbfgs> Energy and RMS force= -1035.949283 0.3543530196E-01 after 627 steps, step: 0.18921E-01 mylbfgs> Energy and RMS force= -1035.950275 0.2537380267E-01 after 628 steps, step: 0.16066E-01 mylbfgs> Energy and RMS force= -1035.951858 0.2647510465E-01 after 629 steps, step: 0.24804E-01 mylbfgs> Energy and RMS force= -1035.952814 0.3331757033E-01 after 630 steps, step: 0.19180E-01 mylbfgs> Energy and RMS force= -1035.954058 0.2873681761E-01 after 631 steps, step: 0.20497E-01 mylbfgs> Energy and RMS force= -1035.955037 0.6140334878E-01 after 632 steps, step: 0.48000E-01 mylbfgs> Energy and RMS force= -1035.956600 0.2355043171E-01 after 633 steps, step: 0.17337E-01 mylbfgs> Energy and RMS force= -1035.957177 0.2065292193E-01 after 634 steps, step: 0.65584E-02 mylbfgs> Energy and RMS force= -1035.958637 0.2526107236E-01 after 635 steps, step: 0.34998E-01 mylbfgs> Energy and RMS force= -1035.959170 0.6539270839E-01 after 636 steps, step: 0.61729E-01 mylbfgs> Energy and RMS force= -1035.960723 0.2840250594E-01 after 637 steps, step: 0.10028E-01 mylbfgs> Energy and RMS force= -1035.961785 0.2069706480E-01 after 638 steps, step: 0.14161E-01 mylbfgs> Energy and RMS force= -1035.962920 0.3016778583E-01 after 639 steps, step: 0.47609E-01 mylbfgs> Energy and RMS force= -1035.964241 0.4591450717E-01 after 640 steps, step: 0.33470E-01 mylbfgs> Energy and RMS force= -1035.966322 0.3912922065E-01 after 641 steps, step: 0.68842E-01 mylbfgs> Energy and RMS force= -1035.968178 0.2862636780E-01 after 642 steps, step: 0.58629E-01 mylbfgs> Energy and RMS force= -1035.969659 0.3116325520E-01 after 643 steps, step: 0.21041E-01 mylbfgs> Energy and RMS force= -1035.971051 0.3116406930E-01 after 644 steps, step: 0.15487E-01 mylbfgs> Energy and RMS force= -1035.972964 0.4048062371E-01 after 645 steps, step: 0.55097E-01 mylbfgs> Energy and RMS force= -1035.974478 0.3138845624E-01 after 646 steps, step: 0.25372E-01 mylbfgs> Energy and RMS force= -1035.975854 0.3079927325E-01 after 647 steps, step: 0.29372E-01 mylbfgs> Energy and RMS force= -1035.977797 0.3627989077E-01 after 648 steps, step: 0.39489E-01 mylbfgs> Energy and RMS force= -1035.979112 0.5651196417E-01 after 649 steps, step: 0.39319E-01 mylbfgs> Energy and RMS force= -1035.980737 0.2817037740E-01 after 650 steps, step: 0.12388E-01 mylbfgs> Energy and RMS force= -1035.982026 0.2500929719E-01 after 651 steps, step: 0.14916E-01 mylbfgs> Energy and RMS force= -1035.983249 0.2870189487E-01 after 652 steps, step: 0.22543E-01 mylbfgs> Energy and RMS force= -1035.985049 0.5440798853E-01 after 653 steps, step: 0.63497E-01 mylbfgs> Energy and RMS force= -1035.986979 0.2915234780E-01 after 654 steps, step: 0.48769E-01 mylbfgs> Energy and RMS force= -1035.988180 0.2367331727E-01 after 655 steps, step: 0.27398E-01 mylbfgs> Energy and RMS force= -1035.990073 0.3366575128E-01 after 656 steps, step: 0.61838E-01 mylbfgs> Energy and RMS force= -1035.991180 0.5455113871E-01 after 657 steps, step: 0.60758E-01 mylbfgs> Energy and RMS force= -1035.992647 0.3103109577E-01 after 658 steps, step: 0.32438E-01 mylbfgs> Energy and RMS force= -1035.994226 0.2420427783E-01 after 659 steps, step: 0.38788E-01 mylbfgs> Energy and RMS force= -1035.995143 0.2859437994E-01 after 660 steps, step: 0.54771E-01 mylbfgs> Energy and RMS force= -1035.996706 0.5217021537E-01 after 661 steps, step: 0.69250E-01 mylbfgs> Energy and RMS force= -1035.998543 0.3142665374E-01 after 662 steps, step: 0.65697E-01 mylbfgs> Energy and RMS force= -1035.999668 0.2347877120E-01 after 663 steps, step: 0.98517E-02 mylbfgs> Energy and RMS force= -1036.001158 0.2992742093E-01 after 664 steps, step: 0.21132E-01 mylbfgs> Energy and RMS force= -1036.002890 0.4140974059E-01 after 665 steps, step: 0.35116E-01 mylbfgs> Energy and RMS force= -1036.005184 0.3525160601E-01 after 666 steps, step: 0.67791E-01 mylbfgs> Energy and RMS force= -1036.007196 0.3866766914E-01 after 667 steps, step: 0.45198E-01 mylbfgs> Energy and RMS force= -1036.009032 0.3138600004E-01 after 668 steps, step: 0.51435E-01 mylbfgs> Energy and RMS force= -1036.010708 0.3133028635E-01 after 669 steps, step: 0.45279E-01 mylbfgs> Energy and RMS force= -1036.012582 0.4588785249E-01 after 670 steps, step: 0.41467E-01 mylbfgs> Energy and RMS force= -1036.014394 0.3135229379E-01 after 671 steps, step: 0.26162E-01 mylbfgs> Energy and RMS force= -1036.015809 0.2944045651E-01 after 672 steps, step: 0.37552E-01 mylbfgs> Energy and RMS force= -1036.017867 0.3587613590E-01 after 673 steps, step: 0.27885E-01 mylbfgs> Energy and RMS force= -1036.019037 0.6343360962E-01 after 674 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.021004 0.2861356059E-01 after 675 steps, step: 0.17123E-01 mylbfgs> Energy and RMS force= -1036.022341 0.2347685415E-01 after 676 steps, step: 0.23251E-01 mylbfgs> Energy and RMS force= -1036.023492 0.2962815845E-01 after 677 steps, step: 0.64239E-01 mylbfgs> Energy and RMS force= -1036.024965 0.4332856505E-01 after 678 steps, step: 0.63515E-01 mylbfgs> Energy and RMS force= -1036.026509 0.2877410545E-01 after 679 steps, step: 0.69643E-01 mylbfgs> Energy and RMS force= -1036.027486 0.2207135761E-01 after 680 steps, step: 0.11962E-01 mylbfgs> Energy and RMS force= -1036.028593 0.2591423005E-01 after 681 steps, step: 0.12418E-01 mylbfgs> Energy and RMS force= -1036.029579 0.3017428384E-01 after 682 steps, step: 0.23869E-01 mylbfgs> Energy and RMS force= -1036.030720 0.2359504376E-01 after 683 steps, step: 0.45938E-01 mylbfgs> Energy and RMS force= -1036.032106 0.2800509694E-01 after 684 steps, step: 0.53245E-01 mylbfgs> Energy and RMS force= -1036.033050 0.3137366566E-01 after 685 steps, step: 0.46008E-01 mylbfgs> Energy and RMS force= -1036.033918 0.2195794006E-01 after 686 steps, step: 0.19997E-01 mylbfgs> Energy and RMS force= -1036.035067 0.2179990763E-01 after 687 steps, step: 0.13689E-01 mylbfgs> Energy and RMS force= -1036.035797 0.2766588796E-01 after 688 steps, step: 0.46804E-01 mylbfgs> Energy and RMS force= -1036.036730 0.2318690019E-01 after 689 steps, step: 0.17038E-01 mylbfgs> Energy and RMS force= -1036.037949 0.3225760670E-01 after 690 steps, step: 0.58628E-01 mylbfgs> Energy and RMS force= -1036.038845 0.2647129301E-01 after 691 steps, step: 0.90699E-02 mylbfgs> Energy and RMS force= -1036.039731 0.2538898786E-01 after 692 steps, step: 0.26013E-01 mylbfgs> Energy and RMS force= -1036.041518 0.3170360929E-01 after 693 steps, step: 0.39302E-01 mylbfgs> Energy and RMS force= -1036.042167 0.4855514381E-01 after 694 steps, step: 0.91145E-01 mylbfgs> Energy and RMS force= -1036.043290 0.2363381422E-01 after 695 steps, step: 0.23003E-01 mylbfgs> Energy and RMS force= -1036.044220 0.1777716604E-01 after 696 steps, step: 0.92196E-02 mylbfgs> Energy and RMS force= -1036.044963 0.2217880404E-01 after 697 steps, step: 0.24951E-01 mylbfgs> Energy and RMS force= -1036.045889 0.3469644914E-01 after 698 steps, step: 0.39324E-01 mylbfgs> Energy and RMS force= -1036.046967 0.2380990080E-01 after 699 steps, step: 0.48838E-01 mylbfgs> Energy and RMS force= -1036.047794 0.1908411536E-01 after 700 steps, step: 0.12939E-01 mylbfgs> Energy and RMS force= -1036.048646 0.2198394134E-01 after 701 steps, step: 0.17795E-01 mylbfgs> Energy and RMS force= -1036.049643 0.3459117425E-01 after 702 steps, step: 0.29216E-01 mylbfgs> Energy and RMS force= -1036.050930 0.2429880151E-01 after 703 steps, step: 0.23896E-01 mylbfgs> Energy and RMS force= -1036.052060 0.2212494581E-01 after 704 steps, step: 0.17246E-01 mylbfgs> Energy and RMS force= -1036.053080 0.2978233538E-01 after 705 steps, step: 0.25674E-01 mylbfgs> Energy and RMS force= -1036.054081 0.2459090212E-01 after 706 steps, step: 0.14564E-01 mylbfgs> Energy and RMS force= -1036.055256 0.2258268373E-01 after 707 steps, step: 0.21863E-01 mylbfgs> Energy and RMS force= -1036.056492 0.3029231433E-01 after 708 steps, step: 0.28036E-01 mylbfgs> Energy and RMS force= -1036.057564 0.3221096479E-01 after 709 steps, step: 0.27811E-01 mylbfgs> Energy and RMS force= -1036.058541 0.2148536140E-01 after 710 steps, step: 0.10123E-01 mylbfgs> Energy and RMS force= -1036.059478 0.1998631249E-01 after 711 steps, step: 0.11834E-01 mylbfgs> Energy and RMS force= -1036.060236 0.2593620702E-01 after 712 steps, step: 0.20680E-01 mylbfgs> Energy and RMS force= -1036.061269 0.2294276247E-01 after 713 steps, step: 0.28920E-01 mylbfgs> Energy and RMS force= -1036.062137 0.2610814581E-01 after 714 steps, step: 0.46387E-01 mylbfgs> Energy and RMS force= -1036.062858 0.1839068120E-01 after 715 steps, step: 0.29922E-01 mylbfgs> Energy and RMS force= -1036.063394 0.1653980019E-01 after 716 steps, step: 0.11127E-01 mylbfgs> Energy and RMS force= -1036.064093 0.1999359197E-01 after 717 steps, step: 0.28442E-01 mylbfgs> Energy and RMS force= -1036.064739 0.2599027899E-01 after 718 steps, step: 0.28735E-01 mylbfgs> Energy and RMS force= -1036.065392 0.1798234073E-01 after 719 steps, step: 0.11140E-01 mylbfgs> Energy and RMS force= -1036.066122 0.1733510739E-01 after 720 steps, step: 0.27965E-01 mylbfgs> Energy and RMS force= -1036.066819 0.2546567246E-01 after 721 steps, step: 0.15129E-01 mylbfgs> Energy and RMS force= -1036.067658 0.2144670844E-01 after 722 steps, step: 0.49225E-01 mylbfgs> Energy and RMS force= -1036.068374 0.1834147294E-01 after 723 steps, step: 0.16299E-01 mylbfgs> Energy and RMS force= -1036.069094 0.1871702093E-01 after 724 steps, step: 0.36362E-01 mylbfgs> Energy and RMS force= -1036.069682 0.2280556138E-01 after 725 steps, step: 0.12078E-01 mylbfgs> Energy and RMS force= -1036.070338 0.1661544136E-01 after 726 steps, step: 0.30150E-01 mylbfgs> Energy and RMS force= -1036.070916 0.1743725201E-01 after 727 steps, step: 0.16544E-01 mylbfgs> Energy and RMS force= -1036.071393 0.1993737553E-01 after 728 steps, step: 0.17393E-01 mylbfgs> Energy and RMS force= -1036.071906 0.1649128715E-01 after 729 steps, step: 0.83724E-02 mylbfgs> Energy and RMS force= -1036.072540 0.2008346514E-01 after 730 steps, step: 0.17613E-01 mylbfgs> Energy and RMS force= -1036.072963 0.1862292762E-01 after 731 steps, step: 0.12291E-01 mylbfgs> Energy and RMS force= -1036.073335 0.1509493583E-01 after 732 steps, step: 0.12359E-01 mylbfgs> Energy and RMS force= -1036.073990 0.1797455455E-01 after 733 steps, step: 0.17701E-01 mylbfgs> Energy and RMS force= -1036.074395 0.2373887019E-01 after 734 steps, step: 0.35541E-01 mylbfgs> Energy and RMS force= -1036.074889 0.1754394289E-01 after 735 steps, step: 0.12722E-01 mylbfgs> Energy and RMS force= -1036.075717 0.1812949983E-01 after 736 steps, step: 0.14146E-01 mylbfgs> Energy and RMS force= -1036.076139 0.2218498479E-01 after 737 steps, step: 0.20628E-01 mylbfgs> Energy and RMS force= -1036.076632 0.1654800877E-01 after 738 steps, step: 0.19243E-01 mylbfgs> Energy and RMS force= -1036.077257 0.1810451936E-01 after 739 steps, step: 0.21096E-01 mylbfgs> Energy and RMS force= -1036.077619 0.1830281776E-01 after 740 steps, step: 0.25043E-01 mylbfgs> Energy and RMS force= -1036.078006 0.1504068863E-01 after 741 steps, step: 0.58988E-02 mylbfgs> Energy and RMS force= -1036.078647 0.1884212159E-01 after 742 steps, step: 0.14973E-01 mylbfgs> Energy and RMS force= -1036.078926 0.2417647752E-01 after 743 steps, step: 0.96849E-02 mylbfgs> Energy and RMS force= -1036.079236 0.1411675342E-01 after 744 steps, step: 0.37038E-02 mylbfgs> Energy and RMS force= -1036.079683 0.1261888214E-01 after 745 steps, step: 0.11308E-01 mylbfgs> Energy and RMS force= -1036.080031 0.1553309714E-01 after 746 steps, step: 0.14658E-01 mylbfgs> Energy and RMS force= -1036.080539 0.3325811755E-01 after 747 steps, step: 0.21884E-01 mylbfgs> Energy and RMS force= -1036.081174 0.1560754274E-01 after 748 steps, step: 0.29133E-01 mylbfgs> Energy and RMS force= -1036.081507 0.1189155515E-01 after 749 steps, step: 0.45826E-02 mylbfgs> Energy and RMS force= -1036.081977 0.1533142453E-01 after 750 steps, step: 0.11706E-01 mylbfgs> Energy and RMS force= -1036.082310 0.2489701960E-01 after 751 steps, step: 0.17622E-01 mylbfgs> Energy and RMS force= -1036.082744 0.1590746333E-01 after 752 steps, step: 0.15984E-01 mylbfgs> Energy and RMS force= -1036.083311 0.1311405485E-01 after 753 steps, step: 0.31306E-01 mylbfgs> Energy and RMS force= -1036.083663 0.1684659646E-01 after 754 steps, step: 0.24023E-01 mylbfgs> Energy and RMS force= -1036.084177 0.1833387875E-01 after 755 steps, step: 0.35516E-01 mylbfgs> Energy and RMS force= -1036.084625 0.1809419722E-01 after 756 steps, step: 0.22002E-01 mylbfgs> Energy and RMS force= -1036.085032 0.1333717225E-01 after 757 steps, step: 0.90395E-02 mylbfgs> Energy and RMS force= -1036.085428 0.1435594902E-01 after 758 steps, step: 0.69585E-02 mylbfgs> Energy and RMS force= -1036.085812 0.1936781690E-01 after 759 steps, step: 0.15219E-01 mylbfgs> Energy and RMS force= -1036.086240 0.1380713430E-01 after 760 steps, step: 0.19925E-01 mylbfgs> Energy and RMS force= -1036.086652 0.1407854679E-01 after 761 steps, step: 0.28320E-01 mylbfgs> Energy and RMS force= -1036.087007 0.1779170602E-01 after 762 steps, step: 0.27544E-01 mylbfgs> Energy and RMS force= -1036.087364 0.1460112454E-01 after 763 steps, step: 0.17973E-01 mylbfgs> Energy and RMS force= -1036.087762 0.1292027740E-01 after 764 steps, step: 0.22604E-01 mylbfgs> Energy and RMS force= -1036.088079 0.1503596379E-01 after 765 steps, step: 0.85091E-02 mylbfgs> Energy and RMS force= -1036.088420 0.1427184315E-01 after 766 steps, step: 0.93822E-02 mylbfgs> Energy and RMS force= -1036.088777 0.1633858150E-01 after 767 steps, step: 0.15467E-01 mylbfgs> Energy and RMS force= -1036.089072 0.1366153050E-01 after 768 steps, step: 0.81469E-02 mylbfgs> Energy and RMS force= -1036.089341 0.1290206003E-01 after 769 steps, step: 0.71849E-02 mylbfgs> Energy and RMS force= -1036.089758 0.1612688615E-01 after 770 steps, step: 0.15863E-01 mylbfgs> Energy and RMS force= -1036.090021 0.2416565778E-01 after 771 steps, step: 0.19260E-01 mylbfgs> Energy and RMS force= -1036.090336 0.1220367650E-01 after 772 steps, step: 0.27834E-02 mylbfgs> Energy and RMS force= -1036.090615 0.1159560414E-01 after 773 steps, step: 0.13931E-01 mylbfgs> Energy and RMS force= -1036.090843 0.1430190941E-01 after 774 steps, step: 0.82186E-02 mylbfgs> Energy and RMS force= -1036.091239 0.1656668227E-01 after 775 steps, step: 0.31374E-01 mylbfgs> Energy and RMS force= -1036.091553 0.1986682728E-01 after 776 steps, step: 0.30435E-01 mylbfgs> Energy and RMS force= -1036.091857 0.1131583258E-01 after 777 steps, step: 0.63842E-02 mylbfgs> Energy and RMS force= -1036.092087 0.1114922865E-01 after 778 steps, step: 0.52979E-02 mylbfgs> Energy and RMS force= -1036.092350 0.1363563369E-01 after 779 steps, step: 0.62421E-02 mylbfgs> Energy and RMS force= -1036.092573 0.2371568533E-01 after 780 steps, step: 0.24940E-01 mylbfgs> Energy and RMS force= -1036.092876 0.1068049736E-01 after 781 steps, step: 0.41912E-02 mylbfgs> Energy and RMS force= -1036.093065 0.1032898331E-01 after 782 steps, step: 0.45632E-02 mylbfgs> Energy and RMS force= -1036.093289 0.1239520631E-01 after 783 steps, step: 0.16053E-01 mylbfgs> Energy and RMS force= -1036.093627 0.1720645565E-01 after 784 steps, step: 0.13097E-01 mylbfgs> Energy and RMS force= -1036.093904 0.1640998044E-01 after 785 steps, step: 0.38803E-01 mylbfgs> Energy and RMS force= -1036.094137 0.9422721685E-02 after 786 steps, step: 0.56042E-02 mylbfgs> Energy and RMS force= -1036.094340 0.9973765552E-02 after 787 steps, step: 0.12152E-01 mylbfgs> Energy and RMS force= -1036.094542 0.1210593741E-01 after 788 steps, step: 0.63179E-02 mylbfgs> Energy and RMS force= -1036.094772 0.2010167852E-01 after 789 steps, step: 0.16040E-01 mylbfgs> Energy and RMS force= -1036.095025 0.9706700100E-02 after 790 steps, step: 0.83659E-02 mylbfgs> Energy and RMS force= -1036.095154 0.8875071439E-02 after 791 steps, step: 0.78054E-02 mylbfgs> Energy and RMS force= -1036.095346 0.1043035820E-01 after 792 steps, step: 0.14594E-01 mylbfgs> Energy and RMS force= -1036.095450 0.2225856345E-01 after 793 steps, step: 0.11837E-01 mylbfgs> Energy and RMS force= -1036.095664 0.8526324077E-02 after 794 steps, step: 0.23435E-02 mylbfgs> Energy and RMS force= -1036.095768 0.6877185373E-02 after 795 steps, step: 0.32193E-02 mylbfgs> Energy and RMS force= -1036.095888 0.9340751059E-02 after 796 steps, step: 0.67181E-02 mylbfgs> Energy and RMS force= -1036.096077 0.1203368263E-01 after 797 steps, step: 0.10681E-01 mylbfgs> Energy and RMS force= -1036.096247 0.1429563296E-01 after 798 steps, step: 0.95507E-02 mylbfgs> Energy and RMS force= -1036.096418 0.7898406066E-02 after 799 steps, step: 0.85259E-02 mylbfgs> Energy and RMS force= -1036.096562 0.8447136869E-02 after 800 steps, step: 0.10714E-01 mylbfgs> Energy and RMS force= -1036.096712 0.1005823104E-01 after 801 steps, step: 0.10717E-01 mylbfgs> Energy and RMS force= -1036.096839 0.2014381681E-01 after 802 steps, step: 0.19028E-01 mylbfgs> Energy and RMS force= -1036.097052 0.7981098297E-02 after 803 steps, step: 0.35643E-02 mylbfgs> Energy and RMS force= -1036.097155 0.7348624670E-02 after 804 steps, step: 0.27519E-02 mylbfgs> Energy and RMS force= -1036.097284 0.8650408791E-02 after 805 steps, step: 0.58840E-02 mylbfgs> Energy and RMS force= -1036.097453 0.1489233333E-01 after 806 steps, step: 0.16358E-01 mylbfgs> Energy and RMS force= -1036.097630 0.8666498685E-02 after 807 steps, step: 0.76374E-02 mylbfgs> Energy and RMS force= -1036.097742 0.6559396345E-02 after 808 steps, step: 0.27928E-02 mylbfgs> Energy and RMS force= -1036.097869 0.8667795485E-02 after 809 steps, step: 0.10925E-01 mylbfgs> Energy and RMS force= -1036.097981 0.1203506037E-01 after 810 steps, step: 0.64043E-02 mylbfgs> Energy and RMS force= -1036.098128 0.8602082285E-02 after 811 steps, step: 0.55481E-02 mylbfgs> Energy and RMS force= -1036.098281 0.8692356226E-02 after 812 steps, step: 0.91823E-02 mylbfgs> Energy and RMS force= -1036.098386 0.9700058686E-02 after 813 steps, step: 0.55448E-02 mylbfgs> Energy and RMS force= -1036.098504 0.8802794814E-02 after 814 steps, step: 0.38874E-02 mylbfgs> Energy and RMS force= -1036.098691 0.1349711670E-01 after 815 steps, step: 0.11712E-01 mylbfgs> Energy and RMS force= -1036.098837 0.1100770237E-01 after 816 steps, step: 0.60170E-02 mylbfgs> Energy and RMS force= -1036.098943 0.8554198323E-02 after 817 steps, step: 0.22279E-02 mylbfgs> Energy and RMS force= -1036.099162 0.8445345159E-02 after 818 steps, step: 0.79100E-02 mylbfgs> Energy and RMS force= -1036.099308 0.1447150701E-01 after 819 steps, step: 0.93886E-02 mylbfgs> Energy and RMS force= -1036.099493 0.1057617158E-01 after 820 steps, step: 0.84187E-02 mylbfgs> Energy and RMS force= -1036.099737 0.9558172979E-02 after 821 steps, step: 0.14523E-01 mylbfgs> Energy and RMS force= -1036.099856 0.1362310101E-01 after 822 steps, step: 0.87607E-02 mylbfgs> Energy and RMS force= -1036.099982 0.8829358927E-02 after 823 steps, step: 0.56032E-02 mylbfgs> Energy and RMS force= -1036.100152 0.7688526985E-02 after 824 steps, step: 0.78565E-02 mylbfgs> Energy and RMS force= -1036.100277 0.8899177083E-02 after 825 steps, step: 0.76637E-02 mylbfgs> Energy and RMS force= -1036.100419 0.1676875480E-01 after 826 steps, step: 0.16397E-01 mylbfgs> Energy and RMS force= -1036.100595 0.7874801647E-02 after 827 steps, step: 0.52694E-02 mylbfgs> Energy and RMS force= -1036.100690 0.7310609380E-02 after 828 steps, step: 0.29635E-02 mylbfgs> Energy and RMS force= -1036.100844 0.8933516952E-02 after 829 steps, step: 0.74669E-02 mylbfgs> Energy and RMS force= -1036.100959 0.1846504751E-01 after 830 steps, step: 0.13217E-01 mylbfgs> Energy and RMS force= -1036.101141 0.8805532602E-02 after 831 steps, step: 0.10141E-01 mylbfgs> Energy and RMS force= -1036.101275 0.6939079759E-02 after 832 steps, step: 0.11094E-01 mylbfgs> Energy and RMS force= -1036.101392 0.8237767743E-02 after 833 steps, step: 0.12450E-01 mylbfgs> Energy and RMS force= -1036.101561 0.1353389105E-01 after 834 steps, step: 0.18794E-01 mylbfgs> Energy and RMS force= -1036.101745 0.9864206020E-02 after 835 steps, step: 0.22973E-01 mylbfgs> Energy and RMS force= -1036.101883 0.7230759271E-02 after 836 steps, step: 0.60433E-02 mylbfgs> Energy and RMS force= -1036.102045 0.9626078155E-02 after 837 steps, step: 0.83321E-02 mylbfgs> Energy and RMS force= -1036.102157 0.1191110716E-01 after 838 steps, step: 0.13405E-01 mylbfgs> Energy and RMS force= -1036.102290 0.8894707390E-02 after 839 steps, step: 0.11584E-01 mylbfgs> Energy and RMS force= -1036.102491 0.8795754635E-02 after 840 steps, step: 0.26735E-01 mylbfgs> Energy and RMS force= -1036.102589 0.1239449757E-01 after 841 steps, step: 0.14101E-01 mylbfgs> Energy and RMS force= -1036.102704 0.9243471115E-02 after 842 steps, step: 0.48816E-02 mylbfgs> Energy and RMS force= -1036.102932 0.7839317417E-02 after 843 steps, step: 0.11567E-01 mylbfgs> Energy and RMS force= -1036.103046 0.1146459826E-01 after 844 steps, step: 0.89038E-02 mylbfgs> Energy and RMS force= -1036.103205 0.9227636869E-02 after 845 steps, step: 0.76177E-02 mylbfgs> Energy and RMS force= -1036.103395 0.1387630028E-01 after 846 steps, step: 0.19333E-01 mylbfgs> Energy and RMS force= -1036.103555 0.9914692721E-02 after 847 steps, step: 0.83980E-02 mylbfgs> Energy and RMS force= -1036.103662 0.8218759210E-02 after 848 steps, step: 0.18212E-02 mylbfgs> Energy and RMS force= -1036.103876 0.9748419125E-02 after 849 steps, step: 0.96756E-02 mylbfgs> Energy and RMS force= -1036.103953 0.1801295924E-01 after 850 steps, step: 0.16890E-01 mylbfgs> Energy and RMS force= -1036.104095 0.8702426456E-02 after 851 steps, step: 0.58661E-02 mylbfgs> Energy and RMS force= -1036.104210 0.6225163242E-02 after 852 steps, step: 0.65506E-02 mylbfgs> Energy and RMS force= -1036.104308 0.7336159487E-02 after 853 steps, step: 0.64042E-02 mylbfgs> Energy and RMS force= -1036.104462 0.1050724364E-01 after 854 steps, step: 0.15614E-01 mylbfgs> Energy and RMS force= -1036.104552 0.1386886400E-01 after 855 steps, step: 0.13553E-01 mylbfgs> Energy and RMS force= -1036.104669 0.5637796539E-02 after 856 steps, step: 0.22021E-02 mylbfgs> Energy and RMS force= -1036.104732 0.5779529810E-02 after 857 steps, step: 0.22534E-02 mylbfgs> Energy and RMS force= -1036.104826 0.7332922559E-02 after 858 steps, step: 0.32024E-02 mylbfgs> Energy and RMS force= -1036.104936 0.1503544746E-01 after 859 steps, step: 0.10219E-01 mylbfgs> Energy and RMS force= -1036.105068 0.6789182626E-02 after 860 steps, step: 0.77607E-02 mylbfgs> Energy and RMS force= -1036.105137 0.5194582880E-02 after 861 steps, step: 0.43834E-02 mylbfgs> Energy and RMS force= -1036.105221 0.6422691262E-02 after 862 steps, step: 0.64401E-02 mylbfgs> Energy and RMS force= -1036.105289 0.1147501204E-01 after 863 steps, step: 0.68969E-02 mylbfgs> Energy and RMS force= -1036.105378 0.6813893861E-02 after 864 steps, step: 0.32197E-02 mylbfgs> Energy and RMS force= -1036.105479 0.5578060921E-02 after 865 steps, step: 0.38745E-02 mylbfgs> Energy and RMS force= -1036.105553 0.6886990028E-02 after 866 steps, step: 0.41423E-02 mylbfgs> Energy and RMS force= -1036.105655 0.1375422879E-01 after 867 steps, step: 0.11178E-01 mylbfgs> Energy and RMS force= -1036.105788 0.7450806869E-02 after 868 steps, step: 0.66239E-02 mylbfgs> Energy and RMS force= -1036.105890 0.6798545276E-02 after 869 steps, step: 0.55116E-02 mylbfgs> Energy and RMS force= -1036.106020 0.8657212393E-02 after 870 steps, step: 0.85157E-02 mylbfgs> Energy and RMS force= -1036.106150 0.1530243577E-01 after 871 steps, step: 0.12605E-01 mylbfgs> Energy and RMS force= -1036.106315 0.8820340276E-02 after 872 steps, step: 0.67978E-02 mylbfgs> Energy and RMS force= -1036.106460 0.6505001386E-02 after 873 steps, step: 0.58827E-02 mylbfgs> Energy and RMS force= -1036.106558 0.7981358459E-02 after 874 steps, step: 0.48867E-02 mylbfgs> Energy and RMS force= -1036.106655 0.1013628734E-01 after 875 steps, step: 0.80958E-02 mylbfgs> Energy and RMS force= -1036.106750 0.6327861430E-02 after 876 steps, step: 0.38025E-02 mylbfgs> Energy and RMS force= -1036.106845 0.6161375278E-02 after 877 steps, step: 0.54808E-02 mylbfgs> Energy and RMS force= -1036.106922 0.7826181451E-02 after 878 steps, step: 0.52327E-02 mylbfgs> Energy and RMS force= -1036.107050 0.8281935816E-02 after 879 steps, step: 0.10086E-01 mylbfgs> Energy and RMS force= -1036.107180 0.9403523691E-02 after 880 steps, step: 0.96607E-02 mylbfgs> Energy and RMS force= -1036.107311 0.7631341001E-02 after 881 steps, step: 0.74044E-02 mylbfgs> Energy and RMS force= -1036.107423 0.7666064696E-02 after 882 steps, step: 0.54658E-02 mylbfgs> Energy and RMS force= -1036.107535 0.7880570783E-02 after 883 steps, step: 0.56869E-02 mylbfgs> Energy and RMS force= -1036.107653 0.7942519267E-02 after 884 steps, step: 0.77510E-02 mylbfgs> Energy and RMS force= -1036.107753 0.7528462481E-02 after 885 steps, step: 0.93699E-02 mylbfgs> Energy and RMS force= -1036.107837 0.6441656307E-02 after 886 steps, step: 0.53366E-02 mylbfgs> Energy and RMS force= -1036.107940 0.7058484140E-02 after 887 steps, step: 0.64574E-02 mylbfgs> Energy and RMS force= -1036.108037 0.9675041847E-02 after 888 steps, step: 0.77263E-02 mylbfgs> Energy and RMS force= -1036.108132 0.6637652404E-02 after 889 steps, step: 0.37655E-02 mylbfgs> Energy and RMS force= -1036.108233 0.6263266790E-02 after 890 steps, step: 0.47943E-02 mylbfgs> Energy and RMS force= -1036.108324 0.8246117982E-02 after 891 steps, step: 0.61985E-02 mylbfgs> Energy and RMS force= -1036.108436 0.7399708025E-02 after 892 steps, step: 0.95068E-02 mylbfgs> Energy and RMS force= -1036.108536 0.7182580874E-02 after 893 steps, step: 0.80588E-02 mylbfgs> Energy and RMS force= -1036.108639 0.7258347074E-02 after 894 steps, step: 0.80574E-02 mylbfgs> Energy and RMS force= -1036.108734 0.7404403508E-02 after 895 steps, step: 0.57986E-02 mylbfgs> Energy and RMS force= -1036.108843 0.6836150843E-02 after 896 steps, step: 0.74884E-02 mylbfgs> Energy and RMS force= -1036.108949 0.9251071396E-02 after 897 steps, step: 0.10818E-01 mylbfgs> Energy and RMS force= -1036.109043 0.7014502674E-02 after 898 steps, step: 0.63781E-02 mylbfgs> Energy and RMS force= -1036.109126 0.6008619469E-02 after 899 steps, step: 0.54479E-02 mylbfgs> Energy and RMS force= -1036.109228 0.8191825746E-02 after 900 steps, step: 0.95604E-02 mylbfgs> Energy and RMS force= -1036.109306 0.9228446976E-02 after 901 steps, step: 0.84229E-02 mylbfgs> Energy and RMS force= -1036.109381 0.6183458458E-02 after 902 steps, step: 0.22403E-02 mylbfgs> Energy and RMS force= -1036.109490 0.6026557651E-02 after 903 steps, step: 0.46781E-02 mylbfgs> Energy and RMS force= -1036.109569 0.8039323411E-02 after 904 steps, step: 0.51537E-02 mylbfgs> Energy and RMS force= -1036.109698 0.7371336078E-02 after 905 steps, step: 0.10364E-01 mylbfgs> Energy and RMS force= -1036.109807 0.1098505075E-01 after 906 steps, step: 0.10954E-01 mylbfgs> Energy and RMS force= -1036.109923 0.6709804713E-02 after 907 steps, step: 0.66756E-02 mylbfgs> Energy and RMS force= -1036.110026 0.6534260895E-02 after 908 steps, step: 0.51594E-02 mylbfgs> Energy and RMS force= -1036.110129 0.8525488542E-02 after 909 steps, step: 0.66239E-02 mylbfgs> Energy and RMS force= -1036.110240 0.8591031800E-02 after 910 steps, step: 0.95928E-02 mylbfgs> Energy and RMS force= -1036.110334 0.6354767374E-02 after 911 steps, step: 0.57082E-02 mylbfgs> Energy and RMS force= -1036.110431 0.6717601267E-02 after 912 steps, step: 0.69684E-02 mylbfgs> Energy and RMS force= -1036.110512 0.8340791679E-02 after 913 steps, step: 0.62059E-02 mylbfgs> Energy and RMS force= -1036.110616 0.6644921825E-02 after 914 steps, step: 0.82576E-02 mylbfgs> Energy and RMS force= -1036.110727 0.8683679810E-02 after 915 steps, step: 0.10987E-01 mylbfgs> Energy and RMS force= -1036.110822 0.7762095845E-02 after 916 steps, step: 0.79619E-02 mylbfgs> Energy and RMS force= -1036.110915 0.6846758959E-02 after 917 steps, step: 0.64860E-02 mylbfgs> Energy and RMS force= -1036.111039 0.9700980327E-02 after 918 steps, step: 0.15661E-01 mylbfgs> Energy and RMS force= -1036.111138 0.8696004980E-02 after 919 steps, step: 0.94856E-02 mylbfgs> Energy and RMS force= -1036.111221 0.7018804671E-02 after 920 steps, step: 0.44457E-02 mylbfgs> Energy and RMS force= -1036.111367 0.7208364300E-02 after 921 steps, step: 0.13804E-01 mylbfgs> Energy and RMS force= -1036.111423 0.1322955256E-01 after 922 steps, step: 0.10671E-01 mylbfgs> Energy and RMS force= -1036.111507 0.6886933377E-02 after 923 steps, step: 0.23751E-02 mylbfgs> Energy and RMS force= -1036.111594 0.5376666426E-02 after 924 steps, step: 0.56211E-02 mylbfgs> Energy and RMS force= -1036.111660 0.6398906689E-02 after 925 steps, step: 0.55740E-02 mylbfgs> Energy and RMS force= -1036.111801 0.7874359450E-02 after 926 steps, step: 0.11752E-01 energy increase: -1036.11180110930 to -1036.11166212951 decreasing step to 0.21571845E-02 mylbfgs> Energy and RMS force= -1036.111832 0.6924102095E-02 after 927 steps, step: 0.21572E-02 mylbfgs> Energy and RMS force= -1036.111956 0.5423997389E-02 after 928 steps, step: 0.12451E-01 mylbfgs> Energy and RMS force= -1036.112051 0.6186896321E-02 after 929 steps, step: 0.75569E-02 mylbfgs> Energy and RMS force= -1036.112159 0.1059000760E-01 after 930 steps, step: 0.16863E-01 mylbfgs> Energy and RMS force= -1036.112248 0.6501801047E-02 after 931 steps, step: 0.21891E-02 mylbfgs> Energy and RMS force= -1036.112300 0.5476984048E-02 after 932 steps, step: 0.14926E-02 mylbfgs> Energy and RMS force= -1036.112390 0.6339988023E-02 after 933 steps, step: 0.46096E-02 mylbfgs> Energy and RMS force= -1036.112464 0.1161367383E-01 after 934 steps, step: 0.11358E-01 mylbfgs> Energy and RMS force= -1036.112553 0.6731900087E-02 after 935 steps, step: 0.69245E-02 mylbfgs> Energy and RMS force= -1036.112636 0.5423701293E-02 after 936 steps, step: 0.91113E-02 mylbfgs> Energy and RMS force= -1036.112711 0.6624333583E-02 after 937 steps, step: 0.80536E-02 mylbfgs> Energy and RMS force= -1036.112809 0.1173369822E-01 after 938 steps, step: 0.14083E-01 mylbfgs> Energy and RMS force= -1036.112911 0.6904400720E-02 after 939 steps, step: 0.66833E-02 mylbfgs> Energy and RMS force= -1036.112975 0.5295647682E-02 after 940 steps, step: 0.16231E-02 mylbfgs> Energy and RMS force= -1036.113058 0.6647143883E-02 after 941 steps, step: 0.30782E-02 mylbfgs> Energy and RMS force= -1036.113141 0.9417127396E-02 after 942 steps, step: 0.75254E-02 mylbfgs> Energy and RMS force= -1036.113246 0.7568212570E-02 after 943 steps, step: 0.10277E-01 mylbfgs> Energy and RMS force= -1036.113356 0.8365894969E-02 after 944 steps, step: 0.15419E-01 mylbfgs> Energy and RMS force= -1036.113438 0.6968495758E-02 after 945 steps, step: 0.93221E-02 mylbfgs> Energy and RMS force= -1036.113506 0.6579861730E-02 after 946 steps, step: 0.30275E-02 mylbfgs> Energy and RMS force= -1036.113640 0.8585139230E-02 after 947 steps, step: 0.80688E-02 mylbfgs> Energy and RMS force= -1036.113699 0.1299275364E-01 after 948 steps, step: 0.95355E-02 mylbfgs> Energy and RMS force= -1036.113783 0.6419301825E-02 after 949 steps, step: 0.13420E-02 mylbfgs> Energy and RMS force= -1036.113859 0.5063369364E-02 after 950 steps, step: 0.45382E-02 mylbfgs> Energy and RMS force= -1036.113932 0.6357716904E-02 after 951 steps, step: 0.71918E-02 mylbfgs> Energy and RMS force= -1036.114052 0.9411433312E-02 after 952 steps, step: 0.11674E-01 mylbfgs> Energy and RMS force= -1036.114160 0.1013185715E-01 after 953 steps, step: 0.19194E-01 mylbfgs> Energy and RMS force= -1036.114263 0.5693280414E-02 after 954 steps, step: 0.17185E-02 mylbfgs> Energy and RMS force= -1036.114365 0.6992306632E-02 after 955 steps, step: 0.28001E-02 mylbfgs> Energy and RMS force= -1036.114453 0.7858101302E-02 after 956 steps, step: 0.57538E-02 mylbfgs> Energy and RMS force= -1036.114527 0.1485282277E-01 after 957 steps, step: 0.16654E-01 mylbfgs> Energy and RMS force= -1036.114652 0.5503201491E-02 after 958 steps, step: 0.41613E-02 mylbfgs> Energy and RMS force= -1036.114707 0.5608253136E-02 after 959 steps, step: 0.36197E-02 mylbfgs> Energy and RMS force= -1036.114798 0.7229989605E-02 after 960 steps, step: 0.82145E-02 mylbfgs> Energy and RMS force= -1036.114895 0.1431428961E-01 after 961 steps, step: 0.14010E-01 mylbfgs> Energy and RMS force= -1036.115023 0.7030427085E-02 after 962 steps, step: 0.85097E-02 mylbfgs> Energy and RMS force= -1036.115110 0.5209271562E-02 after 963 steps, step: 0.51155E-02 mylbfgs> Energy and RMS force= -1036.115188 0.6590608563E-02 after 964 steps, step: 0.57318E-02 mylbfgs> Energy and RMS force= -1036.115264 0.1097154829E-01 after 965 steps, step: 0.99105E-02 mylbfgs> Energy and RMS force= -1036.115357 0.6253083441E-02 after 966 steps, step: 0.63238E-02 mylbfgs> Energy and RMS force= -1036.115443 0.5317732298E-02 after 967 steps, step: 0.66902E-02 mylbfgs> Energy and RMS force= -1036.115520 0.7215768286E-02 after 968 steps, step: 0.72356E-02 mylbfgs> Energy and RMS force= -1036.115614 0.1042967123E-01 after 969 steps, step: 0.12265E-01 mylbfgs> Energy and RMS force= -1036.115720 0.6992507204E-02 after 970 steps, step: 0.71838E-02 mylbfgs> Energy and RMS force= -1036.115837 0.6531395990E-02 after 971 steps, step: 0.78496E-02 mylbfgs> Energy and RMS force= -1036.115942 0.8913808253E-02 after 972 steps, step: 0.82916E-02 mylbfgs> Energy and RMS force= -1036.116073 0.1001401466E-01 after 973 steps, step: 0.12809E-01 mylbfgs> Energy and RMS force= -1036.116207 0.8043821695E-02 after 974 steps, step: 0.11338E-01 mylbfgs> Energy and RMS force= -1036.116338 0.6972292730E-02 after 975 steps, step: 0.10770E-01 mylbfgs> Energy and RMS force= -1036.116450 0.8668256257E-02 after 976 steps, step: 0.86332E-02 mylbfgs> Energy and RMS force= -1036.116588 0.9313572178E-02 after 977 steps, step: 0.11893E-01 mylbfgs> Energy and RMS force= -1036.116740 0.8288412357E-02 after 978 steps, step: 0.12760E-01 mylbfgs> Energy and RMS force= -1036.116866 0.8481095542E-02 after 979 steps, step: 0.11477E-01 mylbfgs> Energy and RMS force= -1036.116964 0.7460925779E-02 after 980 steps, step: 0.73258E-02 mylbfgs> Energy and RMS force= -1036.117056 0.6693097624E-02 after 981 steps, step: 0.58895E-02 mylbfgs> Energy and RMS force= -1036.117198 0.9354088602E-02 after 982 steps, step: 0.14409E-01 mylbfgs> Energy and RMS force= -1036.117316 0.1025816367E-01 after 983 steps, step: 0.13685E-01 mylbfgs> Energy and RMS force= -1036.117424 0.7540096787E-02 after 984 steps, step: 0.64462E-02 mylbfgs> Energy and RMS force= -1036.117581 0.6822707413E-02 after 985 steps, step: 0.12627E-01 mylbfgs> Energy and RMS force= -1036.117694 0.1049429069E-01 after 986 steps, step: 0.11010E-01 mylbfgs> Energy and RMS force= -1036.117843 0.8303227191E-02 after 987 steps, step: 0.12436E-01 mylbfgs> Energy and RMS force= -1036.118007 0.9521514410E-02 after 988 steps, step: 0.16418E-01 mylbfgs> Energy and RMS force= -1036.118131 0.9301147457E-02 after 989 steps, step: 0.11062E-01 mylbfgs> Energy and RMS force= -1036.118238 0.7360435725E-02 after 990 steps, step: 0.58593E-02 mylbfgs> Energy and RMS force= -1036.118405 0.8074816981E-02 after 991 steps, step: 0.14756E-01 mylbfgs> Energy and RMS force= -1036.118528 0.1153121314E-01 after 992 steps, step: 0.13028E-01 mylbfgs> Energy and RMS force= -1036.118674 0.8742076643E-02 after 993 steps, step: 0.12629E-01 mylbfgs> Energy and RMS force= -1036.118866 0.9211819783E-02 after 994 steps, step: 0.22399E-01 mylbfgs> Energy and RMS force= -1036.118989 0.1010569992E-01 after 995 steps, step: 0.12083E-01 mylbfgs> Energy and RMS force= -1036.119110 0.8210572304E-02 after 996 steps, step: 0.64047E-02 mylbfgs> Energy and RMS force= -1036.119298 0.1009118453E-01 after 997 steps, step: 0.19318E-01 mylbfgs> Energy and RMS force= -1036.119391 0.1128174037E-01 after 998 steps, step: 0.12145E-01 mylbfgs> Energy and RMS force= -1036.119474 0.7061198478E-02 after 999 steps, step: 0.19207E-02 mylbfgs> Energy and RMS force= -1036.119597 0.5507399982E-02 after 1000 steps, step: 0.10986E-01 mylbfgs> Energy and RMS force= -1036.119673 0.6616213543E-02 after 1001 steps, step: 0.69130E-02 mylbfgs> Energy and RMS force= -1036.119785 0.1323879730E-01 after 1002 steps, step: 0.20699E-01 mylbfgs> Energy and RMS force= -1036.119918 0.6893084362E-02 after 1003 steps, step: 0.81007E-02 mylbfgs> Energy and RMS force= -1036.120000 0.6602305595E-02 after 1004 steps, step: 0.75549E-02 mylbfgs> Energy and RMS force= -1036.120127 0.7518909335E-02 after 1005 steps, step: 0.12094E-01 mylbfgs> Energy and RMS force= -1036.120218 0.1520221061E-01 after 1006 steps, step: 0.20077E-01 mylbfgs> Energy and RMS force= -1036.120349 0.6744932335E-02 after 1007 steps, step: 0.74210E-02 mylbfgs> Energy and RMS force= -1036.120434 0.5680577273E-02 after 1008 steps, step: 0.16413E-01 mylbfgs> Energy and RMS force= -1036.120516 0.6960419733E-02 after 1009 steps, step: 0.75963E-02 mylbfgs> Energy and RMS force= -1036.120579 0.1606390537E-01 after 1010 steps, step: 0.16126E-01 mylbfgs> Energy and RMS force= -1036.120696 0.6021565213E-02 after 1011 steps, step: 0.72091E-02 mylbfgs> Energy and RMS force= -1036.120752 0.5498779593E-02 after 1012 steps, step: 0.48022E-02 mylbfgs> Energy and RMS force= -1036.120825 0.6268167662E-02 after 1013 steps, step: 0.55238E-02 mylbfgs> Energy and RMS force= -1036.120924 0.1076487030E-01 after 1014 steps, step: 0.11958E-01 mylbfgs> Energy and RMS force= -1036.121032 0.7721161219E-02 after 1015 steps, step: 0.14893E-01 mylbfgs> Energy and RMS force= -1036.121104 0.6778958868E-02 after 1016 steps, step: 0.10875E-01 mylbfgs> Energy and RMS force= -1036.121169 0.5976513616E-02 after 1017 steps, step: 0.79405E-02 mylbfgs> Energy and RMS force= -1036.121235 0.7282641618E-02 after 1018 steps, step: 0.50884E-02 mylbfgs> Energy and RMS force= -1036.121292 0.1592269564E-01 after 1019 steps, step: 0.11902E-01 mylbfgs> Energy and RMS force= -1036.121372 0.5605450453E-02 after 1020 steps, step: 0.14115E-02 mylbfgs> Energy and RMS force= -1036.121401 0.5788590062E-02 after 1021 steps, step: 0.13552E-02 mylbfgs> Energy and RMS force= -1036.121472 0.6648156167E-02 after 1022 steps, step: 0.45000E-02 mylbfgs> Energy and RMS force= -1036.121562 0.1676287182E-01 after 1023 steps, step: 0.14062E-01 mylbfgs> Energy and RMS force= -1036.121668 0.8389809010E-02 after 1024 steps, step: 0.10780E-01 mylbfgs> Energy and RMS force= -1036.121723 0.5763188705E-02 after 1025 steps, step: 0.52232E-02 mylbfgs> Energy and RMS force= -1036.121787 0.7450356326E-02 after 1026 steps, step: 0.96050E-02 mylbfgs> Energy and RMS force= -1036.121846 0.1025041992E-01 after 1027 steps, step: 0.90609E-02 mylbfgs> Energy and RMS force= -1036.121922 0.8565989636E-02 after 1028 steps, step: 0.63811E-02 mylbfgs> Energy and RMS force= -1036.122053 0.1309418628E-01 after 1029 steps, step: 0.17927E-01 mylbfgs> Energy and RMS force= -1036.122124 0.1158557594E-01 after 1030 steps, step: 0.90586E-02 mylbfgs> Energy and RMS force= -1036.122181 0.6322961583E-02 after 1031 steps, step: 0.33385E-02 mylbfgs> Energy and RMS force= -1036.122252 0.5102388334E-02 after 1032 steps, step: 0.20726E-02 mylbfgs> Energy and RMS force= -1036.122324 0.6710965332E-02 after 1033 steps, step: 0.70350E-02 mylbfgs> Energy and RMS force= -1036.122455 0.7880800090E-02 after 1034 steps, step: 0.13705E-01 energy increase: -1036.12245498543 to -1036.12200288696 decreasing step to 0.30505397E-02 mylbfgs> Energy and RMS force= -1036.122483 0.8087360132E-02 after 1035 steps, step: 0.30505E-02 mylbfgs> Energy and RMS force= -1036.122606 0.6922087849E-02 after 1036 steps, step: 0.19970E-01 mylbfgs> Energy and RMS force= -1036.122741 0.5592377636E-02 after 1037 steps, step: 0.16893E-01 mylbfgs> Energy and RMS force= -1036.122874 0.9091471064E-02 after 1038 steps, step: 0.16213E-01 mylbfgs> Energy and RMS force= -1036.122932 0.1357156657E-01 after 1039 steps, step: 0.92666E-02 mylbfgs> Energy and RMS force= -1036.123006 0.5904728950E-02 after 1040 steps, step: 0.49127E-02 mylbfgs> Energy and RMS force= -1036.123059 0.5433175239E-02 after 1041 steps, step: 0.20135E-02 mylbfgs> Energy and RMS force= -1036.123138 0.7320346927E-02 after 1042 steps, step: 0.66896E-02 mylbfgs> Energy and RMS force= -1036.123240 0.7599641258E-02 after 1043 steps, step: 0.12826E-01 mylbfgs> Energy and RMS force= -1036.123332 0.9099137475E-02 after 1044 steps, step: 0.25324E-01 mylbfgs> Energy and RMS force= -1036.123416 0.5745501381E-02 after 1045 steps, step: 0.54781E-02 mylbfgs> Energy and RMS force= -1036.123487 0.7692609160E-02 after 1046 steps, step: 0.55817E-02 mylbfgs> Energy and RMS force= -1036.123575 0.8083761509E-02 after 1047 steps, step: 0.40567E-02 mylbfgs> Energy and RMS force= -1036.123540 0.2732869609E-01 after 1048 steps, step: 0.18795E-01 mylbfgs> Energy and RMS force= -1036.123734 0.6595143219E-02 after 1049 steps, step: 0.44196E-02 mylbfgs> Energy and RMS force= -1036.123776 0.4602328141E-02 after 1050 steps, step: 0.22876E-02 mylbfgs> Energy and RMS force= -1036.123844 0.6278324943E-02 after 1051 steps, step: 0.91986E-02 mylbfgs> Energy and RMS force= -1036.123915 0.8916777082E-02 after 1052 steps, step: 0.56667E-02 mylbfgs> Energy and RMS force= -1036.124008 0.6846981612E-02 after 1053 steps, step: 0.13321E-01 mylbfgs> Energy and RMS force= -1036.124074 0.7482820383E-02 after 1054 steps, step: 0.14999E-01 mylbfgs> Energy and RMS force= -1036.124134 0.6679910710E-02 after 1055 steps, step: 0.31650E-02 mylbfgs> Energy and RMS force= -1036.124179 0.5779296827E-02 after 1056 steps, step: 0.21495E-02 mylbfgs> Energy and RMS force= -1036.124242 0.5375455380E-02 after 1057 steps, step: 0.11811E-01 mylbfgs> Energy and RMS force= -1036.124297 0.6562995450E-02 after 1058 steps, step: 0.80803E-02 mylbfgs> Energy and RMS force= -1036.124349 0.6828533221E-02 after 1059 steps, step: 0.73929E-02 mylbfgs> Energy and RMS force= -1036.124399 0.5834214426E-02 after 1060 steps, step: 0.10510E-01 mylbfgs> Energy and RMS force= -1036.124457 0.5762514014E-02 after 1061 steps, step: 0.80449E-02 mylbfgs> Energy and RMS force= -1036.124525 0.7892511648E-02 after 1062 steps, step: 0.63068E-02 mylbfgs> Energy and RMS force= -1036.124591 0.8346776101E-02 after 1063 steps, step: 0.51443E-02 mylbfgs> Energy and RMS force= -1036.124658 0.6222392559E-02 after 1064 steps, step: 0.68262E-02 mylbfgs> Energy and RMS force= -1036.124729 0.7290757274E-02 after 1065 steps, step: 0.87492E-02 mylbfgs> Energy and RMS force= -1036.124782 0.1040152753E-01 after 1066 steps, step: 0.10024E-01 mylbfgs> Energy and RMS force= -1036.124841 0.6685453800E-02 after 1067 steps, step: 0.90513E-02 mylbfgs> Energy and RMS force= -1036.124919 0.5719680266E-02 after 1068 steps, step: 0.14588E-01 mylbfgs> Energy and RMS force= -1036.124971 0.7196396115E-02 after 1069 steps, step: 0.92177E-02 mylbfgs> Energy and RMS force= -1036.125028 0.1118317479E-01 after 1070 steps, step: 0.18591E-01 mylbfgs> Energy and RMS force= -1036.125089 0.5823669517E-02 after 1071 steps, step: 0.32962E-02 mylbfgs> Energy and RMS force= -1036.125133 0.5926106562E-02 after 1072 steps, step: 0.24867E-02 mylbfgs> Energy and RMS force= -1036.125189 0.7846608722E-02 after 1073 steps, step: 0.35552E-02 mylbfgs> Energy and RMS force= -1036.125235 0.1388678623E-01 after 1074 steps, step: 0.98688E-02 mylbfgs> Energy and RMS force= -1036.125302 0.6771762610E-02 after 1075 steps, step: 0.59487E-02 mylbfgs> Energy and RMS force= -1036.125355 0.5668255454E-02 after 1076 steps, step: 0.86334E-02 mylbfgs> Energy and RMS force= -1036.125395 0.6166254499E-02 after 1077 steps, step: 0.60958E-02 mylbfgs> Energy and RMS force= -1036.125466 0.6064485147E-02 after 1078 steps, step: 0.72810E-02 mylbfgs> Energy and RMS force= -1036.125412 0.2413622817E-01 after 1079 steps, step: 0.13340E-01 mylbfgs> Energy and RMS force= -1036.125554 0.5220021646E-02 after 1080 steps, step: 0.43986E-02 mylbfgs> Energy and RMS force= -1036.125576 0.3872354097E-02 after 1081 steps, step: 0.15440E-02 mylbfgs> Energy and RMS force= -1036.125627 0.5590755613E-02 after 1082 steps, step: 0.43434E-02 mylbfgs> Energy and RMS force= -1036.125669 0.9690664202E-02 after 1083 steps, step: 0.66275E-02 mylbfgs> Energy and RMS force= -1036.125729 0.6477240341E-02 after 1084 steps, step: 0.96819E-02 mylbfgs> Energy and RMS force= -1036.125801 0.5256905919E-02 after 1085 steps, step: 0.11885E-01 mylbfgs> Energy and RMS force= -1036.125882 0.9119806195E-02 after 1086 steps, step: 0.12627E-01 mylbfgs> Energy and RMS force= -1036.125945 0.1288050148E-01 after 1087 steps, step: 0.14998E-01 mylbfgs> Energy and RMS force= -1036.126016 0.7198403821E-02 after 1088 steps, step: 0.28413E-02 mylbfgs> Energy and RMS force= -1036.126088 0.6090491617E-02 after 1089 steps, step: 0.61914E-02 mylbfgs> Energy and RMS force= -1036.126136 0.6388951894E-02 after 1090 steps, step: 0.50347E-02 mylbfgs> Energy and RMS force= -1036.126224 0.9996013946E-02 after 1091 steps, step: 0.12808E-01 mylbfgs> Energy and RMS force= -1036.126265 0.1131174715E-01 after 1092 steps, step: 0.16001E-01 mylbfgs> Energy and RMS force= -1036.126317 0.4688762182E-02 after 1093 steps, step: 0.27151E-02 mylbfgs> Energy and RMS force= -1036.126348 0.4786532753E-02 after 1094 steps, step: 0.19405E-02 mylbfgs> Energy and RMS force= -1036.126390 0.6233106409E-02 after 1095 steps, step: 0.46185E-02 mylbfgs> Energy and RMS force= -1036.126430 0.1374961993E-01 after 1096 steps, step: 0.80703E-02 mylbfgs> Energy and RMS force= -1036.126495 0.5585082192E-02 after 1097 steps, step: 0.49582E-02 mylbfgs> Energy and RMS force= -1036.126528 0.4550597468E-02 after 1098 steps, step: 0.47523E-02 mylbfgs> Energy and RMS force= -1036.126570 0.5633435504E-02 after 1099 steps, step: 0.56199E-02 mylbfgs> Energy and RMS force= -1036.126621 0.7639369722E-02 after 1100 steps, step: 0.10602E-01 mylbfgs> Energy and RMS force= -1036.126665 0.9088171091E-02 after 1101 steps, step: 0.14411E-01 mylbfgs> Energy and RMS force= -1036.126710 0.4452564124E-02 after 1102 steps, step: 0.24686E-02 mylbfgs> Energy and RMS force= -1036.126745 0.5319689995E-02 after 1103 steps, step: 0.29792E-02 mylbfgs> Energy and RMS force= -1036.126784 0.6394123082E-02 after 1104 steps, step: 0.23103E-02 mylbfgs> Energy and RMS force= -1036.126826 0.1430813747E-01 after 1105 steps, step: 0.12805E-01 mylbfgs> Energy and RMS force= -1036.126898 0.5358969058E-02 after 1106 steps, step: 0.97429E-02 mylbfgs> Energy and RMS force= -1036.126927 0.4219848275E-02 after 1107 steps, step: 0.24562E-02 mylbfgs> Energy and RMS force= -1036.126967 0.5395701948E-02 after 1108 steps, step: 0.87646E-02 mylbfgs> Energy and RMS force= -1036.127006 0.8888120685E-02 after 1109 steps, step: 0.69527E-02 mylbfgs> Energy and RMS force= -1036.127056 0.5914607969E-02 after 1110 steps, step: 0.53205E-02 mylbfgs> Energy and RMS force= -1036.127103 0.4602131723E-02 after 1111 steps, step: 0.85623E-02 mylbfgs> Energy and RMS force= -1036.127147 0.8099153531E-02 after 1112 steps, step: 0.40284E-02 mylbfgs> Energy and RMS force= -1036.127188 0.7451683781E-02 after 1113 steps, step: 0.32018E-02 mylbfgs> Energy and RMS force= -1036.127233 0.5810341537E-02 after 1114 steps, step: 0.69812E-02 mylbfgs> Energy and RMS force= -1036.127295 0.6821825870E-02 after 1115 steps, step: 0.11494E-01 mylbfgs> Energy and RMS force= -1036.127325 0.9293931878E-02 after 1116 steps, step: 0.65848E-02 mylbfgs> Energy and RMS force= -1036.127359 0.5961105411E-02 after 1117 steps, step: 0.27785E-02 mylbfgs> Energy and RMS force= -1036.127415 0.4728109898E-02 after 1118 steps, step: 0.54998E-02 mylbfgs> Energy and RMS force= -1036.127449 0.5100070201E-02 after 1119 steps, step: 0.36996E-02 mylbfgs> Energy and RMS force= -1036.127515 0.9884031823E-02 after 1120 steps, step: 0.85722E-02 mylbfgs> Energy and RMS force= -1036.127567 0.9097506304E-02 after 1121 steps, step: 0.93715E-02 mylbfgs> Energy and RMS force= -1036.127612 0.4787628133E-02 after 1122 steps, step: 0.17310E-02 mylbfgs> Energy and RMS force= -1036.127655 0.5375573908E-02 after 1123 steps, step: 0.29244E-02 mylbfgs> Energy and RMS force= -1036.127698 0.7399965758E-02 after 1124 steps, step: 0.49551E-02 mylbfgs> Energy and RMS force= -1036.127767 0.6893771804E-02 after 1125 steps, step: 0.11565E-01 mylbfgs> Energy and RMS force= -1036.127817 0.5926958519E-02 after 1126 steps, step: 0.84328E-02 mylbfgs> Energy and RMS force= -1036.127858 0.5846789468E-02 after 1127 steps, step: 0.69408E-02 mylbfgs> Energy and RMS force= -1036.127895 0.6141157757E-02 after 1128 steps, step: 0.39502E-02 mylbfgs> Energy and RMS force= -1036.127940 0.5025912579E-02 after 1129 steps, step: 0.45512E-02 mylbfgs> Energy and RMS force= -1036.127998 0.7444173511E-02 after 1130 steps, step: 0.72604E-02 mylbfgs> Energy and RMS force= -1036.128028 0.9904692622E-02 after 1131 steps, step: 0.84989E-02 mylbfgs> Energy and RMS force= -1036.128068 0.4987200573E-02 after 1132 steps, step: 0.35984E-02 mylbfgs> Energy and RMS force= -1036.128106 0.4674542515E-02 after 1133 steps, step: 0.42129E-02 mylbfgs> Energy and RMS force= -1036.128149 0.5817340688E-02 after 1134 steps, step: 0.90918E-02 mylbfgs> Energy and RMS force= -1036.128228 0.6439831326E-02 after 1135 steps, step: 0.11604E-01 mylbfgs> Energy and RMS force= -1036.128284 0.1540566226E-01 after 1136 steps, step: 0.28426E-01 mylbfgs> Energy and RMS force= -1036.128383 0.6110872228E-02 after 1137 steps, step: 0.47841E-02 mylbfgs> Energy and RMS force= -1036.128432 0.4330844242E-02 after 1138 steps, step: 0.46397E-02 mylbfgs> Energy and RMS force= -1036.128478 0.6523882566E-02 after 1139 steps, step: 0.50634E-02 mylbfgs> Energy and RMS force= -1036.128515 0.1107594255E-01 after 1140 steps, step: 0.72637E-02 mylbfgs> Energy and RMS force= -1036.128563 0.5907026344E-02 after 1141 steps, step: 0.21875E-02 mylbfgs> Energy and RMS force= -1036.128615 0.4866980229E-02 after 1142 steps, step: 0.97910E-02 mylbfgs> Energy and RMS force= -1036.128646 0.5454289870E-02 after 1143 steps, step: 0.34805E-02 mylbfgs> Energy and RMS force= -1036.128658 0.1820421117E-01 after 1144 steps, step: 0.11353E-01 mylbfgs> Energy and RMS force= -1036.128736 0.5321452469E-02 after 1145 steps, step: 0.60967E-02 mylbfgs> Energy and RMS force= -1036.128763 0.4028947071E-02 after 1146 steps, step: 0.49336E-02 mylbfgs> Energy and RMS force= -1036.128799 0.5276084586E-02 after 1147 steps, step: 0.67801E-02 mylbfgs> Energy and RMS force= -1036.128849 0.5364580101E-02 after 1148 steps, step: 0.33765E-02 mylbfgs> Energy and RMS force= -1036.128847 0.1743207320E-01 after 1149 steps, step: 0.16520E-01 mylbfgs> Energy and RMS force= -1036.128938 0.4650880117E-02 after 1150 steps, step: 0.28537E-02 mylbfgs> Energy and RMS force= -1036.128960 0.3897600381E-02 after 1151 steps, step: 0.18220E-02 mylbfgs> Energy and RMS force= -1036.129004 0.5466763075E-02 after 1152 steps, step: 0.68117E-02 mylbfgs> Energy and RMS force= -1036.129021 0.1387171350E-01 after 1153 steps, step: 0.10164E-01 mylbfgs> Energy and RMS force= -1036.129071 0.5215838747E-02 after 1154 steps, step: 0.15098E-02 mylbfgs> Energy and RMS force= -1036.129095 0.3651863388E-02 after 1155 steps, step: 0.34494E-02 mylbfgs> Energy and RMS force= -1036.129121 0.4858879885E-02 after 1156 steps, step: 0.40611E-02 mylbfgs> Energy and RMS force= -1036.129159 0.7306019884E-02 after 1157 steps, step: 0.55097E-02 mylbfgs> Energy and RMS force= -1036.129201 0.6256113685E-02 after 1158 steps, step: 0.91661E-02 mylbfgs> Energy and RMS force= -1036.129235 0.4010600657E-02 after 1159 steps, step: 0.20649E-02 mylbfgs> Energy and RMS force= -1036.129276 0.5084216135E-02 after 1160 steps, step: 0.24410E-02 mylbfgs> Energy and RMS force= -1036.129308 0.7010090866E-02 after 1161 steps, step: 0.28113E-02 mylbfgs> Energy and RMS force= -1036.129358 0.5532226359E-02 after 1162 steps, step: 0.67904E-02 mylbfgs> Energy and RMS force= -1036.129398 0.6049177130E-02 after 1163 steps, step: 0.95737E-02 mylbfgs> Energy and RMS force= -1036.129434 0.5570510335E-02 after 1164 steps, step: 0.78719E-02 mylbfgs> Energy and RMS force= -1036.129460 0.4858433258E-02 after 1165 steps, step: 0.17909E-02 mylbfgs> Energy and RMS force= -1036.129499 0.4610114580E-02 after 1166 steps, step: 0.42905E-02 mylbfgs> Energy and RMS force= -1036.129541 0.8020844594E-02 after 1167 steps, step: 0.60815E-02 mylbfgs> Energy and RMS force= -1036.129583 0.6327170175E-02 after 1168 steps, step: 0.49064E-02 mylbfgs> Energy and RMS force= -1036.129623 0.5019505986E-02 after 1169 steps, step: 0.58489E-02 mylbfgs> Energy and RMS force= -1036.129667 0.5482373816E-02 after 1170 steps, step: 0.76769E-02 mylbfgs> Energy and RMS force= -1036.129711 0.9992999438E-02 after 1171 steps, step: 0.10445E-01 mylbfgs> Energy and RMS force= -1036.129766 0.6046752650E-02 after 1172 steps, step: 0.52088E-02 mylbfgs> Energy and RMS force= -1036.129815 0.5239006066E-02 after 1173 steps, step: 0.61139E-02 mylbfgs> Energy and RMS force= -1036.129862 0.6921472538E-02 after 1174 steps, step: 0.60288E-02 mylbfgs> Energy and RMS force= -1036.129907 0.9300497802E-02 after 1175 steps, step: 0.89840E-02 mylbfgs> Energy and RMS force= -1036.129951 0.5201492072E-02 after 1176 steps, step: 0.46781E-02 mylbfgs> Energy and RMS force= -1036.129996 0.5102929652E-02 after 1177 steps, step: 0.41283E-02 mylbfgs> Energy and RMS force= -1036.130033 0.5392472702E-02 after 1178 steps, step: 0.56804E-02 mylbfgs> Energy and RMS force= -1036.130052 0.1531138605E-01 after 1179 steps, step: 0.14520E-01 mylbfgs> Energy and RMS force= -1036.130117 0.4882341911E-02 after 1180 steps, step: 0.20771E-02 mylbfgs> Energy and RMS force= -1036.130139 0.4055546345E-02 after 1181 steps, step: 0.20215E-02 mylbfgs> Energy and RMS force= -1036.130178 0.5199264544E-02 after 1182 steps, step: 0.44804E-02 mylbfgs> Energy and RMS force= -1036.130223 0.8956274275E-02 after 1183 steps, step: 0.86834E-02 mylbfgs> Energy and RMS force= -1036.130275 0.5358160929E-02 after 1184 steps, step: 0.11676E-01 mylbfgs> Energy and RMS force= -1036.130319 0.4373149810E-02 after 1185 steps, step: 0.42610E-02 mylbfgs> Energy and RMS force= -1036.130366 0.8005533985E-02 after 1186 steps, step: 0.90018E-02 mylbfgs> Energy and RMS force= -1036.130408 0.6744710175E-02 after 1187 steps, step: 0.77343E-02 mylbfgs> Energy and RMS force= -1036.130444 0.5043215507E-02 after 1188 steps, step: 0.19922E-02 mylbfgs> Energy and RMS force= -1036.130504 0.5144127116E-02 after 1189 steps, step: 0.10663E-01 mylbfgs> Energy and RMS force= -1036.130531 0.9960714804E-02 after 1190 steps, step: 0.89925E-02 mylbfgs> Energy and RMS force= -1036.130568 0.5856566567E-02 after 1191 steps, step: 0.20261E-02 mylbfgs> Energy and RMS force= -1036.130617 0.4747034645E-02 after 1192 steps, step: 0.92928E-02 mylbfgs> Energy and RMS force= -1036.130650 0.5294483872E-02 after 1193 steps, step: 0.48801E-02 mylbfgs> Energy and RMS force= -1036.130709 0.9097698617E-02 after 1194 steps, step: 0.14222E-01 mylbfgs> Energy and RMS force= -1036.130755 0.8816456333E-02 after 1195 steps, step: 0.15929E-01 mylbfgs> Energy and RMS force= -1036.130795 0.4469924411E-02 after 1196 steps, step: 0.46711E-02 mylbfgs> Energy and RMS force= -1036.130828 0.4964067662E-02 after 1197 steps, step: 0.26826E-02 mylbfgs> Energy and RMS force= -1036.130866 0.5733474515E-02 after 1198 steps, step: 0.28613E-02 mylbfgs> Energy and RMS force= -1036.130905 0.1417092422E-01 after 1199 steps, step: 0.14278E-01 mylbfgs> Energy and RMS force= -1036.130970 0.5237894229E-02 after 1200 steps, step: 0.10186E-01 mylbfgs> Energy and RMS force= -1036.130996 0.4167762394E-02 after 1201 steps, step: 0.25470E-02 mylbfgs> Energy and RMS force= -1036.131034 0.5209836598E-02 after 1202 steps, step: 0.65288E-02 mylbfgs> Energy and RMS force= -1036.131076 0.9256687280E-02 after 1203 steps, step: 0.94852E-02 mylbfgs> Energy and RMS force= -1036.131120 0.5073940450E-02 after 1204 steps, step: 0.37814E-02 mylbfgs> Energy and RMS force= -1036.131156 0.4084329875E-02 after 1205 steps, step: 0.56307E-02 mylbfgs> Energy and RMS force= -1036.131187 0.5152661452E-02 after 1206 steps, step: 0.30856E-02 mylbfgs> Energy and RMS force= -1036.131230 0.8261432468E-02 after 1207 steps, step: 0.11912E-01 mylbfgs> Energy and RMS force= -1036.131275 0.5468613720E-02 after 1208 steps, step: 0.78258E-02 mylbfgs> Energy and RMS force= -1036.131318 0.5234421517E-02 after 1209 steps, step: 0.70663E-02 mylbfgs> Energy and RMS force= -1036.131351 0.6403817617E-02 after 1210 steps, step: 0.78913E-02 mylbfgs> Energy and RMS force= -1036.131390 0.5695874923E-02 after 1211 steps, step: 0.57155E-02 mylbfgs> Energy and RMS force= -1036.131439 0.7536595551E-02 after 1212 steps, step: 0.11736E-01 mylbfgs> Energy and RMS force= -1036.131478 0.6102555280E-02 after 1213 steps, step: 0.60073E-02 mylbfgs> Energy and RMS force= -1036.131507 0.5401923288E-02 after 1214 steps, step: 0.24677E-02 mylbfgs> Energy and RMS force= -1036.131577 0.6151034163E-02 after 1215 steps, step: 0.12387E-01 mylbfgs> Energy and RMS force= -1036.131612 0.1094741394E-01 after 1216 steps, step: 0.11735E-01 mylbfgs> Energy and RMS force= -1036.131659 0.5455060347E-02 after 1217 steps, step: 0.39421E-02 mylbfgs> Energy and RMS force= -1036.131702 0.4507071381E-02 after 1218 steps, step: 0.59197E-02 mylbfgs> Energy and RMS force= -1036.131737 0.5340465207E-02 after 1219 steps, step: 0.45042E-02 mylbfgs> Energy and RMS force= -1036.131762 0.1472608181E-01 after 1220 steps, step: 0.10143E-01 mylbfgs> Energy and RMS force= -1036.131823 0.4819081836E-02 after 1221 steps, step: 0.29500E-02 mylbfgs> Energy and RMS force= -1036.131846 0.3575315421E-02 after 1222 steps, step: 0.22602E-02 mylbfgs> Energy and RMS force= -1036.131874 0.4580604959E-02 after 1223 steps, step: 0.26494E-02 mylbfgs> Energy and RMS force= -1036.131908 0.6957869365E-02 after 1224 steps, step: 0.40549E-02 mylbfgs> Energy and RMS force= -1036.131950 0.5053197318E-02 after 1225 steps, step: 0.75667E-02 mylbfgs> Energy and RMS force= -1036.131986 0.4402576316E-02 after 1226 steps, step: 0.54890E-02 mylbfgs> Energy and RMS force= -1036.132030 0.7088153912E-02 after 1227 steps, step: 0.60384E-02 mylbfgs> Energy and RMS force= -1036.132063 0.7311766505E-02 after 1228 steps, step: 0.33911E-02 mylbfgs> Energy and RMS force= -1036.132093 0.5143324189E-02 after 1229 steps, step: 0.26262E-02 mylbfgs> Energy and RMS force= -1036.132133 0.4736337535E-02 after 1230 steps, step: 0.40874E-02 mylbfgs> Energy and RMS force= -1036.132157 0.5155790160E-02 after 1231 steps, step: 0.33713E-02 mylbfgs> Energy and RMS force= -1036.132194 0.4913303716E-02 after 1232 steps, step: 0.97301E-02 mylbfgs> Energy and RMS force= -1036.132243 0.7269265595E-02 after 1233 steps, step: 0.92000E-02 mylbfgs> Energy and RMS force= -1036.132275 0.7037060216E-02 after 1234 steps, step: 0.12512E-01 mylbfgs> Energy and RMS force= -1036.132303 0.3798820086E-02 after 1235 steps, step: 0.19380E-02 mylbfgs> Energy and RMS force= -1036.132331 0.4122720611E-02 after 1236 steps, step: 0.29831E-02 mylbfgs> Energy and RMS force= -1036.132368 0.5308474117E-02 after 1237 steps, step: 0.65250E-02 mylbfgs> Energy and RMS force= -1036.132385 0.1411790969E-01 after 1238 steps, step: 0.18106E-01 mylbfgs> Energy and RMS force= -1036.132449 0.4689030683E-02 after 1239 steps, step: 0.26608E-02 mylbfgs> Energy and RMS force= -1036.132472 0.3852011638E-02 after 1240 steps, step: 0.63547E-02 mylbfgs> Energy and RMS force= -1036.132506 0.4804559675E-02 after 1241 steps, step: 0.53566E-02 mylbfgs> Energy and RMS force= -1036.132555 0.5696312045E-02 after 1242 steps, step: 0.12536E-01 mylbfgs> Energy and RMS force= -1036.132539 0.1856634725E-01 after 1243 steps, step: 0.19719E-01 mylbfgs> Energy and RMS force= -1036.132632 0.4516342245E-02 after 1244 steps, step: 0.10292E-01 mylbfgs> Energy and RMS force= -1036.132651 0.3768110481E-02 after 1245 steps, step: 0.21910E-02 mylbfgs> Energy and RMS force= -1036.132693 0.5554286344E-02 after 1246 steps, step: 0.38178E-02 mylbfgs> Energy and RMS force= -1036.132731 0.1086492431E-01 after 1247 steps, step: 0.83525E-02 mylbfgs> Energy and RMS force= -1036.132780 0.5844591214E-02 after 1248 steps, step: 0.98874E-02 mylbfgs> Energy and RMS force= -1036.132823 0.4608214138E-02 after 1249 steps, step: 0.68716E-02 mylbfgs> Energy and RMS force= -1036.132862 0.5901030231E-02 after 1250 steps, step: 0.82570E-02 mylbfgs> Energy and RMS force= -1036.132901 0.1105230665E-01 after 1251 steps, step: 0.12337E-01 mylbfgs> Energy and RMS force= -1036.132951 0.5671754013E-02 after 1252 steps, step: 0.42511E-02 mylbfgs> Energy and RMS force= -1036.132989 0.4672950072E-02 after 1253 steps, step: 0.21865E-02 mylbfgs> Energy and RMS force= -1036.133024 0.5328877482E-02 after 1254 steps, step: 0.22333E-02 mylbfgs> Energy and RMS force= -1036.133069 0.8363621564E-02 after 1255 steps, step: 0.77260E-02 mylbfgs> Energy and RMS force= -1036.133116 0.6003714890E-02 after 1256 steps, step: 0.11102E-01 mylbfgs> Energy and RMS force= -1036.133150 0.4470696648E-02 after 1257 steps, step: 0.48648E-02 mylbfgs> Energy and RMS force= -1036.133195 0.6211921130E-02 after 1258 steps, step: 0.11008E-01 mylbfgs> Energy and RMS force= -1036.133229 0.7171494279E-02 after 1259 steps, step: 0.85528E-02 mylbfgs> Energy and RMS force= -1036.133271 0.6171736211E-02 after 1260 steps, step: 0.45051E-02 mylbfgs> Energy and RMS force= -1036.133327 0.1039714006E-01 after 1261 steps, step: 0.17182E-01 mylbfgs> Energy and RMS force= -1036.133374 0.6548259800E-02 after 1262 steps, step: 0.69289E-02 mylbfgs> Energy and RMS force= -1036.133405 0.5610202647E-02 after 1263 steps, step: 0.19066E-02 mylbfgs> Energy and RMS force= -1036.133483 0.6672885695E-02 after 1264 steps, step: 0.17369E-01 mylbfgs> Energy and RMS force= -1036.133498 0.1454475651E-01 after 1265 steps, step: 0.19955E-01 mylbfgs> Energy and RMS force= -1036.133551 0.6340253886E-02 after 1266 steps, step: 0.29912E-02 mylbfgs> Energy and RMS force= -1036.133588 0.4235815210E-02 after 1267 steps, step: 0.51915E-02 mylbfgs> Energy and RMS force= -1036.133633 0.5957046829E-02 after 1268 steps, step: 0.87896E-02 mylbfgs> Energy and RMS force= -1036.133688 0.6210735458E-02 after 1269 steps, step: 0.10625E-01 mylbfgs> Energy and RMS force= -1036.133680 0.2070126208E-01 after 1270 steps, step: 0.24269E-01 mylbfgs> Energy and RMS force= -1036.133795 0.4837016957E-02 after 1271 steps, step: 0.61865E-02 mylbfgs> Energy and RMS force= -1036.133821 0.3800458957E-02 after 1272 steps, step: 0.10917E-02 mylbfgs> Energy and RMS force= -1036.133870 0.5285576166E-02 after 1273 steps, step: 0.44470E-02 mylbfgs> Energy and RMS force= -1036.133933 0.7295742481E-02 after 1274 steps, step: 0.10850E-01 mylbfgs> Energy and RMS force= -1036.133996 0.1003535322E-01 after 1275 steps, step: 0.18462E-01 mylbfgs> Energy and RMS force= -1036.134054 0.5783403365E-02 after 1276 steps, step: 0.47760E-02 mylbfgs> Energy and RMS force= -1036.134087 0.5022311991E-02 after 1277 steps, step: 0.71773E-02 mylbfgs> Energy and RMS force= -1036.134129 0.5133431529E-02 after 1278 steps, step: 0.47842E-02 mylbfgs> Energy and RMS force= -1036.134151 0.1267002533E-01 after 1279 steps, step: 0.10577E-01 mylbfgs> Energy and RMS force= -1036.134202 0.4203996099E-02 after 1280 steps, step: 0.49668E-02 mylbfgs> Energy and RMS force= -1036.134220 0.3274806384E-02 after 1281 steps, step: 0.19072E-02 mylbfgs> Energy and RMS force= -1036.134242 0.3846504469E-02 after 1282 steps, step: 0.36094E-02 mylbfgs> Energy and RMS force= -1036.134274 0.6526993467E-02 after 1283 steps, step: 0.56961E-02 mylbfgs> Energy and RMS force= -1036.134310 0.4472411411E-02 after 1284 steps, step: 0.72642E-02 mylbfgs> Energy and RMS force= -1036.134339 0.3669991584E-02 after 1285 steps, step: 0.76225E-02 mylbfgs> Energy and RMS force= -1036.134382 0.6758581242E-02 after 1286 steps, step: 0.93529E-02 mylbfgs> Energy and RMS force= -1036.134413 0.7238326896E-02 after 1287 steps, step: 0.62454E-02 mylbfgs> Energy and RMS force= -1036.134444 0.5287449440E-02 after 1288 steps, step: 0.43902E-02 mylbfgs> Energy and RMS force= -1036.134508 0.5551366064E-02 after 1289 steps, step: 0.90645E-02 mylbfgs> Energy and RMS force= -1036.134540 0.7401260886E-02 after 1290 steps, step: 0.69127E-02 mylbfgs> Energy and RMS force= -1036.134583 0.6431975383E-02 after 1291 steps, step: 0.12938E-01 mylbfgs> Energy and RMS force= -1036.134641 0.1194447198E-01 after 1292 steps, step: 0.25170E-01 mylbfgs> Energy and RMS force= -1036.134699 0.5982193019E-02 after 1293 steps, step: 0.40486E-02 mylbfgs> Energy and RMS force= -1036.134729 0.5223868092E-02 after 1294 steps, step: 0.36061E-02 mylbfgs> Energy and RMS force= -1036.134808 0.6146987289E-02 after 1295 steps, step: 0.10184E-01 mylbfgs> Energy and RMS force= -1036.134791 0.1730377183E-01 after 1296 steps, step: 0.16724E-01 mylbfgs> Energy and RMS force= -1036.134874 0.5119442092E-02 after 1297 steps, step: 0.35844E-02 mylbfgs> Energy and RMS force= -1036.134898 0.3752928135E-02 after 1298 steps, step: 0.27271E-02 mylbfgs> Energy and RMS force= -1036.134948 0.5177657170E-02 after 1299 steps, step: 0.11286E-01 mylbfgs> Energy and RMS force= -1036.134992 0.6025771883E-02 after 1300 steps, step: 0.84910E-02 mylbfgs> Energy and RMS force= -1036.135017 0.9958861140E-02 after 1301 steps, step: 0.19846E-01 mylbfgs> Energy and RMS force= -1036.135061 0.3362858309E-02 after 1302 steps, step: 0.34606E-02 mylbfgs> Energy and RMS force= -1036.135077 0.3587456202E-02 after 1303 steps, step: 0.24781E-02 mylbfgs> Energy and RMS force= -1036.135103 0.4276264961E-02 after 1304 steps, step: 0.24831E-02 mylbfgs> Energy and RMS force= -1036.135111 0.1314809951E-01 after 1305 steps, step: 0.63136E-02 mylbfgs> Energy and RMS force= -1036.135159 0.4345251157E-02 after 1306 steps, step: 0.45208E-02 mylbfgs> Energy and RMS force= -1036.135178 0.3155851348E-02 after 1307 steps, step: 0.49296E-02 mylbfgs> Energy and RMS force= -1036.135203 0.4298883388E-02 after 1308 steps, step: 0.74585E-02 mylbfgs> Energy and RMS force= -1036.135240 0.4822188515E-02 after 1309 steps, step: 0.84202E-02 mylbfgs> Energy and RMS force= -1036.135255 0.1441615431E-01 after 1310 steps, step: 0.15935E-01 mylbfgs> Energy and RMS force= -1036.135327 0.4095035762E-02 after 1311 steps, step: 0.76512E-02 mylbfgs> Energy and RMS force= -1036.135350 0.3243721538E-02 after 1312 steps, step: 0.27545E-02 mylbfgs> Energy and RMS force= -1036.135387 0.4460957702E-02 after 1313 steps, step: 0.44208E-02 mylbfgs> Energy and RMS force= -1036.135435 0.6272315798E-02 after 1314 steps, step: 0.84999E-02 mylbfgs> Energy and RMS force= -1036.135473 0.1004482426E-01 after 1315 steps, step: 0.19682E-01 mylbfgs> Energy and RMS force= -1036.135524 0.4320291065E-02 after 1316 steps, step: 0.71770E-02 mylbfgs> Energy and RMS force= -1036.135549 0.4248346294E-02 after 1317 steps, step: 0.38720E-02 mylbfgs> Energy and RMS force= -1036.135584 0.5363176853E-02 after 1318 steps, step: 0.68514E-02 mylbfgs> Energy and RMS force= -1036.135620 0.1112188870E-01 after 1319 steps, step: 0.17253E-01 mylbfgs> Energy and RMS force= -1036.135671 0.4861336599E-02 after 1320 steps, step: 0.23098E-02 mylbfgs> Energy and RMS force= -1036.135704 0.4017622434E-02 after 1321 steps, step: 0.39943E-02 mylbfgs> Energy and RMS force= -1036.135733 0.4734581300E-02 after 1322 steps, step: 0.42842E-02 mylbfgs> Energy and RMS force= -1036.135776 0.8620494372E-02 after 1323 steps, step: 0.10909E-01 mylbfgs> Energy and RMS force= -1036.135821 0.4874338470E-02 after 1324 steps, step: 0.10792E-01 mylbfgs> Energy and RMS force= -1036.135850 0.3701207999E-02 after 1325 steps, step: 0.26597E-02 mylbfgs> Energy and RMS force= -1036.135890 0.5393009195E-02 after 1326 steps, step: 0.53622E-02 mylbfgs> Energy and RMS force= -1036.135922 0.7297245965E-02 after 1327 steps, step: 0.51388E-02 mylbfgs> Energy and RMS force= -1036.135958 0.5472618855E-02 after 1328 steps, step: 0.29184E-02 mylbfgs> Energy and RMS force= -1036.136011 0.7480928053E-02 after 1329 steps, step: 0.98766E-02 mylbfgs> Energy and RMS force= -1036.136040 0.6987116893E-02 after 1330 steps, step: 0.53513E-02 mylbfgs> Energy and RMS force= -1036.136065 0.5555699995E-02 after 1331 steps, step: 0.24304E-02 mylbfgs> Energy and RMS force= -1036.136153 0.5173598196E-02 after 1332 steps, step: 0.11600E-01 mylbfgs> Energy and RMS force= -1036.136182 0.9154179301E-02 after 1333 steps, step: 0.87806E-02 mylbfgs> Energy and RMS force= -1036.136220 0.6032631083E-02 after 1334 steps, step: 0.40141E-02 mylbfgs> Energy and RMS force= -1036.136291 0.4738472620E-02 after 1335 steps, step: 0.11075E-01 mylbfgs> Energy and RMS force= -1036.136332 0.5872157871E-02 after 1336 steps, step: 0.55311E-02 mylbfgs> Energy and RMS force= -1036.136396 0.8791154356E-02 after 1337 steps, step: 0.13074E-01 mylbfgs> Energy and RMS force= -1036.136459 0.5664181915E-02 after 1338 steps, step: 0.90405E-02 mylbfgs> Energy and RMS force= -1036.136511 0.5750183134E-02 after 1339 steps, step: 0.55604E-02 mylbfgs> Energy and RMS force= -1036.136575 0.8513835141E-02 after 1340 steps, step: 0.14829E-01 mylbfgs> Energy and RMS force= -1036.136635 0.8610245916E-02 after 1341 steps, step: 0.17559E-01 mylbfgs> Energy and RMS force= -1036.136690 0.5729215073E-02 after 1342 steps, step: 0.65266E-02 mylbfgs> Energy and RMS force= -1036.136770 0.5959262169E-02 after 1343 steps, step: 0.19785E-01 mylbfgs> Energy and RMS force= -1036.136827 0.7490063566E-02 after 1344 steps, step: 0.10518E-01 mylbfgs> Energy and RMS force= -1036.136924 0.6541960402E-02 after 1345 steps, step: 0.21643E-01 mylbfgs> Energy and RMS force= -1036.136971 0.1508892335E-01 after 1346 steps, step: 0.30848E-01 mylbfgs> Energy and RMS force= -1036.137058 0.5905768821E-02 after 1347 steps, step: 0.45513E-02 mylbfgs> Energy and RMS force= -1036.137101 0.4730916769E-02 after 1348 steps, step: 0.12478E-02 mylbfgs> Energy and RMS force= -1036.137154 0.5669023572E-02 after 1349 steps, step: 0.11262E-01 mylbfgs> Energy and RMS force= -1036.137223 0.9631540684E-02 after 1350 steps, step: 0.16978E-01 mylbfgs> Energy and RMS force= -1036.137295 0.5928705274E-02 after 1351 steps, step: 0.20187E-01 mylbfgs> Energy and RMS force= -1036.137345 0.4596157242E-02 after 1352 steps, step: 0.13242E-01 mylbfgs> Energy and RMS force= -1036.137413 0.7063288629E-02 after 1353 steps, step: 0.10607E-01 mylbfgs> Energy and RMS force= -1036.137470 0.8991832519E-02 after 1354 steps, step: 0.12992E-01 mylbfgs> Energy and RMS force= -1036.137536 0.6813148711E-02 after 1355 steps, step: 0.13530E-01 mylbfgs> Energy and RMS force= -1036.137647 0.7698500455E-02 after 1356 steps, step: 0.15717E-01 mylbfgs> Energy and RMS force= -1036.137701 0.9600198095E-02 after 1357 steps, step: 0.14603E-01 mylbfgs> Energy and RMS force= -1036.137755 0.6859509978E-02 after 1358 steps, step: 0.11156E-01 mylbfgs> Energy and RMS force= -1036.137868 0.6173264770E-02 after 1359 steps, step: 0.16739E-01 mylbfgs> Energy and RMS force= -1036.137923 0.8490589923E-02 after 1360 steps, step: 0.14432E-01 mylbfgs> Energy and RMS force= -1036.138001 0.7023047151E-02 after 1361 steps, step: 0.19965E-01 mylbfgs> Energy and RMS force= -1036.138092 0.1358311292E-01 after 1362 steps, step: 0.21613E-01 mylbfgs> Energy and RMS force= -1036.138186 0.6091950008E-02 after 1363 steps, step: 0.81535E-02 mylbfgs> Energy and RMS force= -1036.138233 0.5549678250E-02 after 1364 steps, step: 0.77984E-02 mylbfgs> Energy and RMS force= -1036.138336 0.7064238642E-02 after 1365 steps, step: 0.11705E-01 mylbfgs> Energy and RMS force= -1036.138345 0.1711901419E-01 after 1366 steps, step: 0.28394E-01 mylbfgs> Energy and RMS force= -1036.138448 0.5847531344E-02 after 1367 steps, step: 0.63430E-02 mylbfgs> Energy and RMS force= -1036.138491 0.4402814282E-02 after 1368 steps, step: 0.36688E-02 mylbfgs> Energy and RMS force= -1036.138557 0.6146098216E-02 after 1369 steps, step: 0.14433E-01 mylbfgs> Energy and RMS force= -1036.138643 0.7918766778E-02 after 1370 steps, step: 0.12358E-01 mylbfgs> Energy and RMS force= -1036.138703 0.1385285253E-01 after 1371 steps, step: 0.33416E-01 mylbfgs> Energy and RMS force= -1036.138802 0.5537116812E-02 after 1372 steps, step: 0.43514E-02 mylbfgs> Energy and RMS force= -1036.138855 0.5916948093E-02 after 1373 steps, step: 0.27290E-02 mylbfgs> Energy and RMS force= -1036.138928 0.7341222011E-02 after 1374 steps, step: 0.11424E-01 mylbfgs> Energy and RMS force= -1036.138980 0.1748876095E-01 after 1375 steps, step: 0.26338E-01 mylbfgs> Energy and RMS force= -1036.139092 0.6513866541E-02 after 1376 steps, step: 0.13019E-01 mylbfgs> Energy and RMS force= -1036.139143 0.4764043288E-02 after 1377 steps, step: 0.14619E-01 mylbfgs> Energy and RMS force= -1036.139199 0.6190045268E-02 after 1378 steps, step: 0.17473E-01 mylbfgs> Energy and RMS force= -1036.139282 0.7450582121E-02 after 1379 steps, step: 0.25223E-01 mylbfgs> Energy and RMS force= -1036.139276 0.2076355761E-01 after 1380 steps, step: 0.49729E-01 mylbfgs> Energy and RMS force= -1036.139427 0.5430795061E-02 after 1381 steps, step: 0.10917E-01 mylbfgs> Energy and RMS force= -1036.139462 0.4487338772E-02 after 1382 steps, step: 0.35667E-02 mylbfgs> Energy and RMS force= -1036.139522 0.5928789890E-02 after 1383 steps, step: 0.43068E-02 mylbfgs> Energy and RMS force= -1036.139592 0.8793691507E-02 after 1384 steps, step: 0.18659E-01 mylbfgs> Energy and RMS force= -1036.139661 0.6948371394E-02 after 1385 steps, step: 0.28780E-01 mylbfgs> Energy and RMS force= -1036.139712 0.4537490808E-02 after 1386 steps, step: 0.13748E-01 mylbfgs> Energy and RMS force= -1036.139765 0.5765895198E-02 after 1387 steps, step: 0.18222E-01 mylbfgs> Energy and RMS force= -1036.139811 0.7043114620E-02 after 1388 steps, step: 0.13495E-01 mylbfgs> Energy and RMS force= -1036.139884 0.6025793038E-02 after 1389 steps, step: 0.15741E-01 mylbfgs> Energy and RMS force= -1036.139932 0.1066271196E-01 after 1390 steps, step: 0.12360E-01 mylbfgs> Energy and RMS force= -1036.139989 0.5417369890E-02 after 1391 steps, step: 0.26595E-02 mylbfgs> Energy and RMS force= -1036.140032 0.5243101740E-02 after 1392 steps, step: 0.33030E-02 mylbfgs> Energy and RMS force= -1036.140089 0.6240932299E-02 after 1393 steps, step: 0.10571E-01 mylbfgs> Energy and RMS force= -1036.140137 0.1326582582E-01 after 1394 steps, step: 0.27004E-01 mylbfgs> Energy and RMS force= -1036.140213 0.5845040939E-02 after 1395 steps, step: 0.15071E-01 mylbfgs> Energy and RMS force= -1036.140263 0.4854952452E-02 after 1396 steps, step: 0.12459E-01 mylbfgs> Energy and RMS force= -1036.140317 0.6036959101E-02 after 1397 steps, step: 0.18288E-01 mylbfgs> Energy and RMS force= -1036.140390 0.8388141776E-02 after 1398 steps, step: 0.13190E-01 mylbfgs> Energy and RMS force= -1036.140464 0.7306665003E-02 after 1399 steps, step: 0.19694E-01 mylbfgs> Energy and RMS force= -1036.140521 0.4832465952E-02 after 1400 steps, step: 0.53424E-02 mylbfgs> Energy and RMS force= -1036.140583 0.6224216241E-02 after 1401 steps, step: 0.19315E-01 mylbfgs> Energy and RMS force= -1036.140637 0.7506459421E-02 after 1402 steps, step: 0.90516E-02 mylbfgs> Energy and RMS force= -1036.140723 0.6042528665E-02 after 1403 steps, step: 0.23478E-01 mylbfgs> Energy and RMS force= -1036.140793 0.1054223350E-01 after 1404 steps, step: 0.17940E-01 mylbfgs> Energy and RMS force= -1036.140863 0.6147139163E-02 after 1405 steps, step: 0.16705E-01 mylbfgs> Energy and RMS force= -1036.140915 0.5539022094E-02 after 1406 steps, step: 0.21330E-01 mylbfgs> Energy and RMS force= -1036.140982 0.6761200698E-02 after 1407 steps, step: 0.12175E-01 mylbfgs> Energy and RMS force= -1036.141033 0.1055206066E-01 after 1408 steps, step: 0.16132E-01 mylbfgs> Energy and RMS force= -1036.141092 0.5669621199E-02 after 1409 steps, step: 0.11131E-01 mylbfgs> Energy and RMS force= -1036.141147 0.5338843455E-02 after 1410 steps, step: 0.96636E-02 mylbfgs> Energy and RMS force= -1036.141202 0.6216217041E-02 after 1411 steps, step: 0.13194E-01 mylbfgs> Energy and RMS force= -1036.141259 0.1360192067E-01 after 1412 steps, step: 0.21278E-01 mylbfgs> Energy and RMS force= -1036.141345 0.6117375324E-02 after 1413 steps, step: 0.11461E-01 mylbfgs> Energy and RMS force= -1036.141398 0.5329091090E-02 after 1414 steps, step: 0.15250E-01 mylbfgs> Energy and RMS force= -1036.141464 0.6599817087E-02 after 1415 steps, step: 0.11286E-01 mylbfgs> Energy and RMS force= -1036.141531 0.1181338542E-01 after 1416 steps, step: 0.26511E-01 mylbfgs> Energy and RMS force= -1036.141616 0.6753375206E-02 after 1417 steps, step: 0.99537E-02 mylbfgs> Energy and RMS force= -1036.141698 0.5566771469E-02 after 1418 steps, step: 0.10543E-01 mylbfgs> Energy and RMS force= -1036.141765 0.7263261063E-02 after 1419 steps, step: 0.11422E-01 mylbfgs> Energy and RMS force= -1036.141837 0.9988018818E-02 after 1420 steps, step: 0.15755E-01 mylbfgs> Energy and RMS force= -1036.141914 0.6199696146E-02 after 1421 steps, step: 0.90943E-02 mylbfgs> Energy and RMS force= -1036.142000 0.6202228700E-02 after 1422 steps, step: 0.14618E-01 mylbfgs> Energy and RMS force= -1036.142062 0.7890594991E-02 after 1423 steps, step: 0.14001E-01 mylbfgs> Energy and RMS force= -1036.142143 0.7123487446E-02 after 1424 steps, step: 0.17382E-01 mylbfgs> Energy and RMS force= -1036.142211 0.6460790132E-02 after 1425 steps, step: 0.14364E-01 mylbfgs> Energy and RMS force= -1036.142277 0.6211053586E-02 after 1426 steps, step: 0.14142E-01 mylbfgs> Energy and RMS force= -1036.142331 0.6431545672E-02 after 1427 steps, step: 0.62281E-02 mylbfgs> Energy and RMS force= -1036.142393 0.6299762742E-02 after 1428 steps, step: 0.14158E-01 mylbfgs> Energy and RMS force= -1036.142450 0.5717770801E-02 after 1429 steps, step: 0.13076E-01 mylbfgs> Energy and RMS force= -1036.142500 0.5496325122E-02 after 1430 steps, step: 0.79293E-02 mylbfgs> Energy and RMS force= -1036.142567 0.7468563979E-02 after 1431 steps, step: 0.19106E-01 mylbfgs> Energy and RMS force= -1036.142624 0.7436476047E-02 after 1432 steps, step: 0.17413E-01 mylbfgs> Energy and RMS force= -1036.142673 0.5198389981E-02 after 1433 steps, step: 0.86266E-02 mylbfgs> Energy and RMS force= -1036.142735 0.5632136283E-02 after 1434 steps, step: 0.14731E-01 mylbfgs> Energy and RMS force= -1036.142780 0.7381323872E-02 after 1435 steps, step: 0.18132E-01 mylbfgs> Energy and RMS force= -1036.142837 0.5834901244E-02 after 1436 steps, step: 0.17099E-01 mylbfgs> Energy and RMS force= -1036.142905 0.8631687625E-02 after 1437 steps, step: 0.19661E-01 mylbfgs> Energy and RMS force= -1036.142960 0.6584548223E-02 after 1438 steps, step: 0.12934E-01 mylbfgs> Energy and RMS force= -1036.143002 0.5549569272E-02 after 1439 steps, step: 0.48756E-02 mylbfgs> Energy and RMS force= -1036.143077 0.7974992844E-02 after 1440 steps, step: 0.16324E-01 mylbfgs> Energy and RMS force= -1036.143118 0.9151393468E-02 after 1441 steps, step: 0.16272E-01 mylbfgs> Energy and RMS force= -1036.143156 0.5697513334E-02 after 1442 steps, step: 0.80254E-02 mylbfgs> Energy and RMS force= -1036.143221 0.4503964390E-02 after 1443 steps, step: 0.16325E-01 mylbfgs> Energy and RMS force= -1036.143263 0.5454964204E-02 after 1444 steps, step: 0.16177E-01 mylbfgs> Energy and RMS force= -1036.143293 0.1524205033E-01 after 1445 steps, step: 0.31824E-01 mylbfgs> Energy and RMS force= -1036.143381 0.5320066236E-02 after 1446 steps, step: 0.57197E-02 mylbfgs> Energy and RMS force= -1036.143421 0.4539402238E-02 after 1447 steps, step: 0.78257E-02 mylbfgs> Energy and RMS force= -1036.143481 0.6118585983E-02 after 1448 steps, step: 0.10040E-01 mylbfgs> Energy and RMS force= -1036.143559 0.7546531483E-02 after 1449 steps, step: 0.35088E-01 mylbfgs> Energy and RMS force= -1036.143592 0.1434023683E-01 after 1450 steps, step: 0.45258E-01 mylbfgs> Energy and RMS force= -1036.143682 0.4699252015E-02 after 1451 steps, step: 0.75894E-02 mylbfgs> Energy and RMS force= -1036.143711 0.4418046041E-02 after 1452 steps, step: 0.99975E-02 mylbfgs> Energy and RMS force= -1036.143761 0.5859184845E-02 after 1453 steps, step: 0.73352E-02 mylbfgs> Energy and RMS force= -1036.143802 0.1287417677E-01 after 1454 steps, step: 0.26967E-01 mylbfgs> Energy and RMS force= -1036.143870 0.5276857650E-02 after 1455 steps, step: 0.16132E-01 mylbfgs> Energy and RMS force= -1036.143908 0.4456300082E-02 after 1456 steps, step: 0.37621E-02 mylbfgs> Energy and RMS force= -1036.143950 0.5439175348E-02 after 1457 steps, step: 0.18326E-01 mylbfgs> Energy and RMS force= -1036.144016 0.6923686228E-02 after 1458 steps, step: 0.17257E-01 mylbfgs> Energy and RMS force= -1036.144041 0.1320954570E-01 after 1459 steps, step: 0.45500E-01 mylbfgs> Energy and RMS force= -1036.144117 0.4513141399E-02 after 1460 steps, step: 0.35014E-02 mylbfgs> Energy and RMS force= -1036.144148 0.4378146742E-02 after 1461 steps, step: 0.10302E-01 mylbfgs> Energy and RMS force= -1036.144193 0.5632673780E-02 after 1462 steps, step: 0.13447E-01 mylbfgs> Energy and RMS force= -1036.144246 0.9005669853E-02 after 1463 steps, step: 0.13096E-01 mylbfgs> Energy and RMS force= -1036.144295 0.5264756004E-02 after 1464 steps, step: 0.19161E-01 mylbfgs> Energy and RMS force= -1036.144324 0.3671722337E-02 after 1465 steps, step: 0.14345E-01 mylbfgs> Energy and RMS force= -1036.144362 0.4878994144E-02 after 1466 steps, step: 0.11114E-01 mylbfgs> Energy and RMS force= -1036.144397 0.7161551264E-02 after 1467 steps, step: 0.93960E-02 mylbfgs> Energy and RMS force= -1036.144442 0.5197557693E-02 after 1468 steps, step: 0.97427E-02 mylbfgs> Energy and RMS force= -1036.144488 0.5487197223E-02 after 1469 steps, step: 0.89184E-02 mylbfgs> Energy and RMS force= -1036.144526 0.5770060675E-02 after 1470 steps, step: 0.10187E-01 mylbfgs> Energy and RMS force= -1036.144566 0.5582727191E-02 after 1471 steps, step: 0.32310E-02 mylbfgs> Energy and RMS force= -1036.144614 0.1189391483E-01 after 1472 steps, step: 0.10414E-01 mylbfgs> Energy and RMS force= -1036.144678 0.4994049480E-02 after 1473 steps, step: 0.62783E-02 mylbfgs> Energy and RMS force= -1036.144702 0.4240552761E-02 after 1474 steps, step: 0.38767E-02 mylbfgs> Energy and RMS force= -1036.144756 0.5361254967E-02 after 1475 steps, step: 0.11538E-01 mylbfgs> Energy and RMS force= -1036.144775 0.1283209682E-01 after 1476 steps, step: 0.11285E-01 mylbfgs> Energy and RMS force= -1036.144829 0.5329374595E-02 after 1477 steps, step: 0.34523E-02 mylbfgs> Energy and RMS force= -1036.144864 0.3838193687E-02 after 1478 steps, step: 0.57698E-02 mylbfgs> Energy and RMS force= -1036.144898 0.4987081259E-02 after 1479 steps, step: 0.91025E-02 mylbfgs> Energy and RMS force= -1036.144954 0.5244321429E-02 after 1480 steps, step: 0.20060E-01 mylbfgs> Energy and RMS force= -1036.144933 0.1927243008E-01 after 1481 steps, step: 0.39341E-01 mylbfgs> Energy and RMS force= -1036.145048 0.4546220819E-02 after 1482 steps, step: 0.56595E-02 mylbfgs> Energy and RMS force= -1036.145072 0.3274545797E-02 after 1483 steps, step: 0.45885E-02 mylbfgs> Energy and RMS force= -1036.145118 0.4524562345E-02 after 1484 steps, step: 0.16455E-01 mylbfgs> Energy and RMS force= -1036.145168 0.6170304580E-02 after 1485 steps, step: 0.18680E-01 mylbfgs> Energy and RMS force= -1036.145224 0.6967288314E-02 after 1486 steps, step: 0.34785E-01 mylbfgs> Energy and RMS force= -1036.145274 0.4422392454E-02 after 1487 steps, step: 0.60765E-02 mylbfgs> Energy and RMS force= -1036.145316 0.5112288767E-02 after 1488 steps, step: 0.45483E-02 mylbfgs> Energy and RMS force= -1036.145358 0.6881439929E-02 after 1489 steps, step: 0.71028E-02 mylbfgs> Energy and RMS force= -1036.145410 0.5538812397E-02 after 1490 steps, step: 0.13672E-01 mylbfgs> Energy and RMS force= -1036.145454 0.4435382060E-02 after 1491 steps, step: 0.11928E-01 mylbfgs> Energy and RMS force= -1036.145503 0.5464730318E-02 after 1492 steps, step: 0.14956E-01 mylbfgs> Energy and RMS force= -1036.145546 0.7331997910E-02 after 1493 steps, step: 0.87201E-02 mylbfgs> Energy and RMS force= -1036.145602 0.5514314176E-02 after 1494 steps, step: 0.64913E-02 mylbfgs> Energy and RMS force= -1036.145666 0.6636640330E-02 after 1495 steps, step: 0.78841E-02 mylbfgs> Energy and RMS force= -1036.145710 0.6474368493E-02 after 1496 steps, step: 0.58514E-02 mylbfgs> Energy and RMS force= -1036.145755 0.5535830508E-02 after 1497 steps, step: 0.50427E-02 mylbfgs> Energy and RMS force= -1036.145829 0.8410038733E-02 after 1498 steps, step: 0.16823E-01 mylbfgs> Energy and RMS force= -1036.145876 0.7624861674E-02 after 1499 steps, step: 0.12738E-01 mylbfgs> Energy and RMS force= -1036.145912 0.5220641994E-02 after 1500 steps, step: 0.76465E-02 mylbfgs> Energy and RMS force= -1036.145975 0.4094784027E-02 after 1501 steps, step: 0.15648E-01 mylbfgs> Energy and RMS force= -1036.146016 0.5858766637E-02 after 1502 steps, step: 0.18359E-01 mylbfgs> Energy and RMS force= -1036.146073 0.5889737148E-02 after 1503 steps, step: 0.26164E-01 mylbfgs> Energy and RMS force= -1036.146122 0.6543983899E-02 after 1504 steps, step: 0.10551E-01 mylbfgs> Energy and RMS force= -1036.146177 0.5119705271E-02 after 1505 steps, step: 0.96646E-02 mylbfgs> Energy and RMS force= -1036.146240 0.6133717342E-02 after 1506 steps, step: 0.12752E-01 mylbfgs> Energy and RMS force= -1036.146290 0.8741485700E-02 after 1507 steps, step: 0.11791E-01 mylbfgs> Energy and RMS force= -1036.146345 0.5299886070E-02 after 1508 steps, step: 0.82304E-02 mylbfgs> Energy and RMS force= -1036.146406 0.5128936493E-02 after 1509 steps, step: 0.21099E-01 mylbfgs> Energy and RMS force= -1036.146457 0.6431627600E-02 after 1510 steps, step: 0.10056E-01 mylbfgs> Energy and RMS force= -1036.146513 0.9395136326E-02 after 1511 steps, step: 0.29173E-01 mylbfgs> Energy and RMS force= -1036.146570 0.4912739010E-02 after 1512 steps, step: 0.13274E-01 mylbfgs> Energy and RMS force= -1036.146609 0.5028534386E-02 after 1513 steps, step: 0.67797E-02 mylbfgs> Energy and RMS force= -1036.146663 0.6023522193E-02 after 1514 steps, step: 0.18893E-01 mylbfgs> Energy and RMS force= -1036.146707 0.1279663190E-01 after 1515 steps, step: 0.17055E-01 mylbfgs> Energy and RMS force= -1036.146778 0.5441770378E-02 after 1516 steps, step: 0.78582E-02 mylbfgs> Energy and RMS force= -1036.146818 0.4451221363E-02 after 1517 steps, step: 0.26075E-01 mylbfgs> Energy and RMS force= -1036.146863 0.5729130772E-02 after 1518 steps, step: 0.50298E-02 mylbfgs> Energy and RMS force= -1036.146926 0.7824218977E-02 after 1519 steps, step: 0.35500E-01 mylbfgs> Energy and RMS force= -1036.146991 0.6964409228E-02 after 1520 steps, step: 0.32158E-01 mylbfgs> Energy and RMS force= -1036.147044 0.4968683587E-02 after 1521 steps, step: 0.12559E-01 mylbfgs> Energy and RMS force= -1036.147102 0.6025669809E-02 after 1522 steps, step: 0.20434E-01 mylbfgs> Energy and RMS force= -1036.147160 0.7616125494E-02 after 1523 steps, step: 0.25069E-01 mylbfgs> Energy and RMS force= -1036.147239 0.6546671646E-02 after 1524 steps, step: 0.29677E-01 mylbfgs> Energy and RMS force= -1036.147305 0.6203967962E-02 after 1525 steps, step: 0.39342E-01 mylbfgs> Energy and RMS force= -1036.147364 0.5774140698E-02 after 1526 steps, step: 0.30937E-01 mylbfgs> Energy and RMS force= -1036.147420 0.6341306511E-02 after 1527 steps, step: 0.68561E-02 mylbfgs> Energy and RMS force= -1036.147484 0.7431661568E-02 after 1528 steps, step: 0.19193E-01 mylbfgs> Energy and RMS force= -1036.147542 0.5690457489E-02 after 1529 steps, step: 0.16527E-01 mylbfgs> Energy and RMS force= -1036.147591 0.5547469741E-02 after 1530 steps, step: 0.57088E-02 mylbfgs> Energy and RMS force= -1036.147659 0.6892643936E-02 after 1531 steps, step: 0.18706E-01 mylbfgs> Energy and RMS force= -1036.147722 0.1011566699E-01 after 1532 steps, step: 0.34397E-01 mylbfgs> Energy and RMS force= -1036.147792 0.5535803626E-02 after 1533 steps, step: 0.11750E-01 mylbfgs> Energy and RMS force= -1036.147851 0.5611189142E-02 after 1534 steps, step: 0.18059E-01 mylbfgs> Energy and RMS force= -1036.147911 0.6720871723E-02 after 1535 steps, step: 0.13058E-01 mylbfgs> Energy and RMS force= -1036.147975 0.1298129896E-01 after 1536 steps, step: 0.60171E-01 mylbfgs> Energy and RMS force= -1036.148064 0.5811718746E-02 after 1537 steps, step: 0.93726E-02 mylbfgs> Energy and RMS force= -1036.148117 0.5610839139E-02 after 1538 steps, step: 0.67790E-02 mylbfgs> Energy and RMS force= -1036.148182 0.6870384861E-02 after 1539 steps, step: 0.33100E-01 mylbfgs> Energy and RMS force= -1036.148250 0.1249021291E-01 after 1540 steps, step: 0.25954E-01 mylbfgs> Energy and RMS force= -1036.148344 0.6420457083E-02 after 1541 steps, step: 0.27433E-01 mylbfgs> Energy and RMS force= -1036.148420 0.5778041203E-02 after 1542 steps, step: 0.28721E-01 mylbfgs> Energy and RMS force= -1036.148493 0.7353959240E-02 after 1543 steps, step: 0.12671E-01 mylbfgs> Energy and RMS force= -1036.148546 0.1373097631E-01 after 1544 steps, step: 0.35320E-01 mylbfgs> Energy and RMS force= -1036.148632 0.5747584087E-02 after 1545 steps, step: 0.50023E-02 mylbfgs> Energy and RMS force= -1036.148682 0.5241299734E-02 after 1546 steps, step: 0.25023E-02 mylbfgs> Energy and RMS force= -1036.148738 0.6395302880E-02 after 1547 steps, step: 0.11299E-01 mylbfgs> Energy and RMS force= -1036.148829 0.9736847650E-02 after 1548 steps, step: 0.35631E-01 mylbfgs> Energy and RMS force= -1036.148921 0.8774104184E-02 after 1549 steps, step: 0.36674E-01 mylbfgs> Energy and RMS force= -1036.148998 0.5919608318E-02 after 1550 steps, step: 0.15673E-01 mylbfgs> Energy and RMS force= -1036.149096 0.7587940874E-02 after 1551 steps, step: 0.32009E-01 mylbfgs> Energy and RMS force= -1036.149181 0.1003228542E-01 after 1552 steps, step: 0.14419E-01 mylbfgs> Energy and RMS force= -1036.149308 0.7731251335E-02 after 1553 steps, step: 0.46615E-01 mylbfgs> Energy and RMS force= -1036.149400 0.8899180311E-02 after 1554 steps, step: 0.38992E-01 mylbfgs> Energy and RMS force= -1036.149477 0.6534397996E-02 after 1555 steps, step: 0.15343E-01 mylbfgs> Energy and RMS force= -1036.149547 0.6428329973E-02 after 1556 steps, step: 0.22864E-01 mylbfgs> Energy and RMS force= -1036.149622 0.9774482221E-02 after 1557 steps, step: 0.43969E-01 mylbfgs> Energy and RMS force= -1036.149698 0.6499173535E-02 after 1558 steps, step: 0.30402E-01 mylbfgs> Energy and RMS force= -1036.149759 0.6063051847E-02 after 1559 steps, step: 0.12943E-01 mylbfgs> Energy and RMS force= -1036.149837 0.7378682341E-02 after 1560 steps, step: 0.39214E-01 mylbfgs> Energy and RMS force= -1036.149905 0.1136321539E-01 after 1561 steps, step: 0.27821E-01 mylbfgs> Energy and RMS force= -1036.149986 0.6602404210E-02 after 1562 steps, step: 0.13935E-01 mylbfgs> Energy and RMS force= -1036.150084 0.6956463736E-02 after 1563 steps, step: 0.56112E-01 mylbfgs> Energy and RMS force= -1036.150164 0.8225911686E-02 after 1564 steps, step: 0.12100E-01 mylbfgs> Energy and RMS force= -1036.150271 0.1138916037E-01 after 1565 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.150398 0.8158047910E-02 after 1566 steps, step: 0.87692E-01 mylbfgs> Energy and RMS force= -1036.150485 0.6674710349E-02 after 1567 steps, step: 0.51485E-02 mylbfgs> Energy and RMS force= -1036.150574 0.7502915485E-02 after 1568 steps, step: 0.64682E-01 mylbfgs> Energy and RMS force= -1036.150650 0.1089144138E-01 after 1569 steps, step: 0.62999E-01 mylbfgs> Energy and RMS force= -1036.150729 0.5718238312E-02 after 1570 steps, step: 0.26134E-01 mylbfgs> Energy and RMS force= -1036.150786 0.5806481160E-02 after 1571 steps, step: 0.29726E-01 mylbfgs> Energy and RMS force= -1036.150850 0.7266030106E-02 after 1572 steps, step: 0.45204E-01 mylbfgs> Energy and RMS force= -1036.150928 0.1299758983E-01 after 1573 steps, step: 0.98068E-01 mylbfgs> Energy and RMS force= -1036.151026 0.6854551401E-02 after 1574 steps, step: 0.44707E-01 mylbfgs> Energy and RMS force= -1036.151104 0.6366961807E-02 after 1575 steps, step: 0.26419E-01 mylbfgs> Energy and RMS force= -1036.151184 0.8397558152E-02 after 1576 steps, step: 0.70228E-01 mylbfgs> Energy and RMS force= -1036.151280 0.1171569995E-01 after 1577 steps, step: 0.43570E-01 mylbfgs> Energy and RMS force= -1036.151398 0.8276872310E-02 after 1578 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.151513 0.7763795266E-02 after 1579 steps, step: 0.60260E-01 mylbfgs> Energy and RMS force= -1036.151623 0.9447587090E-02 after 1580 steps, step: 0.83090E-01 mylbfgs> Energy and RMS force= -1036.151770 0.1095483389E-01 after 1581 steps, step: 0.86133E-01 mylbfgs> Energy and RMS force= -1036.151902 0.9057617371E-02 after 1582 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152049 0.7661250735E-02 after 1583 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152191 0.8762223701E-02 after 1584 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152342 0.8968082439E-02 after 1585 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152464 0.9409022162E-02 after 1586 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152638 0.9950943681E-02 after 1587 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152759 0.1015734499E-01 after 1588 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.152932 0.1002843142E-01 after 1589 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.153072 0.1032576067E-01 after 1590 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.153256 0.1039826446E-01 after 1591 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.153408 0.1074153694E-01 after 1592 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.153609 0.1092536395E-01 after 1593 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.153777 0.1146903975E-01 after 1594 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.153984 0.1177348819E-01 after 1595 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.154176 0.1254898286E-01 after 1596 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.154397 0.1297824743E-01 after 1597 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.154614 0.1388004639E-01 after 1598 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.154853 0.1437140065E-01 after 1599 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.155096 0.1528552778E-01 after 1600 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.155354 0.1586585512E-01 after 1601 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.155622 0.1669144444E-01 after 1602 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.155900 0.1734187998E-01 after 1603 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.156193 0.1809476358E-01 after 1604 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.156493 0.1879953517E-01 after 1605 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.156810 0.1955327738E-01 after 1606 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.157127 0.2030267853E-01 after 1607 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.157479 0.2104185810E-01 after 1608 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.157800 0.2190594935E-01 after 1609 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.158179 0.2259242628E-01 after 1610 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.158522 0.2353627420E-01 after 1611 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.158905 0.2431506870E-01 after 1612 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.159287 0.2526498210E-01 after 1613 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.159691 0.2608608103E-01 after 1614 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.160102 0.2702595327E-01 after 1615 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.160531 0.2788025149E-01 after 1616 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.160968 0.2881067895E-01 after 1617 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.161423 0.2968500893E-01 after 1618 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.161883 0.3064212323E-01 after 1619 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.162365 0.3153131238E-01 after 1620 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.162849 0.3250366756E-01 after 1621 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.163353 0.3339722249E-01 after 1622 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.163866 0.3438778976E-01 after 1623 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.164392 0.3528159484E-01 after 1624 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.164932 0.3629719075E-01 after 1625 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.165483 0.3719781459E-01 after 1626 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.166050 0.3818157437E-01 after 1627 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.166623 0.3914434849E-01 after 1628 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.167225 0.4001611525E-01 after 1629 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.167805 0.4115308116E-01 after 1630 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.168462 0.4173644161E-01 after 1631 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.169039 0.4311053002E-01 after 1632 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.169710 0.4376949760E-01 after 1633 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.170325 0.4505803958E-01 after 1634 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.170998 0.4590392214E-01 after 1635 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.171649 0.4722351621E-01 after 1636 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.172347 0.4806489016E-01 after 1637 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.173014 0.4949772281E-01 after 1638 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.173744 0.5030860348E-01 after 1639 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.174426 0.5175270939E-01 after 1640 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.175183 0.5257645211E-01 after 1641 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.175891 0.5399531798E-01 after 1642 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.176677 0.5477684398E-01 after 1643 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.177419 0.5625206484E-01 after 1644 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.178233 0.5702257217E-01 after 1645 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.179022 0.5848889518E-01 after 1646 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.179859 0.5934916581E-01 after 1647 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.180697 0.6066148856E-01 after 1648 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.181574 0.6142655457E-01 after 1649 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.182425 0.6282513994E-01 after 1650 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.183351 0.6347460105E-01 after 1651 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.184214 0.6521855783E-01 after 1652 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.185182 0.6579042481E-01 after 1653 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.186106 0.6772556187E-01 after 1654 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.187108 0.6832178051E-01 after 1655 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.188127 0.6908012065E-01 after 1656 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.189186 0.6961267446E-01 after 1657 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.190259 0.7067351081E-01 after 1658 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.191371 0.7109917739E-01 after 1659 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.192550 0.7226817599E-01 after 1660 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.193716 0.7264425273E-01 after 1661 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.194967 0.7333769208E-01 after 1662 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.196217 0.7347583298E-01 after 1663 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.197490 0.7504329063E-01 after 1664 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.198840 0.7493292223E-01 after 1665 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.200184 0.7624314681E-01 after 1666 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.201661 0.7600463492E-01 after 1667 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.203080 0.7643526898E-01 after 1668 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.204722 0.7587521392E-01 after 1669 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.206222 0.7644587839E-01 after 1670 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.208076 0.7550406451E-01 after 1671 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.209596 0.7667591498E-01 after 1672 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.211731 0.7544839178E-01 after 1673 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.213370 0.7618213191E-01 after 1674 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.215654 0.7528213506E-01 after 1675 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.217713 0.7576785656E-01 after 1676 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.220194 0.7495194265E-01 after 1677 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.222703 0.7459930115E-01 after 1678 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.225448 0.7367726114E-01 after 1679 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.228379 0.7410383465E-01 after 1680 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.231454 0.7303348151E-01 after 1681 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.234527 0.7348775238E-01 after 1682 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.238054 0.7224834925E-01 after 1683 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.241395 0.7080061277E-01 after 1684 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.245292 0.6911476591E-01 after 1685 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.249343 0.7076224395E-01 after 1686 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.253609 0.6864589634E-01 after 1687 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.258097 0.7246173591E-01 after 1688 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.262899 0.7026545430E-01 after 1689 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.267486 0.7057190709E-01 after 1690 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.273121 0.6847511339E-01 after 1691 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.277544 0.6629261276E-01 after 1692 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.284194 0.6327307672E-01 after 1693 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.288820 0.6366277823E-01 after 1694 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.296183 0.5939730337E-01 after 1695 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.300938 0.6233802544E-01 after 1696 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.308783 0.5758715761E-01 after 1697 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.314145 0.6344636864E-01 after 1698 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.322158 0.5679734866E-01 after 1699 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.327580 0.7176141039E-01 after 1700 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.336326 0.5765539890E-01 after 1701 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.341096 0.6321950478E-01 after 1702 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.348049 0.4971444504E-01 after 1703 steps, step: 0.10000 energy increase: -1036.34804925745 to -1036.34769713904 decreasing step to 0.68928237E-02 mylbfgs> Energy and RMS force= -1036.348930 0.4387668511E-01 after 1704 steps, step: 0.68928E-02 mylbfgs> Energy and RMS force= -1036.354663 0.4605439535E-01 after 1705 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.359154 0.5055544447E-01 after 1706 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.362276 0.5084319285E-01 after 1707 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.365649 0.4789540504E-01 after 1708 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.368866 0.4074459085E-01 after 1709 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.372739 0.4340098021E-01 after 1710 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.376559 0.4366653850E-01 after 1711 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.380063 0.6403146333E-01 after 1712 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.383842 0.5174759195E-01 after 1713 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.386656 0.4167983066E-01 after 1714 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.389091 0.3671124377E-01 after 1715 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.391399 0.2768653366E-01 after 1716 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.393400 0.2350034598E-01 after 1717 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.395124 0.3362953006E-01 after 1718 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.396985 0.3871810674E-01 after 1719 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.398846 0.3731585352E-01 after 1720 steps, step: 0.37272E-01 mylbfgs> Energy and RMS force= -1036.402024 0.4236611920E-01 after 1721 steps, step: 0.95847E-01 mylbfgs> Energy and RMS force= -1036.403828 0.4577202353E-01 after 1722 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.405569 0.3387358192E-01 after 1723 steps, step: 0.82330E-01 mylbfgs> Energy and RMS force= -1036.406949 0.3721250369E-01 after 1724 steps, step: 0.36496E-01 mylbfgs> Energy and RMS force= -1036.409111 0.3332247809E-01 after 1725 steps, step: 0.33823E-01 mylbfgs> Energy and RMS force= -1036.412195 0.3076594048E-01 after 1726 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.413944 0.3603699738E-01 after 1727 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.415747 0.3428735523E-01 after 1728 steps, step: 0.86359E-01 mylbfgs> Energy and RMS force= -1036.418066 0.4076145968E-01 after 1729 steps, step: 0.93399E-01 mylbfgs> Energy and RMS force= -1036.420790 0.3939616279E-01 after 1730 steps, step: 0.64635E-01 mylbfgs> Energy and RMS force= -1036.422675 0.4966321807E-01 after 1731 steps, step: 0.65589E-01 mylbfgs> Energy and RMS force= -1036.424581 0.3313384434E-01 after 1732 steps, step: 0.51607E-01 mylbfgs> Energy and RMS force= -1036.426372 0.3776960289E-01 after 1733 steps, step: 0.36896E-01 mylbfgs> Energy and RMS force= -1036.428213 0.3316429712E-01 after 1734 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.430204 0.4227855661E-01 after 1735 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.431913 0.3398498675E-01 after 1736 steps, step: 0.64427E-01 mylbfgs> Energy and RMS force= -1036.433409 0.3112350262E-01 after 1737 steps, step: 0.28596E-01 mylbfgs> Energy and RMS force= -1036.435039 0.3475844899E-01 after 1738 steps, step: 0.40602E-01 mylbfgs> Energy and RMS force= -1036.436573 0.3015649584E-01 after 1739 steps, step: 0.48930E-01 mylbfgs> Energy and RMS force= -1036.438040 0.2858131179E-01 after 1740 steps, step: 0.31549E-01 mylbfgs> Energy and RMS force= -1036.439501 0.2613120877E-01 after 1741 steps, step: 0.49054E-01 mylbfgs> Energy and RMS force= -1036.440487 0.3377448969E-01 after 1742 steps, step: 0.27276E-01 mylbfgs> Energy and RMS force= -1036.441684 0.2676769311E-01 after 1743 steps, step: 0.43450E-01 mylbfgs> Energy and RMS force= -1036.442800 0.2864236658E-01 after 1744 steps, step: 0.29411E-01 mylbfgs> Energy and RMS force= -1036.443563 0.2683912084E-01 after 1745 steps, step: 0.29518E-01 mylbfgs> Energy and RMS force= -1036.444405 0.2258299442E-01 after 1746 steps, step: 0.17868E-01 mylbfgs> Energy and RMS force= -1036.445150 0.2026561146E-01 after 1747 steps, step: 0.20529E-01 mylbfgs> Energy and RMS force= -1036.445825 0.2094688137E-01 after 1748 steps, step: 0.15113E-01 mylbfgs> Energy and RMS force= -1036.446515 0.2199768813E-01 after 1749 steps, step: 0.21976E-01 mylbfgs> Energy and RMS force= -1036.447201 0.1859192993E-01 after 1750 steps, step: 0.23088E-01 mylbfgs> Energy and RMS force= -1036.447846 0.1947004711E-01 after 1751 steps, step: 0.17566E-01 mylbfgs> Energy and RMS force= -1036.448576 0.2364253387E-01 after 1752 steps, step: 0.13178E-01 mylbfgs> Energy and RMS force= -1036.449280 0.2350275754E-01 after 1753 steps, step: 0.14679E-01 mylbfgs> Energy and RMS force= -1036.449979 0.1908331217E-01 after 1754 steps, step: 0.15879E-01 mylbfgs> Energy and RMS force= -1036.450724 0.2038147444E-01 after 1755 steps, step: 0.14092E-01 mylbfgs> Energy and RMS force= -1036.451360 0.2358832430E-01 after 1756 steps, step: 0.39520E-01 mylbfgs> Energy and RMS force= -1036.452061 0.2027208379E-01 after 1757 steps, step: 0.19513E-01 mylbfgs> Energy and RMS force= -1036.452745 0.1993900203E-01 after 1758 steps, step: 0.32346E-01 mylbfgs> Energy and RMS force= -1036.453309 0.1979333718E-01 after 1759 steps, step: 0.17896E-01 mylbfgs> Energy and RMS force= -1036.453915 0.1959986778E-01 after 1760 steps, step: 0.30797E-01 mylbfgs> Energy and RMS force= -1036.454524 0.2017165184E-01 after 1761 steps, step: 0.31205E-01 mylbfgs> Energy and RMS force= -1036.455030 0.1819924412E-01 after 1762 steps, step: 0.26434E-01 mylbfgs> Energy and RMS force= -1036.455612 0.1761734069E-01 after 1763 steps, step: 0.24095E-01 mylbfgs> Energy and RMS force= -1036.456234 0.2183275237E-01 after 1764 steps, step: 0.29678E-01 mylbfgs> Energy and RMS force= -1036.456739 0.2365863951E-01 after 1765 steps, step: 0.30804E-01 mylbfgs> Energy and RMS force= -1036.457223 0.1522187480E-01 after 1766 steps, step: 0.96524E-02 mylbfgs> Energy and RMS force= -1036.457745 0.1595734471E-01 after 1767 steps, step: 0.10891E-01 mylbfgs> Energy and RMS force= -1036.458221 0.2011980187E-01 after 1768 steps, step: 0.13220E-01 mylbfgs> Energy and RMS force= -1036.458836 0.1963803608E-01 after 1769 steps, step: 0.24352E-01 mylbfgs> Energy and RMS force= -1036.459352 0.1915329096E-01 after 1770 steps, step: 0.22586E-01 mylbfgs> Energy and RMS force= -1036.459794 0.1568810037E-01 after 1771 steps, step: 0.10510E-01 mylbfgs> Energy and RMS force= -1036.460219 0.1626383933E-01 after 1772 steps, step: 0.82868E-02 mylbfgs> Energy and RMS force= -1036.460757 0.2067344589E-01 after 1773 steps, step: 0.13875E-01 mylbfgs> Energy and RMS force= -1036.461306 0.1840743905E-01 after 1774 steps, step: 0.15145E-01 mylbfgs> Energy and RMS force= -1036.461807 0.1572597916E-01 after 1775 steps, step: 0.11890E-01 mylbfgs> Energy and RMS force= -1036.462336 0.1839608777E-01 after 1776 steps, step: 0.17910E-01 mylbfgs> Energy and RMS force= -1036.462847 0.2052217594E-01 after 1777 steps, step: 0.17811E-01 mylbfgs> Energy and RMS force= -1036.463406 0.1649285848E-01 after 1778 steps, step: 0.12237E-01 mylbfgs> Energy and RMS force= -1036.464050 0.1863813618E-01 after 1779 steps, step: 0.19689E-01 mylbfgs> Energy and RMS force= -1036.464531 0.2221016366E-01 after 1780 steps, step: 0.17046E-01 mylbfgs> Energy and RMS force= -1036.465039 0.1611055416E-01 after 1781 steps, step: 0.10128E-01 mylbfgs> Energy and RMS force= -1036.465636 0.1677968876E-01 after 1782 steps, step: 0.18943E-01 mylbfgs> Energy and RMS force= -1036.465991 0.2008107058E-01 after 1783 steps, step: 0.12154E-01 mylbfgs> Energy and RMS force= -1036.466400 0.1575181010E-01 after 1784 steps, step: 0.10551E-01 mylbfgs> Energy and RMS force= -1036.467000 0.1943811988E-01 after 1785 steps, step: 0.25171E-01 mylbfgs> Energy and RMS force= -1036.467321 0.2035624313E-01 after 1786 steps, step: 0.12365E-01 mylbfgs> Energy and RMS force= -1036.467621 0.1425311032E-01 after 1787 steps, step: 0.77713E-02 mylbfgs> Energy and RMS force= -1036.468187 0.1424851212E-01 after 1788 steps, step: 0.20505E-01 mylbfgs> Energy and RMS force= -1036.468506 0.1705129327E-01 after 1789 steps, step: 0.15045E-01 mylbfgs> Energy and RMS force= -1036.469013 0.1528828974E-01 after 1790 steps, step: 0.24363E-01 mylbfgs> Energy and RMS force= -1036.469480 0.2216389395E-01 after 1791 steps, step: 0.26242E-01 mylbfgs> Energy and RMS force= -1036.469934 0.1525467398E-01 after 1792 steps, step: 0.13169E-01 mylbfgs> Energy and RMS force= -1036.470321 0.1457379911E-01 after 1793 steps, step: 0.96563E-02 mylbfgs> Energy and RMS force= -1036.470869 0.1791715141E-01 after 1794 steps, step: 0.18833E-01 mylbfgs> Energy and RMS force= -1036.471233 0.2543710607E-01 after 1795 steps, step: 0.31046E-01 mylbfgs> Energy and RMS force= -1036.471658 0.1308090280E-01 after 1796 steps, step: 0.79773E-02 mylbfgs> Energy and RMS force= -1036.471985 0.1197907060E-01 after 1797 steps, step: 0.12460E-01 mylbfgs> Energy and RMS force= -1036.472303 0.1436553247E-01 after 1798 steps, step: 0.13845E-01 mylbfgs> Energy and RMS force= -1036.472669 0.2235992374E-01 after 1799 steps, step: 0.26783E-01 mylbfgs> Energy and RMS force= -1036.473092 0.1402228487E-01 after 1800 steps, step: 0.12166E-01 mylbfgs> Energy and RMS force= -1036.473426 0.1325478116E-01 after 1801 steps, step: 0.12845E-01 mylbfgs> Energy and RMS force= -1036.473796 0.1611740998E-01 after 1802 steps, step: 0.13325E-01 mylbfgs> Energy and RMS force= -1036.474173 0.1875954651E-01 after 1803 steps, step: 0.19784E-01 mylbfgs> Energy and RMS force= -1036.474553 0.1290399425E-01 after 1804 steps, step: 0.15794E-01 mylbfgs> Energy and RMS force= -1036.474924 0.1285877660E-01 after 1805 steps, step: 0.21348E-01 mylbfgs> Energy and RMS force= -1036.475233 0.1653580391E-01 after 1806 steps, step: 0.15301E-01 mylbfgs> Energy and RMS force= -1036.475623 0.1382144299E-01 after 1807 steps, step: 0.19442E-01 mylbfgs> Energy and RMS force= -1036.475965 0.1383864006E-01 after 1808 steps, step: 0.12656E-01 mylbfgs> Energy and RMS force= -1036.476293 0.1310577578E-01 after 1809 steps, step: 0.10739E-01 mylbfgs> Energy and RMS force= -1036.476649 0.1524190004E-01 after 1810 steps, step: 0.13207E-01 mylbfgs> Energy and RMS force= -1036.477015 0.1623491409E-01 after 1811 steps, step: 0.18991E-01 mylbfgs> Energy and RMS force= -1036.477344 0.1264182965E-01 after 1812 steps, step: 0.16188E-01 mylbfgs> Energy and RMS force= -1036.477661 0.1272478591E-01 after 1813 steps, step: 0.14006E-01 mylbfgs> Energy and RMS force= -1036.477930 0.1524032661E-01 after 1814 steps, step: 0.14673E-01 mylbfgs> Energy and RMS force= -1036.478214 0.1135655675E-01 after 1815 steps, step: 0.82139E-02 mylbfgs> Energy and RMS force= -1036.478478 0.1137525441E-01 after 1816 steps, step: 0.94265E-02 mylbfgs> Energy and RMS force= -1036.478721 0.1370667419E-01 after 1817 steps, step: 0.79714E-02 mylbfgs> Energy and RMS force= -1036.479004 0.1261633985E-01 after 1818 steps, step: 0.94835E-02 mylbfgs> Energy and RMS force= -1036.479333 0.1298939276E-01 after 1819 steps, step: 0.16003E-01 mylbfgs> Energy and RMS force= -1036.479645 0.1508412253E-01 after 1820 steps, step: 0.15031E-01 mylbfgs> Energy and RMS force= -1036.479975 0.1350692061E-01 after 1821 steps, step: 0.15859E-01 mylbfgs> Energy and RMS force= -1036.480360 0.1451793541E-01 after 1822 steps, step: 0.17824E-01 mylbfgs> Energy and RMS force= -1036.480673 0.1601249392E-01 after 1823 steps, step: 0.16559E-01 mylbfgs> Energy and RMS force= -1036.480956 0.1242435216E-01 after 1824 steps, step: 0.78051E-02 mylbfgs> Energy and RMS force= -1036.481301 0.1251023555E-01 after 1825 steps, step: 0.13941E-01 mylbfgs> Energy and RMS force= -1036.481559 0.1778495749E-01 after 1826 steps, step: 0.18101E-01 mylbfgs> Energy and RMS force= -1036.481851 0.1245351882E-01 after 1827 steps, step: 0.10881E-01 mylbfgs> Energy and RMS force= -1036.482197 0.1204916220E-01 after 1828 steps, step: 0.15693E-01 mylbfgs> Energy and RMS force= -1036.482417 0.1417486914E-01 after 1829 steps, step: 0.11956E-01 mylbfgs> Energy and RMS force= -1036.482670 0.1124282040E-01 after 1830 steps, step: 0.99759E-02 mylbfgs> Energy and RMS force= -1036.482916 0.1178509514E-01 after 1831 steps, step: 0.10168E-01 mylbfgs> Energy and RMS force= -1036.483118 0.1190498121E-01 after 1832 steps, step: 0.77677E-02 mylbfgs> Energy and RMS force= -1036.483317 0.1061443827E-01 after 1833 steps, step: 0.76523E-02 mylbfgs> Energy and RMS force= -1036.483553 0.1364846162E-01 after 1834 steps, step: 0.14397E-01 mylbfgs> Energy and RMS force= -1036.483757 0.1226661510E-01 after 1835 steps, step: 0.94002E-02 mylbfgs> Energy and RMS force= -1036.483955 0.1072218566E-01 after 1836 steps, step: 0.69709E-02 mylbfgs> Energy and RMS force= -1036.484232 0.1293893060E-01 after 1837 steps, step: 0.13664E-01 mylbfgs> Energy and RMS force= -1036.484393 0.1741449260E-01 after 1838 steps, step: 0.11155E-01 mylbfgs> Energy and RMS force= -1036.484578 0.1005093785E-01 after 1839 steps, step: 0.42149E-02 mylbfgs> Energy and RMS force= -1036.484789 0.8802503674E-02 after 1840 steps, step: 0.59389E-02 mylbfgs> Energy and RMS force= -1036.484942 0.1002182355E-01 after 1841 steps, step: 0.69317E-02 mylbfgs> Energy and RMS force= -1036.485103 0.1902499713E-01 after 1842 steps, step: 0.16659E-01 mylbfgs> Energy and RMS force= -1036.485320 0.8866779865E-02 after 1843 steps, step: 0.60961E-02 mylbfgs> Energy and RMS force= -1036.485449 0.8513763292E-02 after 1844 steps, step: 0.38185E-02 mylbfgs> Energy and RMS force= -1036.485639 0.1037156702E-01 after 1845 steps, step: 0.62737E-02 mylbfgs> Energy and RMS force= -1036.485797 0.2003240333E-01 after 1846 steps, step: 0.13109E-01 mylbfgs> Energy and RMS force= -1036.486030 0.9703456622E-02 after 1847 steps, step: 0.60184E-02 mylbfgs> Energy and RMS force= -1036.486197 0.8473418865E-02 after 1848 steps, step: 0.61416E-02 mylbfgs> Energy and RMS force= -1036.486371 0.1077710840E-01 after 1849 steps, step: 0.85539E-02 mylbfgs> Energy and RMS force= -1036.486560 0.1703573002E-01 after 1850 steps, step: 0.13073E-01 mylbfgs> Energy and RMS force= -1036.486784 0.1013388729E-01 after 1851 steps, step: 0.98547E-02 mylbfgs> Energy and RMS force= -1036.486960 0.8627319322E-02 after 1852 steps, step: 0.61318E-02 mylbfgs> Energy and RMS force= -1036.487130 0.1111455379E-01 after 1853 steps, step: 0.80859E-02 mylbfgs> Energy and RMS force= -1036.487291 0.1268823123E-01 after 1854 steps, step: 0.90084E-02 mylbfgs> Energy and RMS force= -1036.487464 0.9069927526E-02 after 1855 steps, step: 0.69473E-02 mylbfgs> Energy and RMS force= -1036.487641 0.8587487962E-02 after 1856 steps, step: 0.88277E-02 mylbfgs> Energy and RMS force= -1036.487786 0.1092560008E-01 after 1857 steps, step: 0.78122E-02 mylbfgs> Energy and RMS force= -1036.487964 0.1016948334E-01 after 1858 steps, step: 0.85252E-02 mylbfgs> Energy and RMS force= -1036.488138 0.1009223263E-01 after 1859 steps, step: 0.12523E-01 mylbfgs> Energy and RMS force= -1036.488291 0.9383497885E-02 after 1860 steps, step: 0.12173E-01 mylbfgs> Energy and RMS force= -1036.488433 0.9296540754E-02 after 1861 steps, step: 0.91161E-02 mylbfgs> Energy and RMS force= -1036.488625 0.1043995981E-01 after 1862 steps, step: 0.18817E-01 mylbfgs> Energy and RMS force= -1036.488789 0.1244820163E-01 after 1863 steps, step: 0.18381E-01 mylbfgs> Energy and RMS force= -1036.488944 0.9105929388E-02 after 1864 steps, step: 0.90686E-02 mylbfgs> Energy and RMS force= -1036.489136 0.9697143279E-02 after 1865 steps, step: 0.10784E-01 mylbfgs> Energy and RMS force= -1036.489322 0.1284942013E-01 after 1866 steps, step: 0.15448E-01 mylbfgs> Energy and RMS force= -1036.489555 0.1116703537E-01 after 1867 steps, step: 0.20358E-01 mylbfgs> Energy and RMS force= -1036.489758 0.1049835130E-01 after 1868 steps, step: 0.17218E-01 mylbfgs> Energy and RMS force= -1036.489965 0.1062894264E-01 after 1869 steps, step: 0.15850E-01 mylbfgs> Energy and RMS force= -1036.490175 0.1190580664E-01 after 1870 steps, step: 0.19170E-01 mylbfgs> Energy and RMS force= -1036.490401 0.1277325087E-01 after 1871 steps, step: 0.25844E-01 mylbfgs> Energy and RMS force= -1036.490592 0.9303345765E-02 after 1872 steps, step: 0.12158E-01 mylbfgs> Energy and RMS force= -1036.490761 0.9364826308E-02 after 1873 steps, step: 0.12398E-01 mylbfgs> Energy and RMS force= -1036.490929 0.1192036838E-01 after 1874 steps, step: 0.13337E-01 mylbfgs> Energy and RMS force= -1036.491095 0.9718682613E-02 after 1875 steps, step: 0.12913E-01 mylbfgs> Energy and RMS force= -1036.491232 0.8262691325E-02 after 1876 steps, step: 0.91324E-02 mylbfgs> Energy and RMS force= -1036.491394 0.9680772538E-02 after 1877 steps, step: 0.85753E-02 mylbfgs> Energy and RMS force= -1036.491539 0.1291938173E-01 after 1878 steps, step: 0.11053E-01 mylbfgs> Energy and RMS force= -1036.491703 0.8784698897E-02 after 1879 steps, step: 0.87099E-02 mylbfgs> Energy and RMS force= -1036.491880 0.8952787599E-02 after 1880 steps, step: 0.99293E-02 mylbfgs> Energy and RMS force= -1036.492007 0.1063305182E-01 after 1881 steps, step: 0.81417E-02 mylbfgs> Energy and RMS force= -1036.492175 0.9242447131E-02 after 1882 steps, step: 0.83955E-02 mylbfgs> Energy and RMS force= -1036.492352 0.1316840284E-01 after 1883 steps, step: 0.12216E-01 mylbfgs> Energy and RMS force= -1036.492515 0.9599369907E-02 after 1884 steps, step: 0.80951E-02 mylbfgs> Energy and RMS force= -1036.492662 0.9670306394E-02 after 1885 steps, step: 0.50582E-02 mylbfgs> Energy and RMS force= -1036.492911 0.1304695078E-01 after 1886 steps, step: 0.15990E-01 mylbfgs> Energy and RMS force= -1036.493075 0.1895768089E-01 after 1887 steps, step: 0.20576E-01 mylbfgs> Energy and RMS force= -1036.493281 0.1000103952E-01 after 1888 steps, step: 0.41988E-02 mylbfgs> Energy and RMS force= -1036.493484 0.9224936283E-02 after 1889 steps, step: 0.10788E-01 mylbfgs> Energy and RMS force= -1036.493657 0.1072480820E-01 after 1890 steps, step: 0.11810E-01 mylbfgs> Energy and RMS force= -1036.493875 0.2052320626E-01 after 1891 steps, step: 0.34420E-01 mylbfgs> Energy and RMS force= -1036.494145 0.1039479007E-01 after 1892 steps, step: 0.17474E-01 mylbfgs> Energy and RMS force= -1036.494292 0.7939476419E-02 after 1893 steps, step: 0.49768E-02 mylbfgs> Energy and RMS force= -1036.494486 0.1054521396E-01 after 1894 steps, step: 0.14988E-01 mylbfgs> Energy and RMS force= -1036.494659 0.1474758436E-01 after 1895 steps, step: 0.18647E-01 mylbfgs> Energy and RMS force= -1036.494863 0.1042339528E-01 after 1896 steps, step: 0.14872E-01 mylbfgs> Energy and RMS force= -1036.495103 0.9798692895E-02 after 1897 steps, step: 0.21423E-01 mylbfgs> Energy and RMS force= -1036.495267 0.1271709778E-01 after 1898 steps, step: 0.14392E-01 mylbfgs> Energy and RMS force= -1036.495474 0.1100390057E-01 after 1899 steps, step: 0.10044E-01 mylbfgs> Energy and RMS force= -1036.495755 0.1475997592E-01 after 1900 steps, step: 0.24276E-01 mylbfgs> Energy and RMS force= -1036.495942 0.1329259331E-01 after 1901 steps, step: 0.10387E-01 mylbfgs> Energy and RMS force= -1036.496092 0.9786473028E-02 after 1902 steps, step: 0.36479E-02 mylbfgs> Energy and RMS force= -1036.496382 0.9389276903E-02 after 1903 steps, step: 0.15100E-01 mylbfgs> Energy and RMS force= -1036.496574 0.1469487938E-01 after 1904 steps, step: 0.18751E-01 mylbfgs> Energy and RMS force= -1036.496809 0.1064220572E-01 after 1905 steps, step: 0.20360E-01 mylbfgs> Energy and RMS force= -1036.497049 0.1029150318E-01 after 1906 steps, step: 0.21513E-01 mylbfgs> Energy and RMS force= -1036.497255 0.1268273425E-01 after 1907 steps, step: 0.16065E-01 mylbfgs> Energy and RMS force= -1036.497472 0.1123655185E-01 after 1908 steps, step: 0.10592E-01 mylbfgs> Energy and RMS force= -1036.497766 0.1156593326E-01 after 1909 steps, step: 0.15618E-01 mylbfgs> Energy and RMS force= -1036.497972 0.1624484961E-01 after 1910 steps, step: 0.15268E-01 mylbfgs> Energy and RMS force= -1036.498196 0.1110538440E-01 after 1911 steps, step: 0.98045E-02 mylbfgs> Energy and RMS force= -1036.498501 0.1025513186E-01 after 1912 steps, step: 0.20337E-01 mylbfgs> Energy and RMS force= -1036.498709 0.1446213011E-01 after 1913 steps, step: 0.17297E-01 mylbfgs> Energy and RMS force= -1036.498966 0.1053329790E-01 after 1914 steps, step: 0.17789E-01 mylbfgs> Energy and RMS force= -1036.499210 0.1083754782E-01 after 1915 steps, step: 0.14994E-01 mylbfgs> Energy and RMS force= -1036.499421 0.1188260910E-01 after 1916 steps, step: 0.12884E-01 mylbfgs> Energy and RMS force= -1036.499615 0.1032845471E-01 after 1917 steps, step: 0.79951E-02 mylbfgs> Energy and RMS force= -1036.499886 0.1113945946E-01 after 1918 steps, step: 0.16046E-01 mylbfgs> Energy and RMS force= -1036.500103 0.1488684298E-01 after 1919 steps, step: 0.18316E-01 mylbfgs> Energy and RMS force= -1036.500341 0.1165510190E-01 after 1920 steps, step: 0.14143E-01 mylbfgs> Energy and RMS force= -1036.500656 0.1115580319E-01 after 1921 steps, step: 0.22729E-01 mylbfgs> Energy and RMS force= -1036.500877 0.1559731327E-01 after 1922 steps, step: 0.16169E-01 mylbfgs> Energy and RMS force= -1036.501135 0.1186555210E-01 after 1923 steps, step: 0.94692E-02 mylbfgs> Energy and RMS force= -1036.501506 0.1266147009E-01 after 1924 steps, step: 0.18868E-01 mylbfgs> Energy and RMS force= -1036.501738 0.1748316961E-01 after 1925 steps, step: 0.19181E-01 mylbfgs> Energy and RMS force= -1036.501986 0.1186231309E-01 after 1926 steps, step: 0.11559E-01 mylbfgs> Energy and RMS force= -1036.502347 0.1111554379E-01 after 1927 steps, step: 0.27113E-01 mylbfgs> Energy and RMS force= -1036.502559 0.1431452335E-01 after 1928 steps, step: 0.19285E-01 mylbfgs> Energy and RMS force= -1036.502847 0.1159119854E-01 after 1929 steps, step: 0.21413E-01 mylbfgs> Energy and RMS force= -1036.503121 0.1697955269E-01 after 1930 steps, step: 0.23665E-01 mylbfgs> Energy and RMS force= -1036.503369 0.1129802716E-01 after 1931 steps, step: 0.13539E-01 mylbfgs> Energy and RMS force= -1036.503554 0.1014734281E-01 after 1932 steps, step: 0.49199E-02 mylbfgs> Energy and RMS force= -1036.503854 0.1403729440E-01 after 1933 steps, step: 0.17783E-01 mylbfgs> Energy and RMS force= -1036.504053 0.1853054987E-01 after 1934 steps, step: 0.25292E-01 mylbfgs> Energy and RMS force= -1036.504269 0.1127926825E-01 after 1935 steps, step: 0.97922E-02 mylbfgs> Energy and RMS force= -1036.504560 0.1006322708E-01 after 1936 steps, step: 0.23857E-01 mylbfgs> Energy and RMS force= -1036.504779 0.1201947974E-01 after 1937 steps, step: 0.18722E-01 mylbfgs> Energy and RMS force= -1036.505069 0.2190412426E-01 after 1938 steps, step: 0.46003E-01 mylbfgs> Energy and RMS force= -1036.505405 0.1195160319E-01 after 1939 steps, step: 0.10703E-01 mylbfgs> Energy and RMS force= -1036.505606 0.1003129191E-01 after 1940 steps, step: 0.41328E-02 mylbfgs> Energy and RMS force= -1036.505879 0.1204201026E-01 after 1941 steps, step: 0.11207E-01 mylbfgs> Energy and RMS force= -1036.506107 0.1985719937E-01 after 1942 steps, step: 0.25708E-01 mylbfgs> Energy and RMS force= -1036.506378 0.1137290752E-01 after 1943 steps, step: 0.16124E-01 mylbfgs> Energy and RMS force= -1036.506630 0.9893809398E-02 after 1944 steps, step: 0.18810E-01 mylbfgs> Energy and RMS force= -1036.506842 0.1212526185E-01 after 1945 steps, step: 0.17619E-01 mylbfgs> Energy and RMS force= -1036.507117 0.2053808772E-01 after 1946 steps, step: 0.30627E-01 mylbfgs> Energy and RMS force= -1036.507426 0.1167817752E-01 after 1947 steps, step: 0.11723E-01 mylbfgs> Energy and RMS force= -1036.507658 0.1051607206E-01 after 1948 steps, step: 0.64246E-02 mylbfgs> Energy and RMS force= -1036.507933 0.1239200181E-01 after 1949 steps, step: 0.12140E-01 mylbfgs> Energy and RMS force= -1036.508155 0.2198077893E-01 after 1950 steps, step: 0.27148E-01 mylbfgs> Energy and RMS force= -1036.508446 0.1087060978E-01 after 1951 steps, step: 0.14643E-01 mylbfgs> Energy and RMS force= -1036.508656 0.8994505806E-02 after 1952 steps, step: 0.12699E-01 mylbfgs> Energy and RMS force= -1036.508850 0.1124060323E-01 after 1953 steps, step: 0.16478E-01 mylbfgs> Energy and RMS force= -1036.509065 0.1964629301E-01 after 1954 steps, step: 0.23845E-01 mylbfgs> Energy and RMS force= -1036.509333 0.1045258379E-01 after 1955 steps, step: 0.12046E-01 mylbfgs> Energy and RMS force= -1036.509529 0.8866646202E-02 after 1956 steps, step: 0.77245E-02 mylbfgs> Energy and RMS force= -1036.509733 0.1134833913E-01 after 1957 steps, step: 0.10731E-01 mylbfgs> Energy and RMS force= -1036.509915 0.1817003179E-01 after 1958 steps, step: 0.19619E-01 mylbfgs> Energy and RMS force= -1036.510138 0.1016167672E-01 after 1959 steps, step: 0.12579E-01 mylbfgs> Energy and RMS force= -1036.510358 0.9205555728E-02 after 1960 steps, step: 0.15034E-01 mylbfgs> Energy and RMS force= -1036.510550 0.1175792728E-01 after 1961 steps, step: 0.16825E-01 mylbfgs> Energy and RMS force= -1036.510855 0.1881784597E-01 after 1962 steps, step: 0.28072E-01 mylbfgs> Energy and RMS force= -1036.511182 0.1359513752E-01 after 1963 steps, step: 0.23595E-01 mylbfgs> Energy and RMS force= -1036.511445 0.1043783385E-01 after 1964 steps, step: 0.13853E-01 mylbfgs> Energy and RMS force= -1036.511799 0.1460603256E-01 after 1965 steps, step: 0.11938E-01 mylbfgs> Energy and RMS force= -1036.512084 0.1812371092E-01 after 1966 steps, step: 0.22673E-01 mylbfgs> Energy and RMS force= -1036.512458 0.1444219442E-01 after 1967 steps, step: 0.26919E-01 mylbfgs> Energy and RMS force= -1036.512964 0.1779783794E-01 after 1968 steps, step: 0.46347E-01 mylbfgs> Energy and RMS force= -1036.513273 0.1902697476E-01 after 1969 steps, step: 0.28701E-01 mylbfgs> Energy and RMS force= -1036.513551 0.1395012049E-01 after 1970 steps, step: 0.81689E-02 mylbfgs> Energy and RMS force= -1036.514065 0.1167031059E-01 after 1971 steps, step: 0.16757E-01 mylbfgs> Energy and RMS force= -1036.514366 0.1568290870E-01 after 1972 steps, step: 0.28566E-01 mylbfgs> Energy and RMS force= -1036.514811 0.1403753991E-01 after 1973 steps, step: 0.33789E-01 mylbfgs> Energy and RMS force= -1036.515203 0.2073704003E-01 after 1974 steps, step: 0.43995E-01 mylbfgs> Energy and RMS force= -1036.515589 0.1258094976E-01 after 1975 steps, step: 0.19962E-01 mylbfgs> Energy and RMS force= -1036.515902 0.1217933845E-01 after 1976 steps, step: 0.12036E-01 mylbfgs> Energy and RMS force= -1036.516320 0.1604786857E-01 after 1977 steps, step: 0.28521E-01 mylbfgs> Energy and RMS force= -1036.516696 0.2337926031E-01 after 1978 steps, step: 0.49494E-01 mylbfgs> Energy and RMS force= -1036.517099 0.1317758921E-01 after 1979 steps, step: 0.15076E-01 mylbfgs> Energy and RMS force= -1036.517461 0.1189572300E-01 after 1980 steps, step: 0.24320E-01 mylbfgs> Energy and RMS force= -1036.517782 0.1405613816E-01 after 1981 steps, step: 0.20847E-01 mylbfgs> Energy and RMS force= -1036.518118 0.2918825394E-01 after 1982 steps, step: 0.48480E-01 mylbfgs> Energy and RMS force= -1036.518609 0.1303435093E-01 after 1983 steps, step: 0.20350E-01 mylbfgs> Energy and RMS force= -1036.518892 0.1175588945E-01 after 1984 steps, step: 0.73923E-02 mylbfgs> Energy and RMS force= -1036.519279 0.1485553444E-01 after 1985 steps, step: 0.27228E-01 mylbfgs> Energy and RMS force= -1036.519734 0.2385345673E-01 after 1986 steps, step: 0.32993E-01 mylbfgs> Energy and RMS force= -1036.520263 0.1519892492E-01 after 1987 steps, step: 0.40434E-01 mylbfgs> Energy and RMS force= -1036.520703 0.1256033357E-01 after 1988 steps, step: 0.42183E-01 mylbfgs> Energy and RMS force= -1036.521184 0.1859391095E-01 after 1989 steps, step: 0.27019E-01 mylbfgs> Energy and RMS force= -1036.521656 0.2001494341E-01 after 1990 steps, step: 0.31144E-01 mylbfgs> Energy and RMS force= -1036.522181 0.1460485889E-01 after 1991 steps, step: 0.30303E-01 mylbfgs> Energy and RMS force= -1036.522738 0.1592821844E-01 after 1992 steps, step: 0.25115E-01 mylbfgs> Energy and RMS force= -1036.523136 0.1991821600E-01 after 1993 steps, step: 0.29335E-01 mylbfgs> Energy and RMS force= -1036.523572 0.1520343709E-01 after 1994 steps, step: 0.20288E-01 mylbfgs> Energy and RMS force= -1036.524157 0.1592793755E-01 after 1995 steps, step: 0.49194E-01 mylbfgs> Energy and RMS force= -1036.524485 0.1971590937E-01 after 1996 steps, step: 0.19956E-01 mylbfgs> Energy and RMS force= -1036.524806 0.1448940115E-01 after 1997 steps, step: 0.10825E-01 mylbfgs> Energy and RMS force= -1036.525394 0.1344264030E-01 after 1998 steps, step: 0.33587E-01 mylbfgs> Energy and RMS force= -1036.525721 0.1787071139E-01 after 1999 steps, step: 0.19834E-01 mylbfgs> Energy and RMS force= -1036.526166 0.1567969106E-01 after 2000 steps, step: 0.24884E-01 mylbfgs> Energy and RMS force= -1036.526664 0.2759772458E-01 after 2001 steps, step: 0.68449E-01 mylbfgs> Energy and RMS force= -1036.527170 0.1440697477E-01 after 2002 steps, step: 0.19545E-01 mylbfgs> Energy and RMS force= -1036.527456 0.1296079317E-01 after 2003 steps, step: 0.99367E-02 mylbfgs> Energy and RMS force= -1036.528022 0.1489320693E-01 after 2004 steps, step: 0.29578E-01 mylbfgs> Energy and RMS force= -1036.528274 0.3043503240E-01 after 2005 steps, step: 0.65139E-01 mylbfgs> Energy and RMS force= -1036.528750 0.1383218757E-01 after 2006 steps, step: 0.10941E-01 mylbfgs> Energy and RMS force= -1036.529091 0.1148674350E-01 after 2007 steps, step: 0.16569E-01 mylbfgs> Energy and RMS force= -1036.529427 0.1463966415E-01 after 2008 steps, step: 0.23409E-01 mylbfgs> Energy and RMS force= -1036.529949 0.2241503024E-01 after 2009 steps, step: 0.50571E-01 mylbfgs> Energy and RMS force= -1036.530515 0.1957186806E-01 after 2010 steps, step: 0.53832E-01 mylbfgs> Energy and RMS force= -1036.530997 0.1376670178E-01 after 2011 steps, step: 0.19198E-01 mylbfgs> Energy and RMS force= -1036.531570 0.1636921301E-01 after 2012 steps, step: 0.31263E-01 mylbfgs> Energy and RMS force= -1036.532065 0.2101103816E-01 after 2013 steps, step: 0.23775E-01 mylbfgs> Energy and RMS force= -1036.532799 0.1698722823E-01 after 2014 steps, step: 0.42926E-01 mylbfgs> Energy and RMS force= -1036.533440 0.2866452480E-01 after 2015 steps, step: 0.82245E-01 mylbfgs> Energy and RMS force= -1036.534014 0.2046422321E-01 after 2016 steps, step: 0.27879E-01 mylbfgs> Energy and RMS force= -1036.534402 0.1534235369E-01 after 2017 steps, step: 0.75533E-02 mylbfgs> Energy and RMS force= -1036.534975 0.1537845639E-01 after 2018 steps, step: 0.30614E-01 mylbfgs> Energy and RMS force= -1036.535359 0.3515043292E-01 after 2019 steps, step: 0.41155E-01 mylbfgs> Energy and RMS force= -1036.535891 0.1843937962E-01 after 2020 steps, step: 0.18816E-01 mylbfgs> Energy and RMS force= -1036.536367 0.1507481051E-01 after 2021 steps, step: 0.55606E-01 mylbfgs> Energy and RMS force= -1036.536776 0.1922927920E-01 after 2022 steps, step: 0.23440E-01 mylbfgs> Energy and RMS force= -1036.537446 0.2787489510E-01 after 2023 steps, step: 0.92105E-01 mylbfgs> Energy and RMS force= -1036.538053 0.3599380109E-01 after 2024 steps, step: 0.45288E-01 mylbfgs> Energy and RMS force= -1036.538721 0.1909749978E-01 after 2025 steps, step: 0.30922E-01 mylbfgs> Energy and RMS force= -1036.539247 0.1854301944E-01 after 2026 steps, step: 0.23317E-01 mylbfgs> Energy and RMS force= -1036.539980 0.2258430432E-01 after 2027 steps, step: 0.36878E-01 mylbfgs> Energy and RMS force= -1036.541041 0.3150967307E-01 after 2028 steps, step: 0.97516E-01 mylbfgs> Energy and RMS force= -1036.541952 0.2885642818E-01 after 2029 steps, step: 0.98283E-01 mylbfgs> Energy and RMS force= -1036.542628 0.2625398589E-01 after 2030 steps, step: 0.34153E-01 mylbfgs> Energy and RMS force= -1036.543296 0.2129435409E-01 after 2031 steps, step: 0.27741E-01 mylbfgs> Energy and RMS force= -1036.544018 0.2260854121E-01 after 2032 steps, step: 0.43662E-01 mylbfgs> Energy and RMS force= -1036.544856 0.4766132676E-01 after 2033 steps, step: 0.98990E-01 mylbfgs> Energy and RMS force= -1036.545900 0.2434360956E-01 after 2034 steps, step: 0.34962E-01 mylbfgs> Energy and RMS force= -1036.546569 0.2147162166E-01 after 2035 steps, step: 0.26998E-01 mylbfgs> Energy and RMS force= -1036.547474 0.2434490548E-01 after 2036 steps, step: 0.49055E-01 mylbfgs> Energy and RMS force= -1036.548457 0.4770545626E-01 after 2037 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.549682 0.2739183784E-01 after 2038 steps, step: 0.79813E-01 mylbfgs> Energy and RMS force= -1036.550621 0.2088567542E-01 after 2039 steps, step: 0.44126E-01 mylbfgs> Energy and RMS force= -1036.551713 0.2889184232E-01 after 2040 steps, step: 0.81492E-01 mylbfgs> Energy and RMS force= -1036.552486 0.5045778900E-01 after 2041 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.553559 0.2649767511E-01 after 2042 steps, step: 0.33807E-01 mylbfgs> Energy and RMS force= -1036.554540 0.2288208495E-01 after 2043 steps, step: 0.55959E-01 mylbfgs> Energy and RMS force= -1036.555353 0.2501449656E-01 after 2044 steps, step: 0.53003E-01 mylbfgs> Energy and RMS force= -1036.556480 0.2840901338E-01 after 2045 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.557773 0.2573473338E-01 after 2046 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.558822 0.2307221331E-01 after 2047 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.559772 0.3237437278E-01 after 2048 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.560791 0.2906045432E-01 after 2049 steps, step: 0.64761E-01 mylbfgs> Energy and RMS force= -1036.561837 0.2436546344E-01 after 2050 steps, step: 0.80187E-01 mylbfgs> Energy and RMS force= -1036.563208 0.3245626229E-01 after 2051 steps, step: 0.67835E-01 mylbfgs> Energy and RMS force= -1036.564010 0.2593259863E-01 after 2052 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.565125 0.2373049717E-01 after 2053 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.566019 0.2378346947E-01 after 2054 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.567237 0.2550971447E-01 after 2055 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.568276 0.2373298860E-01 after 2056 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.569151 0.2400567701E-01 after 2057 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.570202 0.2151449538E-01 after 2058 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.571084 0.2253536557E-01 after 2059 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.572034 0.2124383060E-01 after 2060 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.572951 0.2312488434E-01 after 2061 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.573844 0.2055998590E-01 after 2062 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.574892 0.2328117231E-01 after 2063 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.575584 0.2144939526E-01 after 2064 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.576734 0.2087838078E-01 after 2065 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.577462 0.2236813245E-01 after 2066 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.578427 0.2203125942E-01 after 2067 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.579331 0.3337980049E-01 after 2068 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.580401 0.2967612324E-01 after 2069 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.581500 0.3076327976E-01 after 2070 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.582610 0.2638992019E-01 after 2071 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.583782 0.2575365058E-01 after 2072 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.584882 0.2411787666E-01 after 2073 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.585952 0.2359988519E-01 after 2074 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.587053 0.2348631099E-01 after 2075 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.588098 0.2317019690E-01 after 2076 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.589065 0.2433759247E-01 after 2077 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.590243 0.2454764997E-01 after 2078 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.591172 0.2531426366E-01 after 2079 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.592234 0.2588371830E-01 after 2080 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.593383 0.2856880207E-01 after 2081 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.594316 0.2926733037E-01 after 2082 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.595533 0.3075848043E-01 after 2083 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.596584 0.3151021887E-01 after 2084 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.597705 0.3260663963E-01 after 2085 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.598844 0.3342225122E-01 after 2086 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.600058 0.3469560290E-01 after 2087 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.601248 0.3549495839E-01 after 2088 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.602486 0.3763302103E-01 after 2089 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.603783 0.3837772092E-01 after 2090 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.605081 0.3998305587E-01 after 2091 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.606452 0.4080875852E-01 after 2092 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.607899 0.4239600882E-01 after 2093 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.609341 0.4337897375E-01 after 2094 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.610774 0.4465658557E-01 after 2095 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.612201 0.4615312727E-01 after 2096 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.613706 0.4769092935E-01 after 2097 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.615238 0.4935514371E-01 after 2098 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.616877 0.5100268708E-01 after 2099 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.618469 0.5290992223E-01 after 2100 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.620154 0.5472735893E-01 after 2101 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.621969 0.5707603092E-01 after 2102 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.623791 0.5832929137E-01 after 2103 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.625637 0.6014016998E-01 after 2104 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.627669 0.6172969044E-01 after 2105 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.629520 0.6343081435E-01 after 2106 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.631414 0.6528448060E-01 after 2107 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.633429 0.6647301268E-01 after 2108 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.635210 0.6935135647E-01 after 2109 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.637048 0.7079436413E-01 after 2110 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.638910 0.7316047663E-01 after 2111 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.640659 0.7392667581E-01 after 2112 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.642111 0.7690882969E-01 after 2113 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.643662 0.7984402962E-01 after 2114 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.645023 0.8057118389E-01 after 2115 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.645949 0.8395068441E-01 after 2116 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.646930 0.8705428254E-01 after 2117 steps, step: 0.48401E-01 mylbfgs> Energy and RMS force= -1036.648101 0.8744760591E-01 after 2118 steps, step: 0.78667E-01 mylbfgs> Energy and RMS force= -1036.649756 0.8387400114E-01 after 2119 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.650545 0.8067760366E-01 after 2120 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.651155 0.7905897555E-01 after 2121 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.651640 0.7617657058E-01 after 2122 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.652091 0.7460179398E-01 after 2123 steps, step: 0.44678E-01 mylbfgs> Energy and RMS force= -1036.652753 0.7645723958E-01 after 2124 steps, step: 0.44945E-01 mylbfgs> Energy and RMS force= -1036.653162 0.7968512400E-01 after 2125 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.653480 0.7920108889E-01 after 2126 steps, step: 0.61686E-01 mylbfgs> Energy and RMS force= -1036.653652 0.8202064007E-01 after 2127 steps, step: 0.30280E-01 mylbfgs> Energy and RMS force= -1036.653853 0.8110399945E-01 after 2128 steps, step: 0.23351E-01 mylbfgs> Energy and RMS force= -1036.654039 0.8023932069E-01 after 2129 steps, step: 0.54407E-01 mylbfgs> Energy and RMS force= -1036.654170 0.8028690928E-01 after 2130 steps, step: 0.42424E-01 mylbfgs> Energy and RMS force= -1036.654270 0.8140178190E-01 after 2131 steps, step: 0.16740E-01 mylbfgs> Energy and RMS force= -1036.654327 0.8021749591E-01 after 2132 steps, step: 0.11667E-01 mylbfgs> Energy and RMS force= -1036.654346 0.8058447546E-01 after 2133 steps, step: 0.47604E-02 mylbfgs> Energy and RMS force= -1036.654396 0.8010434649E-01 after 2134 steps, step: 0.78135E-02 mylbfgs> Energy and RMS force= -1036.654487 0.8036680988E-01 after 2135 steps, step: 0.15946E-01 mylbfgs> Energy and RMS force= -1036.654569 0.8185048218E-01 after 2136 steps, step: 0.22236E-01 mylbfgs> Energy and RMS force= -1036.654663 0.8102855808E-01 after 2137 steps, step: 0.82245E-02 mylbfgs> Energy and RMS force= -1036.654763 0.8163729237E-01 after 2138 steps, step: 0.13777E-01 mylbfgs> Energy and RMS force= -1036.654900 0.8199141641E-01 after 2139 steps, step: 0.11874E-01 mylbfgs> Energy and RMS force= -1036.655166 0.8230896871E-01 after 2140 steps, step: 0.22245E-01 mylbfgs> Energy and RMS force= -1036.655455 0.8494640511E-01 after 2141 steps, step: 0.30422E-01 mylbfgs> Energy and RMS force= -1036.655825 0.8312992260E-01 after 2142 steps, step: 0.12769E-01 mylbfgs> Energy and RMS force= -1036.656176 0.8246169278E-01 after 2143 steps, step: 0.11487E-01 mylbfgs> Energy and RMS force= -1036.656595 0.8382773016E-01 after 2144 steps, step: 0.15084E-01 mylbfgs> Energy and RMS force= -1036.657139 0.8441760107E-01 after 2145 steps, step: 0.27977E-01 mylbfgs> Energy and RMS force= -1036.657712 0.8310133283E-01 after 2146 steps, step: 0.30711E-01 mylbfgs> Energy and RMS force= -1036.658262 0.8502841341E-01 after 2147 steps, step: 0.31174E-01 mylbfgs> Energy and RMS force= -1036.658953 0.8473074879E-01 after 2148 steps, step: 0.20681E-01 mylbfgs> Energy and RMS force= -1036.659746 0.8452591408E-01 after 2149 steps, step: 0.29394E-01 mylbfgs> Energy and RMS force= -1036.660722 0.8501317990E-01 after 2150 steps, step: 0.26654E-01 mylbfgs> Energy and RMS force= -1036.661810 0.8700195194E-01 after 2151 steps, step: 0.29591E-01 mylbfgs> Energy and RMS force= -1036.662979 0.8694931408E-01 after 2152 steps, step: 0.45335E-01 mylbfgs> Energy and RMS force= -1036.664248 0.8299941672E-01 after 2153 steps, step: 0.29474E-01 mylbfgs> Energy and RMS force= -1036.665969 0.8554176341E-01 after 2154 steps, step: 0.61278E-01 mylbfgs> Energy and RMS force= -1036.667702 0.9222691552E-01 after 2155 steps, step: 0.71641E-01 mylbfgs> Energy and RMS force= -1036.669744 0.8421717927E-01 after 2156 steps, step: 0.75255E-01 mylbfgs> Energy and RMS force= -1036.671831 0.8244613766E-01 after 2157 steps, step: 0.57431E-01 mylbfgs> Energy and RMS force= -1036.673497 0.8900941612E-01 after 2158 steps, step: 0.59890E-01 mylbfgs> Energy and RMS force= -1036.675421 0.8371647269E-01 after 2159 steps, step: 0.35926E-01 mylbfgs> Energy and RMS force= -1036.677833 0.8361581845E-01 after 2160 steps, step: 0.60116E-01 mylbfgs> Energy and RMS force= -1036.680019 0.9072049502E-01 after 2161 steps, step: 0.94695E-01 mylbfgs> Energy and RMS force= -1036.682277 0.8363231895E-01 after 2162 steps, step: 0.57874E-01 mylbfgs> Energy and RMS force= -1036.684459 0.8308475031E-01 after 2163 steps, step: 0.68764E-01 mylbfgs> Energy and RMS force= -1036.686449 0.9059878102E-01 after 2164 steps, step: 0.58646E-01 mylbfgs> Energy and RMS force= -1036.688637 0.8578542505E-01 after 2165 steps, step: 0.90022E-01 mylbfgs> Energy and RMS force= -1036.691076 0.8053862110E-01 after 2166 steps, step: 0.42971E-01 mylbfgs> Energy and RMS force= -1036.693904 0.8622378381E-01 after 2167 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.696621 0.8864859616E-01 after 2168 steps, step: 0.85211E-01 mylbfgs> Energy and RMS force= -1036.699394 0.8145219601E-01 after 2169 steps, step: 0.59325E-01 mylbfgs> Energy and RMS force= -1036.702627 0.8404550184E-01 after 2170 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.705634 0.9066765466E-01 after 2171 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.708658 0.8258652653E-01 after 2172 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.711738 0.8317374205E-01 after 2173 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.714762 0.8226111434E-01 after 2174 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.718593 0.8461544765E-01 after 2175 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.721519 0.8449155644E-01 after 2176 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.724884 0.8295765549E-01 after 2177 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.728333 0.8973984656E-01 after 2178 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.731507 0.8660285784E-01 after 2179 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.735230 0.9106999910E-01 after 2180 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.738952 0.8541858566E-01 after 2181 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.741938 0.8658645502E-01 after 2182 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.746494 0.8847728438E-01 after 2183 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.749857 0.8656274285E-01 after 2184 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.753181 0.8715380559E-01 after 2185 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.758070 0.9024186268E-01 after 2186 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.761374 0.8849050881E-01 after 2187 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.765839 0.8925150964E-01 after 2188 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.770089 0.8723498252E-01 after 2189 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.773622 0.8821589317E-01 after 2190 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.779265 0.9274202220E-01 after 2191 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.782587 0.9069503476E-01 after 2192 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.787584 0.9232607156E-01 after 2193 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.790849 0.9119958689E-01 after 2194 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.796312 0.9127634225E-01 after 2195 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.799645 0.9087321224E-01 after 2196 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.804732 0.9079656930E-01 after 2197 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.808384 0.9246830470E-01 after 2198 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.813630 0.9185333520E-01 after 2199 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.817748 0.9262407834E-01 after 2200 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.822719 0.9348211999E-01 after 2201 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.826788 0.9593110824E-01 after 2202 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.831959 0.9474044032E-01 after 2203 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.836116 0.9766280255E-01 after 2204 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.841430 0.9749340006E-01 after 2205 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.845682 0.9919456915E-01 after 2206 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.850949 0.9772709438E-01 after 2207 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.855391 0.1029530194 after 2208 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.860780 0.1009480499 after 2209 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.865891 0.1108333997 after 2210 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.871868 0.1063600163 after 2211 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.876119 0.1119621061 after 2212 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.883689 0.1060744621 after 2213 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.887420 0.1059474794 after 2214 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.894071 0.1026835521 after 2215 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.898746 0.1079143135 after 2216 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.905292 0.1051035985 after 2217 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.910918 0.1043426995 after 2218 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.918284 0.1014211497 after 2219 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.923989 0.1012107222 after 2220 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.931620 0.9827752374E-01 after 2221 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.937514 0.9998775348E-01 after 2222 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.945446 0.9745639108E-01 after 2223 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.951955 0.1010657520 after 2224 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.960191 0.9721830265E-01 after 2225 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.967353 0.1080134032 after 2226 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.975319 0.1030620997 after 2227 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.983102 0.1097078432 after 2228 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.991298 0.1037613476 after 2229 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.998995 0.1067482848 after 2230 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.007404 0.1018193283 after 2231 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.014803 0.1041873995 after 2232 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.023707 0.1000183718 after 2233 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.030477 0.9802889991E-01 after 2234 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.039600 0.9492000480E-01 after 2235 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.046214 0.9904465815E-01 after 2236 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.054827 0.9598531830E-01 after 2237 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.062369 0.1042853324 after 2238 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.071924 0.9877177853E-01 after 2239 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.079149 0.1045761856 after 2240 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.088494 0.9953860300E-01 after 2241 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.097017 0.1038985398 after 2242 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.105968 0.9972411716E-01 after 2243 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.115283 0.1052923777 after 2244 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.124222 0.9968610077E-01 after 2245 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.132966 0.1023923824 after 2246 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.143265 0.9593504251E-01 after 2247 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.150790 0.9598616861E-01 after 2248 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.163298 0.8974953312E-01 after 2249 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.169972 0.9160529329E-01 after 2250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.179940 0.8812357790E-01 after 2251 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.187540 0.1074735709 after 2252 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.199162 0.1014149846 after 2253 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.205512 0.1086897315 after 2254 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.218021 0.1002069314 after 2255 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.225303 0.1047831971 after 2256 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.237623 0.9360064722E-01 after 2257 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.245724 0.9774338138E-01 after 2258 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.258894 0.8373983115E-01 after 2259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.268180 0.1016188252 after 2260 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.282951 0.7776726210E-01 after 2261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.293286 0.1003512342 after 2262 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.307558 0.8265320422E-01 after 2263 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.321106 0.1209265390 after 2264 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.333717 0.8701580727E-01 after 2265 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.345569 0.1028903053 after 2266 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.354488 0.1268141126 after 2267 steps, step: 0.80819E-01 mylbfgs> Energy and RMS force= -1037.363075 0.9154727973E-01 after 2268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.371983 0.7370717566E-01 after 2269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.378952 0.6486080911E-01 after 2270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.386936 0.6268739290E-01 after 2271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.395082 0.6009072895E-01 after 2272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.403134 0.6039765390E-01 after 2273 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.411086 0.6067313412E-01 after 2274 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.420364 0.6821510351E-01 after 2275 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.429106 0.6384300232E-01 after 2276 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.438433 0.7120722044E-01 after 2277 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.448927 0.7374157878E-01 after 2278 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.458620 0.6564491666E-01 after 2279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.468551 0.7054238989E-01 after 2280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.478492 0.8733083356E-01 after 2281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.488298 0.7008004763E-01 after 2282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.496005 0.6316745414E-01 after 2283 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.504485 0.7191295296E-01 after 2284 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.513391 0.9164245372E-01 after 2285 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.523509 0.7927173432E-01 after 2286 steps, step: 0.93377E-01 mylbfgs> Energy and RMS force= -1037.530694 0.7094943709E-01 after 2287 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.538453 0.6243962451E-01 after 2288 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.545167 0.5574376009E-01 after 2289 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.551606 0.5601497981E-01 after 2290 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.558356 0.4915875634E-01 after 2291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.564229 0.5621024186E-01 after 2292 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.572009 0.5575001694E-01 after 2293 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.578455 0.6229645079E-01 after 2294 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.588617 0.6831238793E-01 after 2295 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.595816 0.9262746994E-01 after 2296 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.605713 0.7175649636E-01 after 2297 steps, step: 0.75504E-01 mylbfgs> Energy and RMS force= -1037.612263 0.6021226117E-01 after 2298 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.620006 0.7270236223E-01 after 2299 steps, step: 0.88471E-01 mylbfgs> Energy and RMS force= -1037.626351 0.1043140722 after 2300 steps, step: 0.50036E-01 mylbfgs> Energy and RMS force= -1037.635662 0.7172773037E-01 after 2301 steps, step: 0.82131E-01 mylbfgs> Energy and RMS force= -1037.641272 0.5796542801E-01 after 2302 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.647330 0.5447050203E-01 after 2303 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.653246 0.5354743814E-01 after 2304 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.658770 0.4918592130E-01 after 2305 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.665719 0.6202902400E-01 after 2306 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.671649 0.5447021060E-01 after 2307 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.679187 0.5911559582E-01 after 2308 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.686540 0.7142120790E-01 after 2309 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.695672 0.8203646075E-01 after 2310 steps, step: 0.82829E-01 mylbfgs> Energy and RMS force= -1037.702871 0.1108368061 after 2311 steps, step: 0.80713E-01 mylbfgs> Energy and RMS force= -1037.711836 0.6276150632E-01 after 2312 steps, step: 0.55742E-01 mylbfgs> Energy and RMS force= -1037.717632 0.6070291437E-01 after 2313 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.723006 0.6405340364E-01 after 2314 steps, step: 0.69901E-01 mylbfgs> Energy and RMS force= -1037.731363 0.7335605260E-01 after 2315 steps, step: 0.98755E-01 mylbfgs> Energy and RMS force= -1037.737758 0.5497484586E-01 after 2316 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.743947 0.5473378628E-01 after 2317 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.749437 0.6774990848E-01 after 2318 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.755932 0.6639601605E-01 after 2319 steps, step: 0.53317E-01 mylbfgs> Energy and RMS force= -1037.763107 0.7073918001E-01 after 2320 steps, step: 0.52891E-01 mylbfgs> Energy and RMS force= -1037.769113 0.7898776463E-01 after 2321 steps, step: 0.83160E-01 mylbfgs> Energy and RMS force= -1037.774144 0.5521646141E-01 after 2322 steps, step: 0.39633E-01 mylbfgs> Energy and RMS force= -1037.779162 0.5399190895E-01 after 2323 steps, step: 0.44942E-01 mylbfgs> Energy and RMS force= -1037.785442 0.5762616954E-01 after 2324 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.790691 0.5790412886E-01 after 2325 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.796082 0.5759908431E-01 after 2326 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.801016 0.7694344801E-01 after 2327 steps, step: 0.77383E-01 mylbfgs> Energy and RMS force= -1037.806188 0.5598906382E-01 after 2328 steps, step: 0.29028E-01 mylbfgs> Energy and RMS force= -1037.811095 0.5877664811E-01 after 2329 steps, step: 0.70938E-01 mylbfgs> Energy and RMS force= -1037.815402 0.6584081725E-01 after 2330 steps, step: 0.46183E-01 mylbfgs> Energy and RMS force= -1037.820433 0.5492635949E-01 after 2331 steps, step: 0.42442E-01 mylbfgs> Energy and RMS force= -1037.825424 0.5635426073E-01 after 2332 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.830101 0.6122882522E-01 after 2333 steps, step: 0.86983E-01 mylbfgs> Energy and RMS force= -1037.835065 0.5940767032E-01 after 2334 steps, step: 0.61572E-01 mylbfgs> Energy and RMS force= -1037.840910 0.6170940033E-01 after 2335 steps, step: 0.53816E-01 mylbfgs> Energy and RMS force= -1037.846396 0.6673733357E-01 after 2336 steps, step: 0.63841E-01 mylbfgs> Energy and RMS force= -1037.852795 0.6871614740E-01 after 2337 steps, step: 0.63612E-01 mylbfgs> Energy and RMS force= -1037.859211 0.6384144044E-01 after 2338 steps, step: 0.68565E-01 mylbfgs> Energy and RMS force= -1037.864923 0.6584416605E-01 after 2339 steps, step: 0.80552E-01 mylbfgs> Energy and RMS force= -1037.870714 0.5922119527E-01 after 2340 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.877420 0.6476857842E-01 after 2341 steps, step: 0.97087E-01 mylbfgs> Energy and RMS force= -1037.883044 0.7537380552E-01 after 2342 steps, step: 0.90149E-01 mylbfgs> Energy and RMS force= -1037.888737 0.6620076932E-01 after 2343 steps, step: 0.60937E-01 mylbfgs> Energy and RMS force= -1037.894114 0.5426452003E-01 after 2344 steps, step: 0.46312E-01 mylbfgs> Energy and RMS force= -1037.899611 0.6217921947E-01 after 2345 steps, step: 0.69272E-01 mylbfgs> Energy and RMS force= -1037.905534 0.6340290606E-01 after 2346 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.911524 0.5973836611E-01 after 2347 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.917166 0.6037398380E-01 after 2348 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.922548 0.6895149491E-01 after 2349 steps, step: 0.66803E-01 mylbfgs> Energy and RMS force= -1037.927926 0.6320377766E-01 after 2350 steps, step: 0.68476E-01 mylbfgs> Energy and RMS force= -1037.933418 0.6004333700E-01 after 2351 steps, step: 0.42697E-01 mylbfgs> Energy and RMS force= -1037.938318 0.5662211055E-01 after 2352 steps, step: 0.50994E-01 mylbfgs> Energy and RMS force= -1037.943412 0.6183897858E-01 after 2353 steps, step: 0.80981E-01 mylbfgs> Energy and RMS force= -1037.948918 0.6599646489E-01 after 2354 steps, step: 0.80487E-01 mylbfgs> Energy and RMS force= -1037.954037 0.5908251077E-01 after 2355 steps, step: 0.73512E-01 mylbfgs> Energy and RMS force= -1037.958992 0.6006327381E-01 after 2356 steps, step: 0.81956E-01 mylbfgs> Energy and RMS force= -1037.964376 0.6708035497E-01 after 2357 steps, step: 0.55703E-01 mylbfgs> Energy and RMS force= -1037.969830 0.6762948866E-01 after 2358 steps, step: 0.78478E-01 mylbfgs> Energy and RMS force= -1037.975242 0.6568822628E-01 after 2359 steps, step: 0.48698E-01 mylbfgs> Energy and RMS force= -1037.980958 0.6278499362E-01 after 2360 steps, step: 0.89568E-01 mylbfgs> Energy and RMS force= -1037.987293 0.6203227508E-01 after 2361 steps, step: 0.71903E-01 mylbfgs> Energy and RMS force= -1037.993662 0.7020120611E-01 after 2362 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.999908 0.7296462537E-01 after 2363 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.005902 0.6267389806E-01 after 2364 steps, step: 0.64732E-01 mylbfgs> Energy and RMS force= -1038.011955 0.6041383706E-01 after 2365 steps, step: 0.66627E-01 mylbfgs> Energy and RMS force= -1038.017910 0.7196523532E-01 after 2366 steps, step: 0.73495E-01 mylbfgs> Energy and RMS force= -1038.023899 0.6457384461E-01 after 2367 steps, step: 0.70421E-01 mylbfgs> Energy and RMS force= -1038.029491 0.5959650285E-01 after 2368 steps, step: 0.71699E-01 mylbfgs> Energy and RMS force= -1038.034975 0.6978459240E-01 after 2369 steps, step: 0.80472E-01 mylbfgs> Energy and RMS force= -1038.040543 0.5479157792E-01 after 2370 steps, step: 0.54042E-01 mylbfgs> Energy and RMS force= -1038.046159 0.5572520507E-01 after 2371 steps, step: 0.54487E-01 mylbfgs> Energy and RMS force= -1038.050986 0.7040014648E-01 after 2372 steps, step: 0.68847E-01 mylbfgs> Energy and RMS force= -1038.055614 0.5273639483E-01 after 2373 steps, step: 0.49217E-01 mylbfgs> Energy and RMS force= -1038.060372 0.5123448985E-01 after 2374 steps, step: 0.60228E-01 mylbfgs> Energy and RMS force= -1038.064094 0.5883062798E-01 after 2375 steps, step: 0.46851E-01 mylbfgs> Energy and RMS force= -1038.068093 0.5080591013E-01 after 2376 steps, step: 0.50601E-01 mylbfgs> Energy and RMS force= -1038.071972 0.5647502789E-01 after 2377 steps, step: 0.42528E-01 mylbfgs> Energy and RMS force= -1038.075145 0.4725785949E-01 after 2378 steps, step: 0.43963E-01 mylbfgs> Energy and RMS force= -1038.078452 0.4751877455E-01 after 2379 steps, step: 0.41899E-01 mylbfgs> Energy and RMS force= -1038.082199 0.5412056286E-01 after 2380 steps, step: 0.59851E-01 mylbfgs> Energy and RMS force= -1038.085434 0.4735138334E-01 after 2381 steps, step: 0.48411E-01 mylbfgs> Energy and RMS force= -1038.088732 0.4406232906E-01 after 2382 steps, step: 0.42384E-01 mylbfgs> Energy and RMS force= -1038.092448 0.5268509410E-01 after 2383 steps, step: 0.47043E-01 mylbfgs> Energy and RMS force= -1038.095930 0.5450974954E-01 after 2384 steps, step: 0.50740E-01 mylbfgs> Energy and RMS force= -1038.099805 0.4706536087E-01 after 2385 steps, step: 0.42383E-01 mylbfgs> Energy and RMS force= -1038.104064 0.5022760087E-01 after 2386 steps, step: 0.63646E-01 mylbfgs> Energy and RMS force= -1038.107814 0.6199953808E-01 after 2387 steps, step: 0.59993E-01 mylbfgs> Energy and RMS force= -1038.111659 0.4727754927E-01 after 2388 steps, step: 0.40189E-01 mylbfgs> Energy and RMS force= -1038.115243 0.4254878787E-01 after 2389 steps, step: 0.52567E-01 mylbfgs> Energy and RMS force= -1038.118359 0.5070405057E-01 after 2390 steps, step: 0.46908E-01 mylbfgs> Energy and RMS force= -1038.121844 0.5134283883E-01 after 2391 steps, step: 0.48315E-01 mylbfgs> Energy and RMS force= -1038.125515 0.4773085534E-01 after 2392 steps, step: 0.55479E-01 mylbfgs> Energy and RMS force= -1038.128836 0.4815938101E-01 after 2393 steps, step: 0.60717E-01 mylbfgs> Energy and RMS force= -1038.132114 0.5077170186E-01 after 2394 steps, step: 0.51623E-01 mylbfgs> Energy and RMS force= -1038.135539 0.4548385587E-01 after 2395 steps, step: 0.59101E-01 mylbfgs> Energy and RMS force= -1038.138666 0.4759689718E-01 after 2396 steps, step: 0.43942E-01 mylbfgs> Energy and RMS force= -1038.141626 0.4307936278E-01 after 2397 steps, step: 0.36883E-01 mylbfgs> Energy and RMS force= -1038.145127 0.4630119007E-01 after 2398 steps, step: 0.48069E-01 mylbfgs> Energy and RMS force= -1038.148363 0.4713935332E-01 after 2399 steps, step: 0.42794E-01 mylbfgs> Energy and RMS force= -1038.151305 0.3994855085E-01 after 2400 steps, step: 0.40405E-01 mylbfgs> Energy and RMS force= -1038.154603 0.4196634088E-01 after 2401 steps, step: 0.47867E-01 mylbfgs> Energy and RMS force= -1038.157098 0.6499041574E-01 after 2402 steps, step: 0.54471E-01 mylbfgs> Energy and RMS force= -1038.159834 0.3733720611E-01 after 2403 steps, step: 0.21831E-01 mylbfgs> Energy and RMS force= -1038.162205 0.3441553818E-01 after 2404 steps, step: 0.21578E-01 mylbfgs> Energy and RMS force= -1038.164546 0.4154841986E-01 after 2405 steps, step: 0.43628E-01 mylbfgs> Energy and RMS force= -1038.167266 0.6080994666E-01 after 2406 steps, step: 0.57799E-01 mylbfgs> Energy and RMS force= -1038.170186 0.3885050565E-01 after 2407 steps, step: 0.40689E-01 mylbfgs> Energy and RMS force= -1038.172662 0.3694508098E-01 after 2408 steps, step: 0.38786E-01 mylbfgs> Energy and RMS force= -1038.175543 0.4778180583E-01 after 2409 steps, step: 0.42916E-01 mylbfgs> Energy and RMS force= -1038.178854 0.6005951034E-01 after 2410 steps, step: 0.69806E-01 mylbfgs> Energy and RMS force= -1038.182257 0.4279837300E-01 after 2411 steps, step: 0.53458E-01 mylbfgs> Energy and RMS force= -1038.185448 0.4160656292E-01 after 2412 steps, step: 0.43832E-01 mylbfgs> Energy and RMS force= -1038.188162 0.5275327682E-01 after 2413 steps, step: 0.65118E-01 mylbfgs> Energy and RMS force= -1038.191220 0.4215534715E-01 after 2414 steps, step: 0.40337E-01 mylbfgs> Energy and RMS force= -1038.194533 0.3875584369E-01 after 2415 steps, step: 0.80558E-01 mylbfgs> Energy and RMS force= -1038.197374 0.5243114513E-01 after 2416 steps, step: 0.63456E-01 mylbfgs> Energy and RMS force= -1038.200192 0.4407398528E-01 after 2417 steps, step: 0.58106E-01 mylbfgs> Energy and RMS force= -1038.202961 0.3589188077E-01 after 2418 steps, step: 0.40883E-01 mylbfgs> Energy and RMS force= -1038.205583 0.4233886203E-01 after 2419 steps, step: 0.49937E-01 mylbfgs> Energy and RMS force= -1038.208014 0.4199756726E-01 after 2420 steps, step: 0.36930E-01 mylbfgs> Energy and RMS force= -1038.210537 0.3588453558E-01 after 2421 steps, step: 0.45964E-01 mylbfgs> Energy and RMS force= -1038.212836 0.3998551338E-01 after 2422 steps, step: 0.38136E-01 mylbfgs> Energy and RMS force= -1038.214632 0.3752698054E-01 after 2423 steps, step: 0.30627E-01 mylbfgs> Energy and RMS force= -1038.216566 0.3326924403E-01 after 2424 steps, step: 0.31913E-01 mylbfgs> Energy and RMS force= -1038.218813 0.3859211535E-01 after 2425 steps, step: 0.48045E-01 mylbfgs> Energy and RMS force= -1038.220543 0.4659737532E-01 after 2426 steps, step: 0.41701E-01 mylbfgs> Energy and RMS force= -1038.222362 0.3297351355E-01 after 2427 steps, step: 0.23898E-01 mylbfgs> Energy and RMS force= -1038.224741 0.3155699912E-01 after 2428 steps, step: 0.42431E-01 mylbfgs> Energy and RMS force= -1038.226575 0.4220019577E-01 after 2429 steps, step: 0.30465E-01 mylbfgs> Energy and RMS force= -1038.228924 0.3489302677E-01 after 2430 steps, step: 0.50790E-01 mylbfgs> Energy and RMS force= -1038.231243 0.3617340269E-01 after 2431 steps, step: 0.54483E-01 mylbfgs> Energy and RMS force= -1038.233348 0.3701120253E-01 after 2432 steps, step: 0.32555E-01 mylbfgs> Energy and RMS force= -1038.235368 0.3436830064E-01 after 2433 steps, step: 0.30647E-01 mylbfgs> Energy and RMS force= -1038.237733 0.3450705781E-01 after 2434 steps, step: 0.40841E-01 mylbfgs> Energy and RMS force= -1038.239659 0.4468605865E-01 after 2435 steps, step: 0.35280E-01 mylbfgs> Energy and RMS force= -1038.241626 0.3211789131E-01 after 2436 steps, step: 0.31330E-01 mylbfgs> Energy and RMS force= -1038.243572 0.3025067946E-01 after 2437 steps, step: 0.34475E-01 mylbfgs> Energy and RMS force= -1038.245100 0.4564993288E-01 after 2438 steps, step: 0.42939E-01 mylbfgs> Energy and RMS force= -1038.246804 0.3053563655E-01 after 2439 steps, step: 0.27958E-01 mylbfgs> Energy and RMS force= -1038.248392 0.2828889346E-01 after 2440 steps, step: 0.31662E-01 mylbfgs> Energy and RMS force= -1038.249943 0.3321530672E-01 after 2441 steps, step: 0.34407E-01 mylbfgs> Energy and RMS force= -1038.251508 0.3756261125E-01 after 2442 steps, step: 0.37505E-01 mylbfgs> Energy and RMS force= -1038.252975 0.2796038378E-01 after 2443 steps, step: 0.33470E-01 mylbfgs> Energy and RMS force= -1038.254335 0.2734811673E-01 after 2444 steps, step: 0.17118E-01 mylbfgs> Energy and RMS force= -1038.255634 0.3188888186E-01 after 2445 steps, step: 0.28924E-01 mylbfgs> Energy and RMS force= -1038.257141 0.3055376684E-01 after 2446 steps, step: 0.29840E-01 mylbfgs> Energy and RMS force= -1038.258511 0.2883694617E-01 after 2447 steps, step: 0.24199E-01 mylbfgs> Energy and RMS force= -1038.259736 0.2667355424E-01 after 2448 steps, step: 0.29258E-01 mylbfgs> Energy and RMS force= -1038.261087 0.3084654461E-01 after 2449 steps, step: 0.21353E-01 mylbfgs> Energy and RMS force= -1038.262376 0.3105247316E-01 after 2450 steps, step: 0.35303E-01 mylbfgs> Energy and RMS force= -1038.263509 0.2607543643E-01 after 2451 steps, step: 0.20671E-01 mylbfgs> Energy and RMS force= -1038.264769 0.2784654751E-01 after 2452 steps, step: 0.21908E-01 mylbfgs> Energy and RMS force= -1038.266060 0.3596447582E-01 after 2453 steps, step: 0.40132E-01 mylbfgs> Energy and RMS force= -1038.267477 0.2812255649E-01 after 2454 steps, step: 0.27611E-01 mylbfgs> Energy and RMS force= -1038.268785 0.2635169079E-01 after 2455 steps, step: 0.27890E-01 mylbfgs> Energy and RMS force= -1038.270074 0.3086436812E-01 after 2456 steps, step: 0.27325E-01 mylbfgs> Energy and RMS force= -1038.271427 0.3177039234E-01 after 2457 steps, step: 0.45631E-01 mylbfgs> Energy and RMS force= -1038.272675 0.2892923696E-01 after 2458 steps, step: 0.22176E-01 mylbfgs> Energy and RMS force= -1038.273708 0.2635102009E-01 after 2459 steps, step: 0.43671E-01 mylbfgs> Energy and RMS force= -1038.274667 0.2637012187E-01 after 2460 steps, step: 0.15937E-01 mylbfgs> Energy and RMS force= -1038.275814 0.2525377126E-01 after 2461 steps, step: 0.41358E-01 mylbfgs> Energy and RMS force= -1038.276843 0.2935417131E-01 after 2462 steps, step: 0.26206E-01 mylbfgs> Energy and RMS force= -1038.277721 0.2341157589E-01 after 2463 steps, step: 0.19397E-01 mylbfgs> Energy and RMS force= -1038.278562 0.2089203979E-01 after 2464 steps, step: 0.17618E-01 mylbfgs> Energy and RMS force= -1038.279454 0.2724032119E-01 after 2465 steps, step: 0.24619E-01 mylbfgs> Energy and RMS force= -1038.280170 0.2565272894E-01 after 2466 steps, step: 0.25869E-01 mylbfgs> Energy and RMS force= -1038.280794 0.1852968165E-01 after 2467 steps, step: 0.11149E-01 mylbfgs> Energy and RMS force= -1038.281574 0.1939967958E-01 after 2468 steps, step: 0.26413E-01 mylbfgs> Energy and RMS force= -1038.282121 0.2844734903E-01 after 2469 steps, step: 0.30106E-01 mylbfgs> Energy and RMS force= -1038.282762 0.1939035048E-01 after 2470 steps, step: 0.16762E-01 mylbfgs> Energy and RMS force= -1038.283515 0.1824179530E-01 after 2471 steps, step: 0.30978E-01 mylbfgs> Energy and RMS force= -1038.284039 0.2387451644E-01 after 2472 steps, step: 0.19250E-01 mylbfgs> Energy and RMS force= -1038.284668 0.1845477147E-01 after 2473 steps, step: 0.21852E-01 mylbfgs> Energy and RMS force= -1038.285388 0.1980209688E-01 after 2474 steps, step: 0.26971E-01 mylbfgs> Energy and RMS force= -1038.285924 0.2222816567E-01 after 2475 steps, step: 0.16999E-01 mylbfgs> Energy and RMS force= -1038.286460 0.1718692952E-01 after 2476 steps, step: 0.13888E-01 mylbfgs> Energy and RMS force= -1038.287139 0.1814738333E-01 after 2477 steps, step: 0.21785E-01 mylbfgs> Energy and RMS force= -1038.287605 0.2495998201E-01 after 2478 steps, step: 0.25004E-01 mylbfgs> Energy and RMS force= -1038.288104 0.1794189052E-01 after 2479 steps, step: 0.85886E-02 mylbfgs> Energy and RMS force= -1038.288815 0.1728959421E-01 after 2480 steps, step: 0.20215E-01 mylbfgs> Energy and RMS force= -1038.289276 0.2012057209E-01 after 2481 steps, step: 0.14998E-01 mylbfgs> Energy and RMS force= -1038.289887 0.1771266187E-01 after 2482 steps, step: 0.17756E-01 mylbfgs> Energy and RMS force= -1038.290437 0.3647967276E-01 after 2483 steps, step: 0.38198E-01 mylbfgs> Energy and RMS force= -1038.291121 0.1678887111E-01 after 2484 steps, step: 0.14911E-01 mylbfgs> Energy and RMS force= -1038.291500 0.1503276026E-01 after 2485 steps, step: 0.51688E-02 mylbfgs> Energy and RMS force= -1038.292132 0.1832629384E-01 after 2486 steps, step: 0.17979E-01 mylbfgs> Energy and RMS force= -1038.292368 0.3882572684E-01 after 2487 steps, step: 0.32351E-01 mylbfgs> Energy and RMS force= -1038.292949 0.1576875781E-01 after 2488 steps, step: 0.83672E-02 mylbfgs> Energy and RMS force= -1038.293284 0.1230316811E-01 after 2489 steps, step: 0.11860E-01 mylbfgs> Energy and RMS force= -1038.293631 0.1595632982E-01 after 2490 steps, step: 0.15336E-01 mylbfgs> Energy and RMS force= -1038.294080 0.2011416085E-01 after 2491 steps, step: 0.26914E-01 mylbfgs> Energy and RMS force= -1038.294517 0.2054043087E-01 after 2492 steps, step: 0.24334E-01 mylbfgs> Energy and RMS force= -1038.294909 0.1313989040E-01 after 2493 steps, step: 0.79430E-02 mylbfgs> Energy and RMS force= -1038.295275 0.1440738949E-01 after 2494 steps, step: 0.86348E-02 mylbfgs> Energy and RMS force= -1038.295654 0.1799106892E-01 after 2495 steps, step: 0.12211E-01 mylbfgs> Energy and RMS force= -1038.296103 0.1932840815E-01 after 2496 steps, step: 0.23399E-01 mylbfgs> Energy and RMS force= -1038.296474 0.1426107346E-01 after 2497 steps, step: 0.17296E-01 mylbfgs> Energy and RMS force= -1038.296808 0.1435506065E-01 after 2498 steps, step: 0.89758E-02 mylbfgs> Energy and RMS force= -1038.297183 0.1621791212E-01 after 2499 steps, step: 0.15641E-01 mylbfgs> Energy and RMS force= -1038.297594 0.1991154932E-01 after 2500 steps, step: 0.23886E-01 mylbfgs> Energy and RMS force= -1038.297962 0.1358699449E-01 after 2501 steps, step: 0.10606E-01 mylbfgs> Energy and RMS force= -1038.298279 0.1366961892E-01 after 2502 steps, step: 0.88541E-02 mylbfgs> Energy and RMS force= -1038.298671 0.1657710715E-01 after 2503 steps, step: 0.13042E-01 mylbfgs> Energy and RMS force= -1038.299056 0.2490079475E-01 after 2504 steps, step: 0.27828E-01 mylbfgs> Energy and RMS force= -1038.299483 0.1394666172E-01 after 2505 steps, step: 0.10802E-01 mylbfgs> Energy and RMS force= -1038.299827 0.1432432771E-01 after 2506 steps, step: 0.11733E-01 mylbfgs> Energy and RMS force= -1038.300196 0.1587395352E-01 after 2507 steps, step: 0.14124E-01 mylbfgs> Energy and RMS force= -1038.300615 0.2208400810E-01 after 2508 steps, step: 0.33907E-01 mylbfgs> Energy and RMS force= -1038.301012 0.1510480938E-01 after 2509 steps, step: 0.15416E-01 mylbfgs> Energy and RMS force= -1038.301310 0.1327413413E-01 after 2510 steps, step: 0.70486E-02 mylbfgs> Energy and RMS force= -1038.301706 0.1580175838E-01 after 2511 steps, step: 0.11138E-01 mylbfgs> Energy and RMS force= -1038.302012 0.2915225001E-01 after 2512 steps, step: 0.22581E-01 mylbfgs> Energy and RMS force= -1038.302458 0.1433270578E-01 after 2513 steps, step: 0.86388E-02 mylbfgs> Energy and RMS force= -1038.302831 0.1336122438E-01 after 2514 steps, step: 0.13022E-01 mylbfgs> Energy and RMS force= -1038.303158 0.1596399659E-01 after 2515 steps, step: 0.14905E-01 mylbfgs> Energy and RMS force= -1038.303542 0.2837442727E-01 after 2516 steps, step: 0.32761E-01 mylbfgs> Energy and RMS force= -1038.304028 0.1480401273E-01 after 2517 steps, step: 0.17147E-01 mylbfgs> Energy and RMS force= -1038.304322 0.1211110480E-01 after 2518 steps, step: 0.67543E-02 mylbfgs> Energy and RMS force= -1038.304688 0.1530361171E-01 after 2519 steps, step: 0.10632E-01 mylbfgs> Energy and RMS force= -1038.305034 0.2487355757E-01 after 2520 steps, step: 0.22953E-01 mylbfgs> Energy and RMS force= -1038.305432 0.1395543671E-01 after 2521 steps, step: 0.12889E-01 mylbfgs> Energy and RMS force= -1038.305771 0.1232303492E-01 after 2522 steps, step: 0.16606E-01 mylbfgs> Energy and RMS force= -1038.306064 0.1526146126E-01 after 2523 steps, step: 0.14567E-01 mylbfgs> Energy and RMS force= -1038.306404 0.2062679551E-01 after 2524 steps, step: 0.20984E-01 mylbfgs> Energy and RMS force= -1038.306724 0.1321404869E-01 after 2525 steps, step: 0.12263E-01 mylbfgs> Energy and RMS force= -1038.306964 0.1172866124E-01 after 2526 steps, step: 0.47682E-02 mylbfgs> Energy and RMS force= -1038.307248 0.1407635115E-01 after 2527 steps, step: 0.74143E-02 mylbfgs> Energy and RMS force= -1038.307557 0.1925943275E-01 after 2528 steps, step: 0.14382E-01 mylbfgs> Energy and RMS force= -1038.307880 0.1307657097E-01 after 2529 steps, step: 0.11127E-01 mylbfgs> Energy and RMS force= -1038.308202 0.1253933427E-01 after 2530 steps, step: 0.15531E-01 mylbfgs> Energy and RMS force= -1038.308499 0.1624514505E-01 after 2531 steps, step: 0.13229E-01 mylbfgs> Energy and RMS force= -1038.308875 0.1538189531E-01 after 2532 steps, step: 0.16254E-01 mylbfgs> Energy and RMS force= -1038.309237 0.1507389220E-01 after 2533 steps, step: 0.13383E-01 mylbfgs> Energy and RMS force= -1038.309560 0.1341964014E-01 after 2534 steps, step: 0.11406E-01 mylbfgs> Energy and RMS force= -1038.309881 0.1364076710E-01 after 2535 steps, step: 0.90365E-02 mylbfgs> Energy and RMS force= -1038.310267 0.1803209133E-01 after 2536 steps, step: 0.18322E-01 mylbfgs> Energy and RMS force= -1038.310610 0.1557236723E-01 after 2537 steps, step: 0.17652E-01 mylbfgs> Energy and RMS force= -1038.310896 0.1262284836E-01 after 2538 steps, step: 0.12342E-01 mylbfgs> Energy and RMS force= -1038.311225 0.1332624330E-01 after 2539 steps, step: 0.16825E-01 mylbfgs> Energy and RMS force= -1038.311544 0.1995926812E-01 after 2540 steps, step: 0.18009E-01 mylbfgs> Energy and RMS force= -1038.311883 0.1302795393E-01 after 2541 steps, step: 0.13027E-01 mylbfgs> Energy and RMS force= -1038.312201 0.1226075151E-01 after 2542 steps, step: 0.12395E-01 mylbfgs> Energy and RMS force= -1038.312462 0.1484997819E-01 after 2543 steps, step: 0.13331E-01 mylbfgs> Energy and RMS force= -1038.312765 0.1550217832E-01 after 2544 steps, step: 0.19650E-01 mylbfgs> Energy and RMS force= -1038.313037 0.1196136260E-01 after 2545 steps, step: 0.15724E-01 mylbfgs> Energy and RMS force= -1038.313271 0.1137212915E-01 after 2546 steps, step: 0.16352E-01 mylbfgs> Energy and RMS force= -1038.313558 0.1402956040E-01 after 2547 steps, step: 0.16509E-01 mylbfgs> Energy and RMS force= -1038.313841 0.1642183125E-01 after 2548 steps, step: 0.26200E-01 mylbfgs> Energy and RMS force= -1038.314119 0.1185722944E-01 after 2549 steps, step: 0.19563E-01 mylbfgs> Energy and RMS force= -1038.314412 0.1178122871E-01 after 2550 steps, step: 0.16138E-01 mylbfgs> Energy and RMS force= -1038.314682 0.1643743186E-01 after 2551 steps, step: 0.26439E-01 mylbfgs> Energy and RMS force= -1038.315039 0.1357471177E-01 after 2552 steps, step: 0.34524E-01 mylbfgs> Energy and RMS force= -1038.315391 0.1316743377E-01 after 2553 steps, step: 0.26536E-01 mylbfgs> Energy and RMS force= -1038.315739 0.1667725333E-01 after 2554 steps, step: 0.29861E-01 mylbfgs> Energy and RMS force= -1038.316041 0.1544448743E-01 after 2555 steps, step: 0.23114E-01 mylbfgs> Energy and RMS force= -1038.316343 0.1190967102E-01 after 2556 steps, step: 0.94343E-02 mylbfgs> Energy and RMS force= -1038.316662 0.1454665765E-01 after 2557 steps, step: 0.21011E-01 mylbfgs> Energy and RMS force= -1038.316923 0.1695775256E-01 after 2558 steps, step: 0.26614E-01 mylbfgs> Energy and RMS force= -1038.317191 0.1233346492E-01 after 2559 steps, step: 0.15255E-01 mylbfgs> Energy and RMS force= -1038.317524 0.1174932458E-01 after 2560 steps, step: 0.30125E-01 mylbfgs> Energy and RMS force= -1038.317738 0.1619204483E-01 after 2561 steps, step: 0.16812E-01 mylbfgs> Energy and RMS force= -1038.317990 0.1219222110E-01 after 2562 steps, step: 0.15272E-01 mylbfgs> Energy and RMS force= -1038.318342 0.1270367787E-01 after 2563 steps, step: 0.20738E-01 mylbfgs> Energy and RMS force= -1038.318544 0.1791986889E-01 after 2564 steps, step: 0.17866E-01 mylbfgs> Energy and RMS force= -1038.318764 0.1198687023E-01 after 2565 steps, step: 0.54526E-02 mylbfgs> Energy and RMS force= -1038.319112 0.1037694941E-01 after 2566 steps, step: 0.12873E-01 mylbfgs> Energy and RMS force= -1038.319320 0.1351459248E-01 after 2567 steps, step: 0.15407E-01 mylbfgs> Energy and RMS force= -1038.319633 0.1266997083E-01 after 2568 steps, step: 0.19847E-01 mylbfgs> Energy and RMS force= -1038.319875 0.1537726587E-01 after 2569 steps, step: 0.14999E-01 mylbfgs> Energy and RMS force= -1038.320112 0.1087142599E-01 after 2570 steps, step: 0.98833E-02 mylbfgs> Energy and RMS force= -1038.320330 0.1072376060E-01 after 2571 steps, step: 0.87713E-02 mylbfgs> Energy and RMS force= -1038.320531 0.1382923755E-01 after 2572 steps, step: 0.12830E-01 mylbfgs> Energy and RMS force= -1038.320729 0.1081443393E-01 after 2573 steps, step: 0.12708E-01 mylbfgs> Energy and RMS force= -1038.320897 0.9227091343E-02 after 2574 steps, step: 0.14677E-01 mylbfgs> Energy and RMS force= -1038.321061 0.9469830247E-02 after 2575 steps, step: 0.84169E-02 mylbfgs> Energy and RMS force= -1038.321225 0.1354018413E-01 after 2576 steps, step: 0.95597E-02 mylbfgs> Energy and RMS force= -1038.321393 0.9077504104E-02 after 2577 steps, step: 0.97573E-02 mylbfgs> Energy and RMS force= -1038.321535 0.8573938885E-02 after 2578 steps, step: 0.51598E-02 mylbfgs> Energy and RMS force= -1038.321704 0.1119423732E-01 after 2579 steps, step: 0.97846E-02 mylbfgs> Energy and RMS force= -1038.321853 0.1201270501E-01 after 2580 steps, step: 0.12983E-01 mylbfgs> Energy and RMS force= -1038.321986 0.8015769600E-02 after 2581 steps, step: 0.66651E-02 mylbfgs> Energy and RMS force= -1038.322115 0.7717862206E-02 after 2582 steps, step: 0.93723E-02 mylbfgs> Energy and RMS force= -1038.322231 0.9495348150E-02 after 2583 steps, step: 0.68376E-02 mylbfgs> Energy and RMS force= -1038.322379 0.8900722132E-02 after 2584 steps, step: 0.84589E-02 mylbfgs> Energy and RMS force= -1038.322490 0.1002603391E-01 after 2585 steps, step: 0.51508E-02 mylbfgs> Energy and RMS force= -1038.322593 0.7574023794E-02 after 2586 steps, step: 0.30985E-02 mylbfgs> Energy and RMS force= -1038.322714 0.7712431993E-02 after 2587 steps, step: 0.55819E-02 mylbfgs> Energy and RMS force= -1038.322843 0.1254704936E-01 after 2588 steps, step: 0.88945E-02 mylbfgs> Energy and RMS force= -1038.322976 0.8427648991E-02 after 2589 steps, step: 0.73872E-02 mylbfgs> Energy and RMS force= -1038.323087 0.7124635676E-02 after 2590 steps, step: 0.70122E-02 mylbfgs> Energy and RMS force= -1038.323198 0.8609636288E-02 after 2591 steps, step: 0.78686E-02 mylbfgs> Energy and RMS force= -1038.323303 0.1004681020E-01 after 2592 steps, step: 0.70245E-02 mylbfgs> Energy and RMS force= -1038.323407 0.7166782980E-02 after 2593 steps, step: 0.54272E-02 mylbfgs> Energy and RMS force= -1038.323516 0.7555218601E-02 after 2594 steps, step: 0.61063E-02 mylbfgs> Energy and RMS force= -1038.323601 0.9920659149E-02 after 2595 steps, step: 0.55656E-02 mylbfgs> Energy and RMS force= -1038.323697 0.7012091012E-02 after 2596 steps, step: 0.54952E-02 mylbfgs> Energy and RMS force= -1038.323806 0.6991558922E-02 after 2597 steps, step: 0.11458E-01 mylbfgs> Energy and RMS force= -1038.323880 0.9082942777E-02 after 2598 steps, step: 0.69080E-02 mylbfgs> Energy and RMS force= -1038.323960 0.7076884244E-02 after 2599 steps, step: 0.35872E-02 mylbfgs> Energy and RMS force= -1038.324078 0.7259356167E-02 after 2600 steps, step: 0.93126E-02 mylbfgs> Energy and RMS force= -1038.324154 0.1040814228E-01 after 2601 steps, step: 0.59212E-02 mylbfgs> Energy and RMS force= -1038.324241 0.7670042662E-02 after 2602 steps, step: 0.35145E-02 mylbfgs> Energy and RMS force= -1038.324378 0.7030379435E-02 after 2603 steps, step: 0.93235E-02 mylbfgs> Energy and RMS force= -1038.324453 0.9775627755E-02 after 2604 steps, step: 0.85546E-02 mylbfgs> Energy and RMS force= -1038.324545 0.7608744518E-02 after 2605 steps, step: 0.48700E-02 mylbfgs> Energy and RMS force= -1038.324677 0.8693778035E-02 after 2606 steps, step: 0.10226E-01 mylbfgs> Energy and RMS force= -1038.324746 0.1062386678E-01 after 2607 steps, step: 0.53970E-02 mylbfgs> Energy and RMS force= -1038.324817 0.6988804642E-02 after 2608 steps, step: 0.22165E-02 mylbfgs> Energy and RMS force= -1038.324935 0.6430895794E-02 after 2609 steps, step: 0.58911E-02 mylbfgs> Energy and RMS force= -1038.325014 0.7485518031E-02 after 2610 steps, step: 0.50558E-02 mylbfgs> Energy and RMS force= -1038.325077 0.1614736471E-01 after 2611 steps, step: 0.13761E-01 mylbfgs> Energy and RMS force= -1038.325196 0.6475010175E-02 after 2612 steps, step: 0.47142E-02 mylbfgs> Energy and RMS force= -1038.325249 0.6074851098E-02 after 2613 steps, step: 0.40316E-02 mylbfgs> Energy and RMS force= -1038.325338 0.7439664171E-02 after 2614 steps, step: 0.52364E-02 mylbfgs> Energy and RMS force= -1038.325424 0.1301003422E-01 after 2615 steps, step: 0.86440E-02 mylbfgs> Energy and RMS force= -1038.325535 0.7219663333E-02 after 2616 steps, step: 0.62094E-02 mylbfgs> Energy and RMS force= -1038.325630 0.6197121186E-02 after 2617 steps, step: 0.94367E-02 mylbfgs> Energy and RMS force= -1038.325717 0.7787295981E-02 after 2618 steps, step: 0.66917E-02 mylbfgs> Energy and RMS force= -1038.325784 0.1260423160E-01 after 2619 steps, step: 0.10866E-01 mylbfgs> Energy and RMS force= -1038.325868 0.6075089799E-02 after 2620 steps, step: 0.39194E-02 mylbfgs> Energy and RMS force= -1038.325930 0.5584228776E-02 after 2621 steps, step: 0.45038E-02 mylbfgs> Energy and RMS force= -1038.325988 0.6461311237E-02 after 2622 steps, step: 0.51423E-02 mylbfgs> Energy and RMS force= -1038.326059 0.1198657928E-01 after 2623 steps, step: 0.10733E-01 mylbfgs> Energy and RMS force= -1038.326143 0.5954525476E-02 after 2624 steps, step: 0.71004E-02 mylbfgs> Energy and RMS force= -1038.326196 0.5084779936E-02 after 2625 steps, step: 0.40653E-02 mylbfgs> Energy and RMS force= -1038.326264 0.6497431075E-02 after 2626 steps, step: 0.61973E-02 mylbfgs> Energy and RMS force= -1038.326323 0.1075452370E-01 after 2627 steps, step: 0.89734E-02 mylbfgs> Energy and RMS force= -1038.326396 0.6270989087E-02 after 2628 steps, step: 0.48263E-02 mylbfgs> Energy and RMS force= -1038.326477 0.5247192891E-02 after 2629 steps, step: 0.76460E-02 mylbfgs> Energy and RMS force= -1038.326531 0.6158956200E-02 after 2630 steps, step: 0.48157E-02 mylbfgs> Energy and RMS force= -1038.326595 0.1125825568E-01 after 2631 steps, step: 0.12074E-01 mylbfgs> Energy and RMS force= -1038.326671 0.5464721364E-02 after 2632 steps, step: 0.51127E-02 mylbfgs> Energy and RMS force= -1038.326714 0.4748096855E-02 after 2633 steps, step: 0.32577E-02 mylbfgs> Energy and RMS force= -1038.326768 0.5814976466E-02 after 2634 steps, step: 0.50887E-02 mylbfgs> Energy and RMS force= -1038.326813 0.1010108592E-01 after 2635 steps, step: 0.77437E-02 mylbfgs> Energy and RMS force= -1038.326869 0.5331413120E-02 after 2636 steps, step: 0.46768E-02 mylbfgs> Energy and RMS force= -1038.326918 0.4329436185E-02 after 2637 steps, step: 0.66596E-02 mylbfgs> Energy and RMS force= -1038.326954 0.5192020463E-02 after 2638 steps, step: 0.43035E-02 mylbfgs> Energy and RMS force= -1038.327003 0.9558299018E-02 after 2639 steps, step: 0.97063E-02 mylbfgs> Energy and RMS force= -1038.327061 0.5088118399E-02 after 2640 steps, step: 0.42546E-02 mylbfgs> Energy and RMS force= -1038.327100 0.4329190953E-02 after 2641 steps, step: 0.36693E-02 mylbfgs> Energy and RMS force= -1038.327143 0.5423423614E-02 after 2642 steps, step: 0.42182E-02 mylbfgs> Energy and RMS force= -1038.327179 0.8605009243E-02 after 2643 steps, step: 0.66492E-02 mylbfgs> Energy and RMS force= -1038.327222 0.4925540053E-02 after 2644 steps, step: 0.39185E-02 mylbfgs> Energy and RMS force= -1038.327267 0.4043957665E-02 after 2645 steps, step: 0.56593E-02 mylbfgs> Energy and RMS force= -1038.327296 0.4677522940E-02 after 2646 steps, step: 0.40818E-02 mylbfgs> Energy and RMS force= -1038.327333 0.8759153428E-02 after 2647 steps, step: 0.88238E-02 mylbfgs> Energy and RMS force= -1038.327378 0.4342759499E-02 after 2648 steps, step: 0.30577E-02 mylbfgs> Energy and RMS force= -1038.327405 0.4041131711E-02 after 2649 steps, step: 0.18138E-02 mylbfgs> Energy and RMS force= -1038.327445 0.4898189833E-02 after 2650 steps, step: 0.35244E-02 mylbfgs> Energy and RMS force= -1038.327485 0.8962657497E-02 after 2651 steps, step: 0.83431E-02 mylbfgs> Energy and RMS force= -1038.327537 0.5026813903E-02 after 2652 steps, step: 0.53640E-02 mylbfgs> Energy and RMS force= -1038.327584 0.4080594192E-02 after 2653 steps, step: 0.70329E-02 mylbfgs> Energy and RMS force= -1038.327622 0.5113665243E-02 after 2654 steps, step: 0.66146E-02 mylbfgs> Energy and RMS force= -1038.327662 0.8059066037E-02 after 2655 steps, step: 0.10301E-01 mylbfgs> Energy and RMS force= -1038.327708 0.4666338472E-02 after 2656 steps, step: 0.33066E-02 mylbfgs> Energy and RMS force= -1038.327751 0.4335437322E-02 after 2657 steps, step: 0.32676E-02 mylbfgs> Energy and RMS force= -1038.327789 0.5307566192E-02 after 2658 steps, step: 0.39672E-02 mylbfgs> Energy and RMS force= -1038.327829 0.7901176020E-02 after 2659 steps, step: 0.83738E-02 mylbfgs> Energy and RMS force= -1038.327873 0.4332571852E-02 after 2660 steps, step: 0.44735E-02 mylbfgs> Energy and RMS force= -1038.327911 0.4142833955E-02 after 2661 steps, step: 0.52091E-02 mylbfgs> Energy and RMS force= -1038.327946 0.4947032853E-02 after 2662 steps, step: 0.52890E-02 mylbfgs> Energy and RMS force= -1038.327982 0.8902015905E-02 after 2663 steps, step: 0.91167E-02 mylbfgs> Energy and RMS force= -1038.328028 0.4209509249E-02 after 2664 steps, step: 0.28642E-02 mylbfgs> Energy and RMS force= -1038.328059 0.3794453822E-02 after 2665 steps, step: 0.19232E-02 mylbfgs> Energy and RMS force= -1038.328091 0.4443173383E-02 after 2666 steps, step: 0.30307E-02 mylbfgs> Energy and RMS force= -1038.328125 0.7951396610E-02 after 2667 steps, step: 0.69836E-02 mylbfgs> Energy and RMS force= -1038.328167 0.4069261843E-02 after 2668 steps, step: 0.47535E-02 mylbfgs> Energy and RMS force= -1038.328198 0.3531757411E-02 after 2669 steps, step: 0.45786E-02 mylbfgs> Energy and RMS force= -1038.328233 0.4843514871E-02 after 2670 steps, step: 0.57137E-02 mylbfgs> Energy and RMS force= -1038.328267 0.7930026504E-02 after 2671 steps, step: 0.80675E-02 mylbfgs> Energy and RMS force= -1038.328309 0.4730921526E-02 after 2672 steps, step: 0.35348E-02 mylbfgs> Energy and RMS force= -1038.328352 0.3946796058E-02 after 2673 steps, step: 0.38979E-02 mylbfgs> Energy and RMS force= -1038.328386 0.5052148094E-02 after 2674 steps, step: 0.35267E-02 mylbfgs> Energy and RMS force= -1038.328432 0.6939441753E-02 after 2675 steps, step: 0.75172E-02 mylbfgs> Energy and RMS force= -1038.328476 0.5065262564E-02 after 2676 steps, step: 0.58296E-02 mylbfgs> Energy and RMS force= -1038.328513 0.4038100248E-02 after 2677 steps, step: 0.56697E-02 mylbfgs> Energy and RMS force= -1038.328548 0.4807738630E-02 after 2678 steps, step: 0.50939E-02 mylbfgs> Energy and RMS force= -1038.328583 0.5713970886E-02 after 2679 steps, step: 0.49599E-02 mylbfgs> Energy and RMS force= -1038.328621 0.4342774413E-02 after 2680 steps, step: 0.38595E-02 mylbfgs> Energy and RMS force= -1038.328654 0.3973924888E-02 after 2681 steps, step: 0.38177E-02 mylbfgs> Energy and RMS force= -1038.328680 0.4517492118E-02 after 2682 steps, step: 0.32230E-02 mylbfgs> Energy and RMS force= -1038.328708 0.3964683504E-02 after 2683 steps, step: 0.22838E-02 mylbfgs> Energy and RMS force= -1038.328740 0.4729951949E-02 after 2684 steps, step: 0.44243E-02 mylbfgs> Energy and RMS force= -1038.328764 0.4519754822E-02 after 2685 steps, step: 0.43585E-02 mylbfgs> Energy and RMS force= -1038.328783 0.3500003441E-02 after 2686 steps, step: 0.21143E-02 mylbfgs> Energy and RMS force= -1038.328814 0.3519884793E-02 after 2687 steps, step: 0.39057E-02 mylbfgs> Energy and RMS force= -1038.328835 0.5144805777E-02 after 2688 steps, step: 0.35253E-02 mylbfgs> Energy and RMS force= -1038.328858 0.3711228849E-02 after 2689 steps, step: 0.28622E-02 mylbfgs> Energy and RMS force= -1038.328887 0.3660210340E-02 after 2690 steps, step: 0.47838E-02 mylbfgs> Energy and RMS force= -1038.328905 0.4630527796E-02 after 2691 steps, step: 0.38519E-02 mylbfgs> Energy and RMS force= -1038.328925 0.3596866661E-02 after 2692 steps, step: 0.26687E-02 mylbfgs> Energy and RMS force= -1038.328959 0.4061887818E-02 after 2693 steps, step: 0.63462E-02 mylbfgs> Energy and RMS force= -1038.328980 0.5538359343E-02 after 2694 steps, step: 0.47756E-02 mylbfgs> Energy and RMS force= -1038.329003 0.4113880849E-02 after 2695 steps, step: 0.26328E-02 mylbfgs> Energy and RMS force= -1038.329047 0.3671902648E-02 after 2696 steps, step: 0.70134E-02 mylbfgs> Energy and RMS force= -1038.329068 0.5162292962E-02 after 2697 steps, step: 0.43515E-02 mylbfgs> Energy and RMS force= -1038.329095 0.4045535792E-02 after 2698 steps, step: 0.37948E-02 mylbfgs> Energy and RMS force= -1038.329132 0.5151914533E-02 after 2699 steps, step: 0.72260E-02 mylbfgs> Energy and RMS force= -1038.329154 0.5102124535E-02 after 2700 steps, step: 0.46117E-02 mylbfgs> Energy and RMS force= -1038.329173 0.3572074201E-02 after 2701 steps, step: 0.12940E-02 mylbfgs> Energy and RMS force= -1038.329206 0.3033325410E-02 after 2702 steps, step: 0.36515E-02 mylbfgs> Energy and RMS force= -1038.329227 0.4141881710E-02 after 2703 steps, step: 0.36135E-02 mylbfgs> Energy and RMS force= -1038.329256 0.3536485135E-02 after 2704 steps, step: 0.61212E-02 mylbfgs> Energy and RMS force= -1038.329279 0.4652819515E-02 after 2705 steps, step: 0.53517E-02 mylbfgs> Energy and RMS force= -1038.329302 0.3195139913E-02 after 2706 steps, step: 0.31477E-02 mylbfgs> Energy and RMS force= -1038.329323 0.3198557354E-02 after 2707 steps, step: 0.19835E-02 mylbfgs> Energy and RMS force= -1038.329344 0.4129431739E-02 after 2708 steps, step: 0.30199E-02 mylbfgs> Energy and RMS force= -1038.329366 0.3462948248E-02 after 2709 steps, step: 0.40559E-02 mylbfgs> Energy and RMS force= -1038.329386 0.3067665944E-02 after 2710 steps, step: 0.38171E-02 mylbfgs> Energy and RMS force= -1038.329407 0.3659515317E-02 after 2711 steps, step: 0.48676E-02 mylbfgs> Energy and RMS force= -1038.329425 0.3673250684E-02 after 2712 steps, step: 0.38810E-02 mylbfgs> Energy and RMS force= -1038.329443 0.2855644117E-02 after 2713 steps, step: 0.20147E-02 mylbfgs> Energy and RMS force= -1038.329464 0.3346665855E-02 after 2714 steps, step: 0.31598E-02 mylbfgs> Energy and RMS force= -1038.329479 0.4065426293E-02 after 2715 steps, step: 0.27168E-02 mylbfgs> Energy and RMS force= -1038.329494 0.2869053008E-02 after 2716 steps, step: 0.18545E-02 mylbfgs> Energy and RMS force= -1038.329516 0.2868782794E-02 after 2717 steps, step: 0.43678E-02 mylbfgs> Energy and RMS force= -1038.329529 0.3915188342E-02 after 2718 steps, step: 0.33396E-02 mylbfgs> Energy and RMS force= -1038.329547 0.3308436716E-02 after 2719 steps, step: 0.29601E-02 mylbfgs> Energy and RMS force= -1038.329574 0.4968407354E-02 after 2720 steps, step: 0.65890E-02 mylbfgs> Energy and RMS force= -1038.329593 0.4226879188E-02 after 2721 steps, step: 0.37676E-02 mylbfgs> Energy and RMS force= -1038.329607 0.3036916211E-02 after 2722 steps, step: 0.76945E-03 mylbfgs> Energy and RMS force= -1038.329635 0.2670086948E-02 after 2723 steps, step: 0.32624E-02 mylbfgs> Energy and RMS force= -1038.329650 0.4661594300E-02 after 2724 steps, step: 0.49294E-02 mylbfgs> Energy and RMS force= -1038.329668 0.3179218442E-02 after 2725 steps, step: 0.48059E-02 mylbfgs> Energy and RMS force= -1038.329690 0.2825908733E-02 after 2726 steps, step: 0.67808E-02 mylbfgs> Energy and RMS force= -1038.329703 0.3666273176E-02 after 2727 steps, step: 0.44522E-02 mylbfgs> Energy and RMS force= -1038.329716 0.2823654289E-02 after 2728 steps, step: 0.21266E-02 mylbfgs> Energy and RMS force= -1038.329737 0.2821505738E-02 after 2729 steps, step: 0.33742E-02 mylbfgs> Energy and RMS force= -1038.329750 0.4353801281E-02 after 2730 steps, step: 0.36399E-02 mylbfgs> Energy and RMS force= -1038.329764 0.2874057817E-02 after 2731 steps, step: 0.25541E-02 mylbfgs> Energy and RMS force= -1038.329784 0.2522482753E-02 after 2732 steps, step: 0.62270E-02 mylbfgs> Energy and RMS force= -1038.329796 0.3164622652E-02 after 2733 steps, step: 0.39667E-02 mylbfgs> Energy and RMS force= -1038.329816 0.2990841243E-02 after 2734 steps, step: 0.65804E-02 mylbfgs> Energy and RMS force= -1038.329832 0.4501041516E-02 after 2735 steps, step: 0.58110E-02 mylbfgs> Energy and RMS force= -1038.329849 0.2748113461E-02 after 2736 steps, step: 0.20657E-02 mylbfgs> Energy and RMS force= -1038.329866 0.2568358660E-02 after 2737 steps, step: 0.24214E-02 mylbfgs> Energy and RMS force= -1038.329881 0.3333847615E-02 after 2738 steps, step: 0.48847E-02 mylbfgs> Energy and RMS force= -1038.329898 0.3748612547E-02 after 2739 steps, step: 0.87570E-02 mylbfgs> Energy and RMS force= -1038.329913 0.2539171835E-02 after 2740 steps, step: 0.40560E-02 mylbfgs> Energy and RMS force= -1038.329927 0.2588803184E-02 after 2741 steps, step: 0.39907E-02 mylbfgs> Energy and RMS force= -1038.329942 0.3302662406E-02 after 2742 steps, step: 0.37527E-02 mylbfgs> Energy and RMS force= -1038.329957 0.3622598148E-02 after 2743 steps, step: 0.51572E-02 mylbfgs> Energy and RMS force= -1038.329970 0.2226590983E-02 after 2744 steps, step: 0.17406E-02 mylbfgs> Energy and RMS force= -1038.329982 0.2386497674E-02 after 2745 steps, step: 0.19981E-02 mylbfgs> Energy and RMS force= -1038.329994 0.2969193780E-02 after 2746 steps, step: 0.34618E-02 mylbfgs> Energy and RMS force= -1038.330009 0.3840809309E-02 after 2747 steps, step: 0.75050E-02 mylbfgs> Energy and RMS force= -1038.330023 0.2514347224E-02 after 2748 steps, step: 0.37053E-02 mylbfgs> Energy and RMS force= -1038.330034 0.2568739529E-02 after 2749 steps, step: 0.31664E-02 mylbfgs> Energy and RMS force= -1038.330049 0.3078677862E-02 after 2750 steps, step: 0.43651E-02 mylbfgs> Energy and RMS force= -1038.330060 0.6427075998E-02 after 2751 steps, step: 0.96312E-02 mylbfgs> Energy and RMS force= -1038.330081 0.2662259306E-02 after 2752 steps, step: 0.13723E-02 mylbfgs> Energy and RMS force= -1038.330093 0.2393981500E-02 after 2753 steps, step: 0.17374E-02 mylbfgs> Energy and RMS force= -1038.330106 0.2889746609E-02 after 2754 steps, step: 0.36679E-02 mylbfgs> Energy and RMS force= -1038.330126 0.4296162925E-02 after 2755 steps, step: 0.71729E-02 mylbfgs> Energy and RMS force= -1038.330143 0.3563935382E-02 after 2756 steps, step: 0.97636E-02 mylbfgs> Energy and RMS force= -1038.330155 0.2102346995E-02 after 2757 steps, step: 0.10767E-02 mylbfgs> Energy and RMS force= -1038.330167 0.2531024211E-02 after 2758 steps, step: 0.18104E-02 mylbfgs> Energy and RMS force= -1038.330178 0.3204155291E-02 after 2759 steps, step: 0.28055E-02 mylbfgs> Energy and RMS force= -1038.330197 0.2758373020E-02 after 2760 steps, step: 0.60252E-02 mylbfgs> Energy and RMS force= -1038.330210 0.4131275106E-02 after 2761 steps, step: 0.54488E-02 mylbfgs> Energy and RMS force= -1038.330224 0.2519869264E-02 after 2762 steps, step: 0.32787E-02 mylbfgs> Energy and RMS force= -1038.330236 0.2401288257E-02 after 2763 steps, step: 0.28183E-02 mylbfgs> Energy and RMS force= -1038.330250 0.3183825435E-02 after 2764 steps, step: 0.43229E-02 mylbfgs> Energy and RMS force= -1038.330265 0.3730274226E-02 after 2765 steps, step: 0.75181E-02 mylbfgs> Energy and RMS force= -1038.330278 0.2364313310E-02 after 2766 steps, step: 0.28743E-02 mylbfgs> Energy and RMS force= -1038.330291 0.2425890386E-02 after 2767 steps, step: 0.42290E-02 mylbfgs> Energy and RMS force= -1038.330303 0.2974016174E-02 after 2768 steps, step: 0.50563E-02 mylbfgs> Energy and RMS force= -1038.330318 0.3227227692E-02 after 2769 steps, step: 0.89689E-02 mylbfgs> Energy and RMS force= -1038.330330 0.2585347403E-02 after 2770 steps, step: 0.47089E-02 mylbfgs> Energy and RMS force= -1038.330341 0.2412636887E-02 after 2771 steps, step: 0.27506E-02 mylbfgs> Energy and RMS force= -1038.330353 0.2951280119E-02 after 2772 steps, step: 0.36930E-02 mylbfgs> Energy and RMS force= -1038.330366 0.3472204579E-02 after 2773 steps, step: 0.57299E-02 mylbfgs> Energy and RMS force= -1038.330377 0.2270573375E-02 after 2774 steps, step: 0.28092E-02 mylbfgs> Energy and RMS force= -1038.330391 0.2338597545E-02 after 2775 steps, step: 0.47452E-02 mylbfgs> Energy and RMS force= -1038.330400 0.2856318479E-02 after 2776 steps, step: 0.40528E-02 mylbfgs> Energy and RMS force= -1038.330413 0.2255920620E-02 after 2777 steps, step: 0.56641E-02 mylbfgs> Energy and RMS force= -1038.330423 0.2660695526E-02 after 2778 steps, step: 0.39222E-02 mylbfgs> Energy and RMS force= -1038.330432 0.2158966383E-02 after 2779 steps, step: 0.20494E-02 mylbfgs> Energy and RMS force= -1038.330440 0.2076432027E-02 after 2780 steps, step: 0.16511E-02 mylbfgs> Energy and RMS force= -1038.330450 0.2947593542E-02 after 2781 steps, step: 0.33260E-02 mylbfgs> Energy and RMS force= -1038.330460 0.2264994830E-02 after 2782 steps, step: 0.34759E-02 mylbfgs> Energy and RMS force= -1038.330470 0.2188292101E-02 after 2783 steps, step: 0.37735E-02 mylbfgs> Energy and RMS force= -1038.330481 0.2731823238E-02 after 2784 steps, step: 0.57375E-02 mylbfgs> Energy and RMS force= -1038.330489 0.3638393692E-02 after 2785 steps, step: 0.58112E-02 mylbfgs> Energy and RMS force= -1038.330498 0.1887552396E-02 after 2786 steps, step: 0.83998E-03 mylbfgs> Energy and RMS force= -1038.330505 0.1752351780E-02 after 2787 steps, step: 0.14803E-02 mylbfgs> Energy and RMS force= -1038.330512 0.1926682594E-02 after 2788 steps, step: 0.22061E-02 mylbfgs> Energy and RMS force= -1038.330516 0.4752254145E-02 after 2789 steps, step: 0.58984E-02 mylbfgs> Energy and RMS force= -1038.330526 0.1592946192E-02 after 2790 steps, step: 0.17131E-02 mylbfgs> Energy and RMS force= -1038.330530 0.1323314970E-02 after 2791 steps, step: 0.92598E-03 mylbfgs> Energy and RMS force= -1038.330535 0.1685775364E-02 after 2792 steps, step: 0.21888E-02 mylbfgs> Energy and RMS force= -1038.330542 0.2415696625E-02 after 2793 steps, step: 0.32135E-02 mylbfgs> Energy and RMS force= -1038.330551 0.2078639338E-02 after 2794 steps, step: 0.50210E-02 mylbfgs> Energy and RMS force= -1038.330557 0.1561941425E-02 after 2795 steps, step: 0.18146E-02 mylbfgs> Energy and RMS force= -1038.330563 0.1778284707E-02 after 2796 steps, step: 0.19832E-02 mylbfgs> Energy and RMS force= -1038.330568 0.2227308760E-02 after 2797 steps, step: 0.20816E-02 mylbfgs> Energy and RMS force= -1038.330575 0.1756258682E-02 after 2798 steps, step: 0.28102E-02 mylbfgs> Energy and RMS force= -1038.330581 0.2036391753E-02 after 2799 steps, step: 0.39209E-02 mylbfgs> Energy and RMS force= -1038.330586 0.1820743836E-02 after 2800 steps, step: 0.23994E-02 mylbfgs> Energy and RMS force= -1038.330591 0.1638902820E-02 after 2801 steps, step: 0.13158E-02 mylbfgs> Energy and RMS force= -1038.330597 0.2368131237E-02 after 2802 steps, step: 0.24292E-02 mylbfgs> Energy and RMS force= -1038.330602 0.1788532280E-02 after 2803 steps, step: 0.15869E-02 mylbfgs> Energy and RMS force= -1038.330605 0.1498791876E-02 after 2804 steps, step: 0.70148E-03 mylbfgs> Energy and RMS force= -1038.330611 0.1601800672E-02 after 2805 steps, step: 0.21754E-02 mylbfgs> Energy and RMS force= -1038.330614 0.3115795131E-02 after 2806 steps, step: 0.27950E-02 mylbfgs> Energy and RMS force= -1038.330618 0.1491654338E-02 after 2807 steps, step: 0.66306E-03 mylbfgs> Energy and RMS force= -1038.330622 0.1163833361E-02 after 2808 steps, step: 0.11971E-02 mylbfgs> Energy and RMS force= -1038.330625 0.1378431571E-02 after 2809 steps, step: 0.12776E-02 mylbfgs> Energy and RMS force= -1038.330631 0.1692288929E-02 after 2810 steps, step: 0.25466E-02 mylbfgs> Energy and RMS force= -1038.330629 0.4967852874E-02 after 2811 steps, step: 0.47282E-02 mylbfgs> Energy and RMS force= -1038.330639 0.1189031153E-02 after 2812 steps, step: 0.11609E-02 mylbfgs> Energy and RMS force= -1038.330641 0.9961887929E-03 after 2813 steps, step: 0.28975E-03 mylbfgs> Energy and RMS force= -1038.330645 0.1358336451E-02 after 2814 steps, step: 0.12903E-02 mylbfgs> Energy and RMS force= -1038.330649 0.2198853745E-02 after 2815 steps, step: 0.20608E-02 mylbfgs> Energy and RMS force= -1038.330653 0.1312164334E-02 after 2816 steps, step: 0.27733E-02 mylbfgs> Energy and RMS force= -1038.330656 0.9749052356E-03 after 2817 steps, step: 0.13745E-02 mylbfgs> Energy and RMS force= -1038.330659 0.1448471616E-02 after 2818 steps, step: 0.18202E-02 mylbfgs> Energy and RMS force= -1038.330662 0.1617942201E-02 after 2819 steps, step: 0.13178E-02 mylbfgs> Energy and RMS force= -1038.330665 0.1273085836E-02 after 2820 steps, step: 0.10879E-02 mylbfgs> Energy and RMS force= -1038.330669 0.1882871356E-02 after 2821 steps, step: 0.22788E-02 mylbfgs> Energy and RMS force= -1038.330672 0.1657812430E-02 after 2822 steps, step: 0.11916E-02 mylbfgs> Energy and RMS force= -1038.330674 0.1401613656E-02 after 2823 steps, step: 0.79274E-03 mylbfgs> Energy and RMS force= -1038.330680 0.1616216497E-02 after 2824 steps, step: 0.34194E-02 mylbfgs> Energy and RMS force= -1038.330682 0.2191874548E-02 after 2825 steps, step: 0.21507E-02 mylbfgs> Energy and RMS force= -1038.330685 0.1378494914E-02 after 2826 steps, step: 0.46244E-03 mylbfgs> Energy and RMS force= -1038.330689 0.1027117302E-02 after 2827 steps, step: 0.17086E-02 mylbfgs> Energy and RMS force= -1038.330691 0.1172956201E-02 after 2828 steps, step: 0.13987E-02 mylbfgs> Energy and RMS force= -1038.330693 0.3586026931E-02 after 2829 steps, step: 0.37231E-02 mylbfgs> Energy and RMS force= -1038.330698 0.1107361505E-02 after 2830 steps, step: 0.97137E-03 mylbfgs> Energy and RMS force= -1038.330700 0.8733151588E-03 after 2831 steps, step: 0.48725E-03 mylbfgs> Energy and RMS force= -1038.330703 0.1120039823E-02 after 2832 steps, step: 0.14022E-02 mylbfgs> Energy and RMS force= -1038.330706 0.1623026815E-02 after 2833 steps, step: 0.22745E-02 mylbfgs> Energy and RMS force= -1038.330710 0.1530527102E-02 after 2834 steps, step: 0.38520E-02 mylbfgs> Energy and RMS force= -1038.330713 0.1008829908E-02 after 2835 steps, step: 0.10311E-02 mylbfgs> Energy and RMS force= -1038.330715 0.1109797917E-02 after 2836 steps, step: 0.10823E-02 mylbfgs> Energy and RMS force= -1038.330717 0.1369142756E-02 after 2837 steps, step: 0.13813E-02 mylbfgs> Energy and RMS force= -1038.330721 0.1253926587E-02 after 2838 steps, step: 0.26477E-02 mylbfgs> Energy and RMS force= -1038.330724 0.1432151711E-02 after 2839 steps, step: 0.26511E-02 mylbfgs> Energy and RMS force= -1038.330727 0.1162428576E-02 after 2840 steps, step: 0.16190E-02 mylbfgs> Energy and RMS force= -1038.330730 0.1223588574E-02 after 2841 steps, step: 0.13492E-02 mylbfgs> Energy and RMS force= -1038.330733 0.1782276025E-02 after 2842 steps, step: 0.23813E-02 mylbfgs> Energy and RMS force= -1038.330736 0.1207193708E-02 after 2843 steps, step: 0.16262E-02 mylbfgs> Energy and RMS force= -1038.330739 0.1185407703E-02 after 2844 steps, step: 0.17057E-02 mylbfgs> Energy and RMS force= -1038.330742 0.1469225399E-02 after 2845 steps, step: 0.20341E-02 mylbfgs> Energy and RMS force= -1038.330746 0.1475119852E-02 after 2846 steps, step: 0.32197E-02 mylbfgs> Energy and RMS force= -1038.330749 0.1415581972E-02 after 2847 steps, step: 0.24831E-02 mylbfgs> Energy and RMS force= -1038.330752 0.1226564210E-02 after 2848 steps, step: 0.18522E-02 mylbfgs> Energy and RMS force= -1038.330756 0.1392738579E-02 after 2849 steps, step: 0.22238E-02 mylbfgs> Energy and RMS force= -1038.330760 0.1881743820E-02 after 2850 steps, step: 0.35319E-02 mylbfgs> Energy and RMS force= -1038.330764 0.1266272809E-02 after 2851 steps, step: 0.18934E-02 mylbfgs> Energy and RMS force= -1038.330767 0.1221996416E-02 after 2852 steps, step: 0.20098E-02 mylbfgs> Energy and RMS force= -1038.330771 0.1565981253E-02 after 2853 steps, step: 0.22257E-02 mylbfgs> Energy and RMS force= -1038.330775 0.1533973984E-02 after 2854 steps, step: 0.30155E-02 mylbfgs> Energy and RMS force= -1038.330778 0.1252710159E-02 after 2855 steps, step: 0.19409E-02 mylbfgs> Energy and RMS force= -1038.330782 0.1291457708E-02 after 2856 steps, step: 0.18490E-02 mylbfgs> Energy and RMS force= -1038.330785 0.1727342970E-02 after 2857 steps, step: 0.17246E-02 mylbfgs> Energy and RMS force= -1038.330788 0.1152210605E-02 after 2858 steps, step: 0.15674E-02 mylbfgs> Energy and RMS force= -1038.330791 0.1063153718E-02 after 2859 steps, step: 0.18051E-02 mylbfgs> Energy and RMS force= -1038.330794 0.1431641793E-02 after 2860 steps, step: 0.19095E-02 mylbfgs> Energy and RMS force= -1038.330797 0.1178853995E-02 after 2861 steps, step: 0.17818E-02 mylbfgs> Energy and RMS force= -1038.330800 0.1119097309E-02 after 2862 steps, step: 0.16873E-02 mylbfgs> Energy and RMS force= -1038.330802 0.1347124017E-02 after 2863 steps, step: 0.17160E-02 mylbfgs> Energy and RMS force= -1038.330805 0.1176635668E-02 after 2864 steps, step: 0.12953E-02 mylbfgs> Energy and RMS force= -1038.330807 0.1027674495E-02 after 2865 steps, step: 0.14166E-02 mylbfgs> Energy and RMS force= -1038.330809 0.1275975807E-02 after 2866 steps, step: 0.17795E-02 mylbfgs> Energy and RMS force= -1038.330812 0.1016783511E-02 after 2867 steps, step: 0.14420E-02 mylbfgs> Energy and RMS force= -1038.330814 0.9339341347E-03 after 2868 steps, step: 0.13634E-02 mylbfgs> Energy and RMS force= -1038.330816 0.1266976928E-02 after 2869 steps, step: 0.15670E-02 mylbfgs> Energy and RMS force= -1038.330817 0.9957703616E-03 after 2870 steps, step: 0.10790E-02 mylbfgs> Energy and RMS force= -1038.330819 0.9378104994E-03 after 2871 steps, step: 0.73479E-03 mylbfgs> Energy and RMS force= -1038.330821 0.1268149804E-02 after 2872 steps, step: 0.12675E-02 mylbfgs> Energy and RMS force= -1038.330823 0.1218535405E-02 after 2873 steps, step: 0.14970E-02 mylbfgs> Energy and RMS force= -1038.330825 0.9249105189E-03 after 2874 steps, step: 0.87808E-03 mylbfgs> Energy and RMS force= -1038.330827 0.9802905725E-03 after 2875 steps, step: 0.15671E-02 mylbfgs> Energy and RMS force= -1038.330829 0.1369328435E-02 after 2876 steps, step: 0.12116E-02 mylbfgs> Energy and RMS force= -1038.330831 0.1059505037E-02 after 2877 steps, step: 0.93819E-03 mylbfgs> Energy and RMS force= -1038.330833 0.1254986495E-02 after 2878 steps, step: 0.17035E-02 mylbfgs> Energy and RMS force= -1038.330835 0.1242383806E-02 after 2879 steps, step: 0.98531E-03 mylbfgs> Energy and RMS force= -1038.330836 0.1044519134E-02 after 2880 steps, step: 0.85343E-03 mylbfgs> Energy and RMS force= -1038.330839 0.1554998274E-02 after 2881 steps, step: 0.29804E-02 mylbfgs> Energy and RMS force= -1038.330840 0.1423708509E-02 after 2882 steps, step: 0.16697E-02 mylbfgs> Energy and RMS force= -1038.330842 0.1001447092E-02 after 2883 steps, step: 0.32703E-03 mylbfgs> Energy and RMS force= -1038.330845 0.8672386746E-03 after 2884 steps, step: 0.17892E-02 mylbfgs> Energy and RMS force= -1038.330846 0.1164740629E-02 after 2885 steps, step: 0.15710E-02 mylbfgs> Energy and RMS force= -1038.330849 0.9872725240E-03 after 2886 steps, step: 0.29616E-02 mylbfgs> Energy and RMS force= -1038.330850 0.1411429574E-02 after 2887 steps, step: 0.22476E-02 mylbfgs> Energy and RMS force= -1038.330852 0.8551312499E-03 after 2888 steps, step: 0.11410E-02 mylbfgs> Energy and RMS force= -1038.330854 0.7697665759E-03 after 2889 steps, step: 0.71145E-03 mylbfgs> Energy and RMS force= -1038.330855 0.9641300621E-03 after 2890 steps, step: 0.96506E-03 mylbfgs> Energy and RMS force= -1038.330857 0.1085632214E-02 after 2891 steps, step: 0.17865E-02 mylbfgs> Energy and RMS force= -1038.330858 0.7867210103E-03 after 2892 steps, step: 0.10089E-02 mylbfgs> Energy and RMS force= -1038.330859 0.7499790841E-03 after 2893 steps, step: 0.95287E-03 mylbfgs> Energy and RMS force= -1038.330860 0.9631483144E-03 after 2894 steps, step: 0.93419E-03 mylbfgs> Energy and RMS force= -1038.330862 0.9611121691E-03 after 2895 steps, step: 0.13889E-02 mylbfgs> Energy and RMS force= -1038.330863 0.7520822988E-03 after 2896 steps, step: 0.69351E-03 mylbfgs> Energy and RMS force= -1038.330864 0.7418679740E-03 after 2897 steps, step: 0.73014E-03 mylbfgs> Energy and RMS force= -1038.330865 0.1049162612E-02 after 2898 steps, step: 0.11071E-02 mylbfgs> Energy and RMS force= -1038.330867 0.8622236709E-03 after 2899 steps, step: 0.13387E-02 mylbfgs> Energy and RMS force= -1038.330868 0.8457139863E-03 after 2900 steps, step: 0.14483E-02 mylbfgs> Energy and RMS force= -1038.330870 0.1024846327E-02 after 2901 steps, step: 0.15404E-02 mylbfgs> Energy and RMS force= -1038.330872 0.9655388836E-03 after 2902 steps, step: 0.11787E-02 mylbfgs> Energy and RMS force= -1038.330874 0.9003190404E-03 after 2903 steps, step: 0.12957E-02 mylbfgs> Energy and RMS force= -1038.330875 0.1207854970E-02 after 2904 steps, step: 0.16477E-02 mylbfgs> Energy and RMS force= -1038.330877 0.9378703593E-03 after 2905 steps, step: 0.10368E-02 mylbfgs> Energy and RMS force= -1038.330878 0.8525213230E-03 after 2906 steps, step: 0.10683E-02 mylbfgs> Energy and RMS force= -1038.330880 0.1177411350E-02 after 2907 steps, step: 0.17764E-02 mylbfgs> Energy and RMS force= -1038.330882 0.1173774807E-02 after 2908 steps, step: 0.16953E-02 mylbfgs> Energy and RMS force= -1038.330883 0.7824164379E-03 after 2909 steps, step: 0.46814E-03 mylbfgs> Energy and RMS force= -1038.330884 0.7705094010E-03 after 2910 steps, step: 0.91247E-03 mylbfgs> Energy and RMS force= -1038.330886 0.9770766333E-03 after 2911 steps, step: 0.11633E-02 mylbfgs> Energy and RMS force= -1038.330887 0.9853384689E-03 after 2912 steps, step: 0.23910E-02 mylbfgs> Energy and RMS force= -1038.330889 0.9201629988E-03 after 2913 steps, step: 0.11752E-02 mylbfgs> Energy and RMS force= -1038.330890 0.7155550151E-03 after 2914 steps, step: 0.58289E-03 mylbfgs> Energy and RMS force= -1038.330891 0.7511587074E-03 after 2915 steps, step: 0.91048E-03 mylbfgs> Energy and RMS force= -1038.330892 0.1217961981E-02 after 2916 steps, step: 0.13414E-02 mylbfgs> Energy and RMS force= -1038.330893 0.7226723608E-03 after 2917 steps, step: 0.70392E-03 mylbfgs> Energy and RMS force= -1038.330894 0.6505108781E-03 after 2918 steps, step: 0.10967E-02 mylbfgs> Energy and RMS force= -1038.330895 0.7669056457E-03 after 2919 steps, step: 0.10307E-02 mylbfgs> Energy and RMS force= -1038.330896 0.1364064820E-02 after 2920 steps, step: 0.23100E-02 mylbfgs> Energy and RMS force= -1038.330897 0.6639905837E-03 after 2921 steps, step: 0.67780E-03 mylbfgs> Energy and RMS force= -1038.330898 0.6200493749E-03 after 2922 steps, step: 0.30934E-03 mylbfgs> Energy and RMS force= -1038.330899 0.7297353714E-03 after 2923 steps, step: 0.75979E-03 mylbfgs> Energy and RMS force= -1038.330899 0.1535367237E-02 after 2924 steps, step: 0.17940E-02 mylbfgs> Energy and RMS force= -1038.330900 0.6770808247E-03 after 2925 steps, step: 0.59041E-03 mylbfgs> Energy and RMS force= -1038.330901 0.5408350364E-03 after 2926 steps, step: 0.78311E-03 mylbfgs> Energy and RMS force= -1038.330902 0.6579276089E-03 after 2927 steps, step: 0.99882E-03 mylbfgs> Energy and RMS force= -1038.330903 0.7662719992E-03 after 2928 steps, step: 0.15856E-02 mylbfgs> Energy and RMS force= -1038.330902 0.2390449532E-02 after 2929 steps, step: 0.32482E-02 mylbfgs> Energy and RMS force= -1038.330904 0.5421538457E-03 after 2930 steps, step: 0.88548E-03 mylbfgs> Energy and RMS force= -1038.330905 0.4655323862E-03 after 2931 steps, step: 0.18360E-03 mylbfgs> Energy and RMS force= -1038.330905 0.6001860922E-03 after 2932 steps, step: 0.47020E-03 mylbfgs> Energy and RMS force= -1038.330906 0.1031224910E-02 after 2933 steps, step: 0.96298E-03 mylbfgs> Energy and RMS force= -1038.330907 0.6615447711E-03 after 2934 steps, step: 0.12945E-02 mylbfgs> Energy and RMS force= -1038.330908 0.5515469099E-03 after 2935 steps, step: 0.11315E-02 mylbfgs> Energy and RMS force= -1038.330909 0.9794764871E-03 after 2936 steps, step: 0.14892E-02 mylbfgs> Energy and RMS force= -1038.330910 0.8920191110E-03 after 2937 steps, step: 0.88715E-03 mylbfgs> Energy and RMS force= -1038.330911 0.7056633820E-03 after 2938 steps, step: 0.35524E-03 mylbfgs> Energy and RMS force= -1038.330912 0.9592548372E-03 after 2939 steps, step: 0.10178E-02 mylbfgs> Energy and RMS force= -1038.330913 0.1023881947E-02 after 2940 steps, step: 0.79373E-03 mylbfgs> Energy and RMS force= -1038.330914 0.7632170258E-03 after 2941 steps, step: 0.50312E-03 mylbfgs> Energy and RMS force= -1038.330915 0.6261385483E-03 after 2942 steps, step: 0.19468E-02 mylbfgs> Energy and RMS force= -1038.330916 0.7870178456E-03 after 2943 steps, step: 0.72920E-03 mylbfgs> Energy and RMS force= -1038.330916 0.7178444884E-03 after 2944 steps, step: 0.72847E-03 mylbfgs> Energy and RMS force= -1038.330917 0.1591404690E-02 after 2945 steps, step: 0.16102E-02 mylbfgs> Energy and RMS force= -1038.330918 0.6057148765E-03 after 2946 steps, step: 0.32496E-03 mylbfgs> Energy and RMS force= -1038.330919 0.5126827418E-03 after 2947 steps, step: 0.21012E-03 mylbfgs> Energy and RMS force= -1038.330920 0.6096970210E-03 after 2948 steps, step: 0.81194E-03 mylbfgs> Energy and RMS force= -1038.330920 0.1698025581E-02 after 2949 steps, step: 0.15658E-02 mylbfgs> Energy and RMS force= -1038.330921 0.5970673320E-03 after 2950 steps, step: 0.17700E-03 mylbfgs> Energy and RMS force= -1038.330921 0.3993194092E-03 after 2951 steps, step: 0.42484E-03 mylbfgs> Energy and RMS force= -1038.330921 0.5368804597E-03 after 2952 steps, step: 0.85104E-03 mylbfgs> Energy and RMS force= -1038.330922 0.5707682408E-03 after 2953 steps, step: 0.83265E-03 mylbfgs> Energy and RMS force= -1038.330923 0.1603927514E-02 after 2954 steps, step: 0.21012E-02 mylbfgs> Energy and RMS force= -1038.330924 0.4836323499E-03 after 2955 steps, step: 0.53641E-03 mylbfgs> Energy and RMS force= -1038.330924 0.3955083419E-03 after 2956 steps, step: 0.15987E-03 mylbfgs> Energy and RMS force= -1038.330925 0.4881720734E-03 after 2957 steps, step: 0.52905E-03 mylbfgs> Energy and RMS force= -1038.330925 0.1246732509E-02 after 2958 steps, step: 0.92905E-03 mylbfgs> Energy and RMS force= -1038.330926 0.5544303928E-03 after 2959 steps, step: 0.50763E-03 mylbfgs> Energy and RMS force= -1038.330926 0.3978940756E-03 after 2960 steps, step: 0.70092E-03 mylbfgs> Energy and RMS force= -1038.330927 0.4612304320E-03 after 2961 steps, step: 0.67949E-03 mylbfgs> Energy and RMS force= -1038.330927 0.8017628861E-03 after 2962 steps, step: 0.10012E-02 mylbfgs> Energy and RMS force= -1038.330928 0.5400358682E-03 after 2963 steps, step: 0.12725E-02 mylbfgs> Energy and RMS force= -1038.330929 0.3738764506E-03 after 2964 steps, step: 0.21425E-03 mylbfgs> Energy and RMS force= -1038.330929 0.4993877007E-03 after 2965 steps, step: 0.31205E-03 mylbfgs> Energy and RMS force= -1038.330929 0.7443119690E-03 after 2966 steps, step: 0.60055E-03 mylbfgs> Energy and RMS force= -1038.330930 0.5467307375E-03 after 2967 steps, step: 0.54381E-03 mylbfgs> Energy and RMS force= -1038.330931 0.6201401943E-03 after 2968 steps, step: 0.14356E-02 mylbfgs> Energy and RMS force= -1038.330931 0.7036629684E-03 after 2969 steps, step: 0.68069E-03 mylbfgs> Energy and RMS force= -1038.330931 0.5123076507E-03 after 2970 steps, step: 0.11138E-03 mylbfgs> Energy and RMS force= -1038.330932 0.4297435330E-03 after 2971 steps, step: 0.68542E-03 mylbfgs> Energy and RMS force= -1038.330933 0.5938524589E-03 after 2972 steps, step: 0.56248E-03 mylbfgs> Energy and RMS force= -1038.330933 0.4653046985E-03 after 2973 steps, step: 0.79546E-03 mylbfgs> Energy and RMS force= -1038.330934 0.8404186202E-03 after 2974 steps, step: 0.12465E-02 mylbfgs> Energy and RMS force= -1038.330934 0.4504328220E-03 after 2975 steps, step: 0.63839E-03 mylbfgs> Energy and RMS force= -1038.330934 0.3698362450E-03 after 2976 steps, step: 0.17830E-03 mylbfgs> Energy and RMS force= -1038.330935 0.4786147531E-03 after 2977 steps, step: 0.45359E-03 mylbfgs> Energy and RMS force= -1038.330935 0.7882310628E-03 after 2978 steps, step: 0.76856E-03 mylbfgs> Energy and RMS force= -1038.330936 0.4195082316E-03 after 2979 steps, step: 0.25105E-03 mylbfgs> Energy and RMS force= -1038.330936 0.3371982008E-03 after 2980 steps, step: 0.67050E-03 mylbfgs> Energy and RMS force= -1038.330936 0.3987076445E-03 after 2981 steps, step: 0.51411E-03 mylbfgs> Energy and RMS force= -1038.330937 0.1062153087E-02 after 2982 steps, step: 0.12280E-02 mylbfgs> Energy and RMS force= -1038.330937 0.4196155667E-03 after 2983 steps, step: 0.50755E-03 mylbfgs> Energy and RMS force= -1038.330937 0.3495766983E-03 after 2984 steps, step: 0.16155E-03 mylbfgs> Energy and RMS force= -1038.330938 0.4382395836E-03 after 2985 steps, step: 0.42828E-03 mylbfgs> Energy and RMS force= -1038.330938 0.8480002662E-03 after 2986 steps, step: 0.98243E-03 mylbfgs> Energy and RMS force= -1038.330939 0.4772645639E-03 after 2987 steps, step: 0.84239E-03 mylbfgs> Energy and RMS force= -1038.330939 0.3733732303E-03 after 2988 steps, step: 0.99921E-03 mylbfgs> Energy and RMS force= -1038.330940 0.5334867470E-03 after 2989 steps, step: 0.95469E-03 mylbfgs> Energy and RMS force= -1038.330940 0.7298759770E-03 after 2990 steps, step: 0.12614E-02 mylbfgs> Energy and RMS force= -1038.330941 0.4568441720E-03 after 2991 steps, step: 0.28175E-03 mylbfgs> Energy and RMS force= -1038.330941 0.4443477998E-03 after 2992 steps, step: 0.43195E-03 mylbfgs> Energy and RMS force= -1038.330942 0.5909654152E-03 after 2993 steps, step: 0.50209E-03 mylbfgs> Energy and RMS force= -1038.330942 0.5024806485E-03 after 2994 steps, step: 0.97535E-03 mylbfgs> Energy and RMS force= -1038.330943 0.5409035663E-03 after 2995 steps, step: 0.90847E-03 mylbfgs> Energy and RMS force= -1038.330943 0.5091689793E-03 after 2996 steps, step: 0.92347E-03 mylbfgs> Energy and RMS force= -1038.330944 0.4699351867E-03 after 2997 steps, step: 0.34098E-03 mylbfgs> Energy and RMS force= -1038.330944 0.4356440897E-03 after 2998 steps, step: 0.31518E-03 mylbfgs> Energy and RMS force= -1038.330945 0.5967224313E-03 after 2999 steps, step: 0.62801E-03 mylbfgs> Energy and RMS force= -1038.330945 0.5126901596E-03 after 3000 steps, step: 0.56196E-03 mylbfgs> Energy and RMS force= -1038.330946 0.3922102182E-03 after 3001 steps, step: 0.54098E-03 mylbfgs> Energy and RMS force= -1038.330946 0.3983872477E-03 after 3002 steps, step: 0.76577E-03 mylbfgs> Energy and RMS force= -1038.330946 0.6439589943E-03 after 3003 steps, step: 0.89876E-03 mylbfgs> Energy and RMS force= -1038.330947 0.4256258821E-03 after 3004 steps, step: 0.51374E-03 mylbfgs> Energy and RMS force= -1038.330947 0.3951746281E-03 after 3005 steps, step: 0.48123E-03 mylbfgs> Energy and RMS force= -1038.330948 0.5163826791E-03 after 3006 steps, step: 0.52004E-03 mylbfgs> Energy and RMS force= -1038.330948 0.4984385384E-03 after 3007 steps, step: 0.77482E-03 mylbfgs> Energy and RMS force= -1038.330949 0.5721261805E-03 after 3008 steps, step: 0.83621E-03 mylbfgs> Energy and RMS force= -1038.330949 0.4528272332E-03 after 3009 steps, step: 0.76522E-03 mylbfgs> Energy and RMS force= -1038.330950 0.4510903398E-03 after 3010 steps, step: 0.59973E-03 mylbfgs> Energy and RMS force= -1038.330950 0.5800186960E-03 after 3011 steps, step: 0.79630E-03 mylbfgs> Energy and RMS force= -1038.330950 0.4530791225E-03 after 3012 steps, step: 0.53480E-03 mylbfgs> Energy and RMS force= -1038.330951 0.4196144346E-03 after 3013 steps, step: 0.48401E-03 mylbfgs> Energy and RMS force= -1038.330951 0.5740653829E-03 after 3014 steps, step: 0.72495E-03 mylbfgs> Energy and RMS force= -1038.330952 0.5592560575E-03 after 3015 steps, step: 0.72564E-03 mylbfgs> Energy and RMS force= -1038.330952 0.3976567610E-03 after 3016 steps, step: 0.34567E-03 mylbfgs> Energy and RMS force= -1038.330953 0.4294152928E-03 after 3017 steps, step: 0.71471E-03 mylbfgs> Energy and RMS force= -1038.330953 0.6667463936E-03 after 3018 steps, step: 0.73210E-03 mylbfgs> Energy and RMS force= -1038.330953 0.4453459492E-03 after 3019 steps, step: 0.59266E-03 mylbfgs> Energy and RMS force= -1038.330954 0.4484856504E-03 after 3020 steps, step: 0.10074E-02 mylbfgs> Energy and RMS force= -1038.330954 0.6261242484E-03 after 3021 steps, step: 0.60508E-03 mylbfgs> Energy and RMS force= -1038.330954 0.4686727697E-03 after 3022 steps, step: 0.31648E-03 mylbfgs> Energy and RMS force= -1038.330955 0.4659235479E-03 after 3023 steps, step: 0.91147E-03 mylbfgs> Energy and RMS force= -1038.330955 0.7431746992E-03 after 3024 steps, step: 0.54418E-03 mylbfgs> Energy and RMS force= -1038.330956 0.4686191415E-03 after 3025 steps, step: 0.25023E-03 mylbfgs> Energy and RMS force= -1038.330956 0.3864185782E-03 after 3026 steps, step: 0.72398E-03 mylbfgs> Energy and RMS force= -1038.330956 0.5028378963E-03 after 3027 steps, step: 0.44096E-03 mylbfgs> Energy and RMS force= -1038.330957 0.4971838909E-03 after 3028 steps, step: 0.79037E-03 mylbfgs> Energy and RMS force= -1038.330957 0.6613854291E-03 after 3029 steps, step: 0.54049E-03 mylbfgs> Energy and RMS force= -1038.330957 0.4431385520E-03 after 3030 steps, step: 0.24375E-03 mylbfgs> Energy and RMS force= -1038.330958 0.3895541989E-03 after 3031 steps, step: 0.23814E-03 mylbfgs> Energy and RMS force= -1038.330958 0.4617499468E-03 after 3032 steps, step: 0.48254E-03 mylbfgs> Energy and RMS force= -1038.330958 0.5923276387E-03 after 3033 steps, step: 0.10193E-02 mylbfgs> Energy and RMS force= -1038.330959 0.4267023330E-03 after 3034 steps, step: 0.59062E-03 mylbfgs> Energy and RMS force= -1038.330959 0.4177404570E-03 after 3035 steps, step: 0.55938E-03 mylbfgs> Energy and RMS force= -1038.330959 0.6144752954E-03 after 3036 steps, step: 0.66212E-03 mylbfgs> Energy and RMS force= -1038.330960 0.4171681588E-03 after 3037 steps, step: 0.45330E-03 mylbfgs> Energy and RMS force= -1038.330960 0.4347222517E-03 after 3038 steps, step: 0.52688E-03 mylbfgs> Energy and RMS force= -1038.330960 0.6300131622E-03 after 3039 steps, step: 0.70190E-03 mylbfgs> Energy and RMS force= -1038.330961 0.5573391616E-03 after 3040 steps, step: 0.89375E-03 mylbfgs> Energy and RMS force= -1038.330961 0.4220064818E-03 after 3041 steps, step: 0.41516E-03 mylbfgs> Energy and RMS force= -1038.330961 0.5908811016E-03 after 3042 steps, step: 0.79517E-03 mylbfgs> Energy and RMS force= -1038.330962 0.6377662699E-03 after 3043 steps, step: 0.39220E-03 mylbfgs> Energy and RMS force= -1038.330962 0.5266399396E-03 after 3044 steps, step: 0.26297E-03 mylbfgs> Energy and RMS force= -1038.330962 0.7955525248E-03 after 3045 steps, step: 0.93026E-03 mylbfgs> Energy and RMS force= -1038.330963 0.6165320215E-03 after 3046 steps, step: 0.44277E-03 mylbfgs> Energy and RMS force= -1038.330963 0.4509345762E-03 after 3047 steps, step: 0.12732E-03 mylbfgs> Energy and RMS force= -1038.330963 0.4199386455E-03 after 3048 steps, step: 0.78019E-03 mylbfgs> Energy and RMS force= -1038.330964 0.4720307159E-03 after 3049 steps, step: 0.54773E-03 mylbfgs> Energy and RMS force= -1038.330964 0.1482523272E-02 after 3050 steps, step: 0.18078E-02 mylbfgs> Energy and RMS force= -1038.330965 0.4499665029E-03 after 3051 steps, step: 0.38337E-03 mylbfgs> Energy and RMS force= -1038.330965 0.3678577108E-03 after 3052 steps, step: 0.15437E-03 mylbfgs> Energy and RMS force= -1038.330966 0.5483423975E-03 after 3053 steps, step: 0.42673E-03 mylbfgs> Energy and RMS force= -1038.330966 0.1071590038E-02 after 3054 steps, step: 0.99137E-03 mylbfgs> Energy and RMS force= -1038.330966 0.5410086441E-03 after 3055 steps, step: 0.37395E-03 mylbfgs> Energy and RMS force= -1038.330967 0.4304362668E-03 after 3056 steps, step: 0.90843E-03 mylbfgs> Energy and RMS force= -1038.330967 0.4844811167E-03 after 3057 steps, step: 0.68500E-03 mylbfgs> Energy and RMS force= -1038.330968 0.5479329789E-03 after 3058 steps, step: 0.14522E-02 mylbfgs> Energy and RMS force= -1038.330967 0.2936581821E-02 after 3059 steps, step: 0.25191E-02 mylbfgs> Energy and RMS force= -1038.330969 0.4828938757E-03 after 3060 steps, step: 0.76531E-03 mylbfgs> Energy and RMS force= -1038.330969 0.3654710977E-03 after 3061 steps, step: 0.12819E-03 mylbfgs> Energy and RMS force= -1038.330970 0.4813650864E-03 after 3062 steps, step: 0.55687E-03 mylbfgs> Energy and RMS force= -1038.330970 0.9371058306E-03 after 3063 steps, step: 0.81678E-03 mylbfgs> Energy and RMS force= -1038.330971 0.5247410004E-03 after 3064 steps, step: 0.75295E-03 mylbfgs> Energy and RMS force= -1038.330971 0.3877194584E-03 after 3065 steps, step: 0.11228E-02 mylbfgs> Energy and RMS force= -1038.330971 0.5106615092E-03 after 3066 steps, step: 0.76063E-03 mylbfgs> Energy and RMS force= -1038.330972 0.8641209086E-03 after 3067 steps, step: 0.14124E-02 mylbfgs> Energy and RMS force= -1038.330972 0.4423833820E-03 after 3068 steps, step: 0.22964E-03 mylbfgs> Energy and RMS force= -1038.330972 0.4169430067E-03 after 3069 steps, step: 0.23123E-03 mylbfgs> Energy and RMS force= -1038.330973 0.4832133985E-03 after 3070 steps, step: 0.34286E-03 mylbfgs> Energy and RMS force= -1038.330973 0.9132917666E-03 after 3071 steps, step: 0.10193E-02 mylbfgs> Energy and RMS force= -1038.330973 0.3842913229E-03 after 3072 steps, step: 0.38302E-03 mylbfgs> Energy and RMS force= -1038.330974 0.3378806084E-03 after 3073 steps, step: 0.51138E-03 mylbfgs> Energy and RMS force= -1038.330974 0.3935205665E-03 after 3074 steps, step: 0.46983E-03 mylbfgs> Energy and RMS force= -1038.330974 0.5292141538E-03 after 3075 steps, step: 0.74750E-03 mylbfgs> Energy and RMS force= -1038.330974 0.1614371958E-02 after 3076 steps, step: 0.13557E-02 mylbfgs> Energy and RMS force= -1038.330975 0.3496718849E-03 after 3077 steps, step: 0.57985E-03 mylbfgs> Energy and RMS force= -1038.330975 0.3056506078E-03 after 3078 steps, step: 0.15953E-03 mylbfgs> Energy and RMS force= -1038.330975 0.4243047887E-03 after 3079 steps, step: 0.22017E-03 mylbfgs> Energy and RMS force= -1038.330976 0.7189271529E-03 after 3080 steps, step: 0.53113E-03 mylbfgs> Energy and RMS force= -1038.330976 0.5271254044E-03 after 3081 steps, step: 0.10181E-02 mylbfgs> Energy and RMS force= -1038.330976 0.3669133027E-03 after 3082 steps, step: 0.62717E-03 mylbfgs> Energy and RMS force= -1038.330977 0.6235722036E-03 after 3083 steps, step: 0.92990E-03 mylbfgs> Energy and RMS force= -1038.330977 0.6914681026E-03 after 3084 steps, step: 0.53452E-03 mylbfgs> Energy and RMS force= -1038.330977 0.5006197303E-03 after 3085 steps, step: 0.13586E-03 mylbfgs> Energy and RMS force= -1038.330978 0.3861292982E-03 after 3086 steps, step: 0.51244E-03 mylbfgs> Energy and RMS force= -1038.330978 0.4424168873E-03 after 3087 steps, step: 0.36845E-03 mylbfgs> Energy and RMS force= -1038.330978 0.4653582907E-03 after 3088 steps, step: 0.10568E-02 mylbfgs> Energy and RMS force= -1038.330978 0.1434782571E-02 after 3089 steps, step: 0.94232E-03 mylbfgs> Energy and RMS force= -1038.330979 0.3953973897E-03 after 3090 steps, step: 0.23125E-03 mylbfgs> Energy and RMS force= -1038.330979 0.2860854487E-03 after 3091 steps, step: 0.92029E-04 mylbfgs> Energy and RMS force= -1038.330979 0.3677331487E-03 after 3092 steps, step: 0.34628E-03 mylbfgs> Energy and RMS force= -1038.330979 0.4405226455E-03 after 3093 steps, step: 0.46453E-03 mylbfgs> Energy and RMS force= -1038.330979 0.9902557504E-03 after 3094 steps, step: 0.10460E-02 mylbfgs> Energy and RMS force= -1038.330980 0.3055598425E-03 after 3095 steps, step: 0.15185E-03 mylbfgs> Energy and RMS force= -1038.330980 0.3002071745E-03 after 3096 steps, step: 0.97013E-04 mylbfgs> Energy and RMS force= -1038.330980 0.3941719224E-03 after 3097 steps, step: 0.29040E-03 mylbfgs> Energy and RMS force= -1038.330980 0.9478362846E-03 after 3098 steps, step: 0.54727E-03 mylbfgs> Energy and RMS force= -1038.330980 0.3999750436E-03 after 3099 steps, step: 0.28096E-03 mylbfgs> Energy and RMS force= -1038.330981 0.3068702106E-03 after 3100 steps, step: 0.31570E-03 mylbfgs> Energy and RMS force= -1038.330981 0.4012431030E-03 after 3101 steps, step: 0.37968E-03 mylbfgs> Energy and RMS force= -1038.330981 0.4296110874E-03 after 3102 steps, step: 0.55820E-03 mylbfgs> Energy and RMS force= -1038.330982 0.5489673373E-03 after 3103 steps, step: 0.10503E-02 mylbfgs> Energy and RMS force= -1038.330981 0.1545071362E-02 after 3104 steps, step: 0.15530E-02 mylbfgs> Energy and RMS force= -1038.330982 0.3063464374E-03 after 3105 steps, step: 0.51411E-03 mylbfgs> Energy and RMS force= -1038.330982 0.2540921820E-03 after 3106 steps, step: 0.14164E-03 mylbfgs> Energy and RMS force= -1038.330983 0.4364675946E-03 after 3107 steps, step: 0.39723E-03 mylbfgs> Energy and RMS force= -1038.330983 0.6600290886E-03 after 3108 steps, step: 0.54475E-03 mylbfgs> Energy and RMS force= -1038.330983 0.3619215268E-03 after 3109 steps, step: 0.38309E-03 mylbfgs> Energy and RMS force= -1038.330983 0.2960000490E-03 after 3110 steps, step: 0.75660E-03 mylbfgs> Energy and RMS force= -1038.330983 0.3505922033E-03 after 3111 steps, step: 0.35375E-03 mylbfgs> Energy and RMS force= -1038.330984 0.5374007663E-03 after 3112 steps, step: 0.99203E-03 mylbfgs> Energy and RMS force= -1038.330984 0.4023290952E-03 after 3113 steps, step: 0.18463E-03 mylbfgs> Energy and RMS force= -1038.330984 0.3143569616E-03 after 3114 steps, step: 0.15657E-03 mylbfgs> Energy and RMS force= -1038.330984 0.3108265310E-03 after 3115 steps, step: 0.18143E-03 mylbfgs> Energy and RMS force= -1038.330984 0.4198685343E-03 after 3116 steps, step: 0.46278E-03 mylbfgs> Energy and RMS force= -1038.330985 0.3348008434E-03 after 3117 steps, step: 0.60493E-03 mylbfgs> Energy and RMS force= -1038.330985 0.4950467177E-03 after 3118 steps, step: 0.74848E-03 mylbfgs> Energy and RMS force= -1038.330985 0.3239534302E-03 after 3119 steps, step: 0.27433E-03 mylbfgs> Energy and RMS force= -1038.330985 0.3140297512E-03 after 3120 steps, step: 0.15266E-03 mylbfgs> Energy and RMS force= -1038.330985 0.3861412736E-03 after 3121 steps, step: 0.26458E-03 mylbfgs> Energy and RMS force= -1038.330985 0.7981322096E-03 after 3122 steps, step: 0.54499E-03 mylbfgs> Energy and RMS force= -1038.330986 0.3163110183E-03 after 3123 steps, step: 0.99653E-04 mylbfgs> Energy and RMS force= -1038.330986 0.2723589183E-03 after 3124 steps, step: 0.16897E-03 mylbfgs> Energy and RMS force= -1038.330986 0.3422798141E-03 after 3125 steps, step: 0.31576E-03 mylbfgs> Energy and RMS force= -1038.330986 0.4140010429E-03 after 3126 steps, step: 0.48269E-03 mylbfgs> Energy and RMS force= -1038.330986 0.1177197318E-02 after 3127 steps, step: 0.11330E-02 mylbfgs> Energy and RMS force= -1038.330987 0.2749874096E-03 after 3128 steps, step: 0.25321E-03 mylbfgs> Energy and RMS force= -1038.330987 0.2476018959E-03 after 3129 steps, step: 0.68138E-04 mylbfgs> Energy and RMS force= -1038.330987 0.3114483515E-03 after 3130 steps, step: 0.19062E-03 mylbfgs> Energy and RMS force= -1038.330987 0.3677213371E-03 after 3131 steps, step: 0.38005E-03 mylbfgs> Energy and RMS force= -1038.330987 0.1191676439E-02 after 3132 steps, step: 0.12004E-02 mylbfgs> Energy and RMS force= -1038.330988 0.2713059866E-03 after 3133 steps, step: 0.24566E-03 mylbfgs> Energy and RMS force= -1038.330988 0.2270618382E-03 after 3134 steps, step: 0.78652E-04 mylbfgs> Energy and RMS force= -1038.330988 0.3048674310E-03 after 3135 steps, step: 0.33617E-03 mylbfgs> Energy and RMS force= -1038.330988 0.6083967217E-03 after 3136 steps, step: 0.55182E-03 mylbfgs> Energy and RMS force= -1038.330988 0.3150145729E-03 after 3137 steps, step: 0.34396E-03 mylbfgs> Energy and RMS force= -1038.330988 0.2332383391E-03 after 3138 steps, step: 0.30464E-03 mylbfgs> Energy and RMS force= -1038.330988 0.3887069842E-03 after 3139 steps, step: 0.26525E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2914191034E-03 after 3140 steps, step: 0.22625E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2325659744E-03 after 3141 steps, step: 0.21489E-03 mylbfgs> Energy and RMS force= -1038.330989 0.3689789754E-03 after 3142 steps, step: 0.36915E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2865124982E-03 after 3143 steps, step: 0.29953E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2341697187E-03 after 3144 steps, step: 0.11040E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2288583384E-03 after 3145 steps, step: 0.40433E-03 mylbfgs> Energy and RMS force= -1038.330989 0.5068999208E-03 after 3146 steps, step: 0.32437E-03 mylbfgs> Energy and RMS force= -1038.330989 0.2485827723E-03 after 3147 steps, step: 0.12985E-03 mylbfgs> Energy and RMS force= -1038.330989 0.1934277803E-03 after 3148 steps, step: 0.18238E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2441730934E-03 after 3149 steps, step: 0.23985E-03 mylbfgs> Energy and RMS force= -1038.330990 0.5285041574E-03 after 3150 steps, step: 0.41167E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2318433710E-03 after 3151 steps, step: 0.15805E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1790930222E-03 after 3152 steps, step: 0.17134E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2082496518E-03 after 3153 steps, step: 0.22450E-03 mylbfgs> Energy and RMS force= -1038.330990 0.2719941200E-03 after 3154 steps, step: 0.31235E-03 mylbfgs> Energy and RMS force= -1038.330990 0.5685985163E-03 after 3155 steps, step: 0.59382E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1365664820E-03 after 3156 steps, step: 0.21091E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1324870132E-03 after 3157 steps, step: 0.56823E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1625174564E-03 after 3158 steps, step: 0.74060E-04 mylbfgs> Energy and RMS force= -1038.330990 0.4391418503E-03 after 3159 steps, step: 0.16524E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1461808573E-03 after 3160 steps, step: 0.90896E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1085052396E-03 after 3161 steps, step: 0.10062E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1391507433E-03 after 3162 steps, step: 0.13920E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1735300660E-03 after 3163 steps, step: 0.15345E-03 mylbfgs> Energy and RMS force= -1038.330990 0.4773470352E-03 after 3164 steps, step: 0.24315E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1238591143E-03 after 3165 steps, step: 0.71628E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1083822766E-03 after 3166 steps, step: 0.51821E-04 mylbfgs> Energy and RMS force= -1038.330990 0.1483709668E-03 after 3167 steps, step: 0.72940E-04 mylbfgs> Energy and RMS force= -1038.330990 0.2570828119E-03 after 3168 steps, step: 0.10574E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1611009892E-03 after 3169 steps, step: 0.13603E-03 mylbfgs> Energy and RMS force= -1038.330990 0.1219995858E-03 after 3170 steps, step: 0.17271E-03 mylbfgs> Energy and RMS force= -1038.330991 0.2097505630E-03 after 3171 steps, step: 0.19774E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1900837732E-03 after 3172 steps, step: 0.15201E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1440797921E-03 after 3173 steps, step: 0.46812E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1985681422E-03 after 3174 steps, step: 0.11074E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1931611100E-03 after 3175 steps, step: 0.80228E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1497915965E-03 after 3176 steps, step: 0.42129E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1389087482E-03 after 3177 steps, step: 0.23348E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1903399467E-03 after 3178 steps, step: 0.10256E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1546672657E-03 after 3179 steps, step: 0.52852E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1856094634E-03 after 3180 steps, step: 0.16918E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1892903096E-03 after 3181 steps, step: 0.68069E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1438459552E-03 after 3182 steps, step: 0.25189E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1277980383E-03 after 3183 steps, step: 0.10809E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1821667493E-03 after 3184 steps, step: 0.90000E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1445123450E-03 after 3185 steps, step: 0.79788E-04 mylbfgs> Energy and RMS force= -1038.330991 0.2068587237E-03 after 3186 steps, step: 0.17114E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1317424599E-03 after 3187 steps, step: 0.57308E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1168156912E-03 after 3188 steps, step: 0.28816E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1376436795E-03 after 3189 steps, step: 0.10237E-03 mylbfgs> Energy and RMS force= -1038.330991 0.2716489742E-03 after 3190 steps, step: 0.12507E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1067878522E-03 after 3191 steps, step: 0.24237E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8011315907E-04 after 3192 steps, step: 0.53519E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1104633589E-03 after 3193 steps, step: 0.96829E-04 mylbfgs> Energy and RMS force= -1038.330991 0.2131635455E-03 after 3194 steps, step: 0.11194E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1112460795E-03 after 3195 steps, step: 0.82057E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8789199872E-04 after 3196 steps, step: 0.49719E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1067082253E-03 after 3197 steps, step: 0.55850E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1724628338E-03 after 3198 steps, step: 0.86112E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9422048893E-04 after 3199 steps, step: 0.75425E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7880762826E-04 after 3200 steps, step: 0.40581E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1326244150E-03 after 3201 steps, step: 0.81275E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1676693915E-03 after 3202 steps, step: 0.88050E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9735025442E-04 after 3203 steps, step: 0.26883E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8943551375E-04 after 3204 steps, step: 0.71879E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1010396945E-03 after 3205 steps, step: 0.45966E-04 mylbfgs> Energy and RMS force= -1038.330991 0.2822080987E-03 after 3206 steps, step: 0.14863E-03 mylbfgs> Energy and RMS force= -1038.330991 0.8004607410E-04 after 3207 steps, step: 0.22315E-04 mylbfgs> Energy and RMS force= -1038.330991 0.7157466499E-04 after 3208 steps, step: 0.17966E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8630551909E-04 after 3209 steps, step: 0.41442E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9885454999E-04 after 3210 steps, step: 0.82173E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3241902291E-03 after 3211 steps, step: 0.20140E-03 mylbfgs> Energy and RMS force= -1038.330991 0.7435054217E-04 after 3212 steps, step: 0.35681E-04 mylbfgs> Energy and RMS force= -1038.330991 0.6201877441E-04 after 3213 steps, step: 0.22095E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8527395316E-04 after 3214 steps, step: 0.85680E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1351100242E-03 after 3215 steps, step: 0.12561E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1119777899E-03 after 3216 steps, step: 0.18196E-03 mylbfgs> Energy and RMS force= -1038.330991 0.7663752661E-04 after 3217 steps, step: 0.68729E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1066006588E-03 after 3218 steps, step: 0.93882E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1496400597E-03 after 3219 steps, step: 0.80938E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1091505557E-03 after 3220 steps, step: 0.65422E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1087003460E-03 after 3221 steps, step: 0.17134E-03 mylbfgs> Energy and RMS force= -1038.330991 0.1795892027E-03 after 3222 steps, step: 0.93453E-04 mylbfgs> Energy and RMS force= -1038.330991 0.1047841194E-03 after 3223 steps, step: 0.12185E-04 mylbfgs> Energy and RMS force= -1038.330991 0.8157058650E-04 after 3224 steps, step: 0.43182E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9155780828E-04 after 3225 steps, step: 0.46500E-04 mylbfgs> Energy and RMS force= -1038.330991 0.9492137032E-04 after 3226 steps, step: 0.94378E-04 mylbfgs> Energy and RMS force= -1038.330991 0.3261814695E-03 after 3227 steps, step: 0.16189E-03 mylbfgs> Energy and RMS force= -1038.330992 0.8237531173E-04 after 3228 steps, step: 0.43592E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5895655949E-04 after 3229 steps, step: 0.24259E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8488508276E-04 after 3230 steps, step: 0.82965E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1901829564E-03 after 3231 steps, step: 0.12621E-03 mylbfgs> Energy and RMS force= -1038.330992 0.9172252094E-04 after 3232 steps, step: 0.49527E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7032621298E-04 after 3233 steps, step: 0.77376E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8491015897E-04 after 3234 steps, step: 0.76785E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1745878483E-03 after 3235 steps, step: 0.13863E-03 mylbfgs> Energy and RMS force= -1038.330992 0.8380308292E-04 after 3236 steps, step: 0.11266E-03 mylbfgs> Energy and RMS force= -1038.330992 0.6599352739E-04 after 3237 steps, step: 0.39550E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9941801317E-04 after 3238 steps, step: 0.64990E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1327531292E-03 after 3239 steps, step: 0.78764E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8728993082E-04 after 3240 steps, step: 0.38470E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7543302337E-04 after 3241 steps, step: 0.11614E-03 mylbfgs> Energy and RMS force= -1038.330992 0.9340573952E-04 after 3242 steps, step: 0.62121E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1371696985E-03 after 3243 steps, step: 0.17757E-03 mylbfgs> Energy and RMS force= -1038.330992 0.1244023122E-03 after 3244 steps, step: 0.67016E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9046663980E-04 after 3245 steps, step: 0.28945E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8303226240E-04 after 3246 steps, step: 0.55582E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1144147391E-03 after 3247 steps, step: 0.74192E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9561389320E-04 after 3248 steps, step: 0.99711E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8243326828E-04 after 3249 steps, step: 0.84276E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7379749855E-04 after 3250 steps, step: 0.69317E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8662118326E-04 after 3251 steps, step: 0.59889E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1359665973E-03 after 3252 steps, step: 0.79736E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7079203432E-04 after 3253 steps, step: 0.31901E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7614244560E-04 after 3254 steps, step: 0.35992E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8553478314E-04 after 3255 steps, step: 0.60564E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2430059400E-03 after 3256 steps, step: 0.13599E-03 mylbfgs> Energy and RMS force= -1038.330992 0.8124337619E-04 after 3257 steps, step: 0.40094E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6216288361E-04 after 3258 steps, step: 0.29029E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8338928734E-04 after 3259 steps, step: 0.57575E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9244276429E-04 after 3260 steps, step: 0.78217E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3434827424E-03 after 3261 steps, step: 0.18768E-03 mylbfgs> Energy and RMS force= -1038.330992 0.8279381285E-04 after 3262 steps, step: 0.33179E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5536409568E-04 after 3263 steps, step: 0.15400E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7144519820E-04 after 3264 steps, step: 0.51639E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1021394671E-03 after 3265 steps, step: 0.68266E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1020077433E-03 after 3266 steps, step: 0.13173E-03 mylbfgs> Energy and RMS force= -1038.330992 0.5629576858E-04 after 3267 steps, step: 0.20441E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6722256812E-04 after 3268 steps, step: 0.23065E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7996979220E-04 after 3269 steps, step: 0.32898E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1408966767E-03 after 3270 steps, step: 0.99748E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5530891694E-04 after 3271 steps, step: 0.32824E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5815872528E-04 after 3272 steps, step: 0.24093E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6782871072E-04 after 3273 steps, step: 0.43475E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2048028064E-03 after 3274 steps, step: 0.96009E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6181599026E-04 after 3275 steps, step: 0.19133E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4364604942E-04 after 3276 steps, step: 0.14322E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5539950300E-04 after 3277 steps, step: 0.29882E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5944318848E-04 after 3278 steps, step: 0.38913E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1795844337E-03 after 3279 steps, step: 0.93006E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4569068442E-04 after 3280 steps, step: 0.23585E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3554443409E-04 after 3281 steps, step: 0.11744E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4631412355E-04 after 3282 steps, step: 0.25807E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8002892775E-04 after 3283 steps, step: 0.38259E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6973222820E-04 after 3284 steps, step: 0.63759E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4294210108E-04 after 3285 steps, step: 0.22109E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4945253150E-04 after 3286 steps, step: 0.24953E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7129542867E-04 after 3287 steps, step: 0.24227E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5511186668E-04 after 3288 steps, step: 0.35787E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6338867045E-04 after 3289 steps, step: 0.60285E-04 mylbfgs> Energy and RMS force= -1038.330992 0.7165063855E-04 after 3290 steps, step: 0.54826E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4508741258E-04 after 3291 steps, step: 0.99316E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4493423208E-04 after 3292 steps, step: 0.22297E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6137702976E-04 after 3293 steps, step: 0.36162E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8502547747E-04 after 3294 steps, step: 0.82909E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4284603295E-04 after 3295 steps, step: 0.23437E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4520773465E-04 after 3296 steps, step: 0.23942E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4993054238E-04 after 3297 steps, step: 0.33127E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1294168737E-03 after 3298 steps, step: 0.61749E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4492755852E-04 after 3299 steps, step: 0.25170E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3440732302E-04 after 3300 steps, step: 0.14812E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4420374612E-04 after 3301 steps, step: 0.26431E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5675683969E-04 after 3302 steps, step: 0.38865E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1029405906E-03 after 3303 steps, step: 0.85132E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3899865467E-04 after 3304 steps, step: 0.15796E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3999472946E-04 after 3305 steps, step: 0.12427E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4869403644E-04 after 3306 steps, step: 0.25617E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1034288599E-03 after 3307 steps, step: 0.56604E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4409966271E-04 after 3308 steps, step: 0.36818E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3457267526E-04 after 3309 steps, step: 0.29293E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4243299768E-04 after 3310 steps, step: 0.37193E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6936679136E-04 after 3311 steps, step: 0.60755E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5652259253E-04 after 3312 steps, step: 0.71093E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4034956722E-04 after 3313 steps, step: 0.18791E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4242785194E-04 after 3314 steps, step: 0.18840E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5009916252E-04 after 3315 steps, step: 0.23474E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6151419256E-04 after 3316 steps, step: 0.64477E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6043337179E-04 after 3317 steps, step: 0.47797E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4030433410E-04 after 3318 steps, step: 0.15086E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3644026393E-04 after 3319 steps, step: 0.28380E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4909942579E-04 after 3320 steps, step: 0.35555E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4611301556E-04 after 3321 steps, step: 0.44448E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3595237036E-04 after 3322 steps, step: 0.24346E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3443653217E-04 after 3323 steps, step: 0.23407E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4151743113E-04 after 3324 steps, step: 0.29940E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5002519115E-04 after 3325 steps, step: 0.48600E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3160159181E-04 after 3326 steps, step: 0.23670E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3150692180E-04 after 3327 steps, step: 0.20797E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3985409333E-04 after 3328 steps, step: 0.27469E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4515708864E-04 after 3329 steps, step: 0.43642E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2843809147E-04 after 3330 steps, step: 0.15798E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3097056209E-04 after 3331 steps, step: 0.21213E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3505238362E-04 after 3332 steps, step: 0.21847E-04 mylbfgs> Energy and RMS force= -1038.330992 0.5283574056E-04 after 3333 steps, step: 0.47260E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2707855855E-04 after 3334 steps, step: 0.17600E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2732149893E-04 after 3335 steps, step: 0.11684E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3367383177E-04 after 3336 steps, step: 0.20892E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6941152559E-04 after 3337 steps, step: 0.36107E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2583883822E-04 after 3338 steps, step: 0.64650E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2087411452E-04 after 3339 steps, step: 0.91632E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2598795240E-04 after 3340 steps, step: 0.13212E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2781549125E-04 after 3341 steps, step: 0.22403E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1009229091E-03 after 3342 steps, step: 0.50195E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2555884798E-04 after 3343 steps, step: 0.12513E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1793515473E-04 after 3344 steps, step: 0.74811E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2479916302E-04 after 3345 steps, step: 0.18618E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4075184975E-04 after 3346 steps, step: 0.27377E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2237609729E-04 after 3347 steps, step: 0.22470E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1739754760E-04 after 3348 steps, step: 0.14857E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2994222887E-04 after 3349 steps, step: 0.18390E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3315818718E-04 after 3350 steps, step: 0.19557E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1829066822E-04 after 3351 steps, step: 0.73994E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1684790472E-04 after 3352 steps, step: 0.17309E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1873663102E-04 after 3353 steps, step: 0.98779E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5487550099E-04 after 3354 steps, step: 0.33667E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1503163034E-04 after 3355 steps, step: 0.81305E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1304227343E-04 after 3356 steps, step: 0.61152E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1650117566E-04 after 3357 steps, step: 0.95678E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3412443271E-04 after 3358 steps, step: 0.15810E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1790678054E-04 after 3359 steps, step: 0.12158E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1360077969E-04 after 3360 steps, step: 0.13212E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1832094594E-04 after 3361 steps, step: 0.11259E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2511011052E-04 after 3362 steps, step: 0.13945E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1719665112E-04 after 3363 steps, step: 0.87737E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1696317257E-04 after 3364 steps, step: 0.14638E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2242159100E-04 after 3365 steps, step: 0.11950E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1794940776E-04 after 3366 steps, step: 0.99224E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2483778732E-04 after 3367 steps, step: 0.23915E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2379430738E-04 after 3368 steps, step: 0.14659E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1745801885E-04 after 3369 steps, step: 0.37140E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1553470440E-04 after 3370 steps, step: 0.15531E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2475393259E-04 after 3371 steps, step: 0.15482E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1817598148E-04 after 3372 steps, step: 0.19304E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1789231229E-04 after 3373 steps, step: 0.18795E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1734381785E-04 after 3374 steps, step: 0.13247E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1414933624E-04 after 3375 steps, step: 0.59345E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1988780836E-04 after 3376 steps, step: 0.12542E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1575922932E-04 after 3377 steps, step: 0.60137E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1351793910E-04 after 3378 steps, step: 0.51589E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1635257776E-04 after 3379 steps, step: 0.16200E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2976115264E-04 after 3380 steps, step: 0.12298E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1343886385E-04 after 3381 steps, step: 0.23739E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1063879211E-04 after 3382 steps, step: 0.49377E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1388305909E-04 after 3383 steps, step: 0.79359E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1494655006E-04 after 3384 steps, step: 0.12908E-04 mylbfgs> Energy and RMS force= -1038.330992 0.3322882322E-04 after 3385 steps, step: 0.30150E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1309850807E-04 after 3386 steps, step: 0.17072E-04 mylbfgs> Energy and RMS force= -1038.330992 0.9886573489E-05 after 3387 steps, step: 0.10292E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1474777562E-04 after 3388 steps, step: 0.18440E-04 mylbfgs> Energy and RMS force= -1038.330992 0.2552401357E-04 after 3389 steps, step: 0.23361E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1434408852E-04 after 3390 steps, step: 0.59018E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1168925887E-04 after 3391 steps, step: 0.15411E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1242106359E-04 after 3392 steps, step: 0.92339E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4977416165E-04 after 3393 steps, step: 0.28398E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1013418259E-04 after 3394 steps, step: 0.44226E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8150251095E-05 after 3395 steps, step: 0.26964E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1011781160E-04 after 3396 steps, step: 0.46166E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1816283370E-04 after 3397 steps, step: 0.71262E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1041007285E-04 after 3398 steps, step: 0.93279E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8469246815E-05 after 3399 steps, step: 0.79613E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1272008433E-04 after 3400 steps, step: 0.82056E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9052142901E-05 after 3401 steps, step: 0.38069E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8552500899E-05 after 3402 steps, step: 0.56241E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1261633962E-04 after 3403 steps, step: 0.74730E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9051292228E-05 after 3404 steps, step: 0.90781E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7903467956E-05 after 3405 steps, step: 0.49084E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9953362398E-05 after 3406 steps, step: 0.14275E-04 mylbfgs> Energy and RMS force= -1038.330992 0.1897573033E-04 after 3407 steps, step: 0.14215E-04 mylbfgs> Energy and RMS force= -1038.330992 0.8312517593E-05 after 3408 steps, step: 0.18650E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6175650125E-05 after 3409 steps, step: 0.28305E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8462657730E-05 after 3410 steps, step: 0.60584E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8395323914E-05 after 3411 steps, step: 0.78623E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2464329933E-04 after 3412 steps, step: 0.12819E-04 mylbfgs> Energy and RMS force= -1038.330992 0.6539842742E-05 after 3413 steps, step: 0.36617E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4759744225E-05 after 3414 steps, step: 0.27411E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6092333945E-05 after 3415 steps, step: 0.45235E-05 mylbfgs> Energy and RMS force= -1038.330992 0.9269666693E-05 after 3416 steps, step: 0.51853E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7957902181E-05 after 3417 steps, step: 0.87992E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5875346649E-05 after 3418 steps, step: 0.30481E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6131990847E-05 after 3419 steps, step: 0.28041E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7801725775E-05 after 3420 steps, step: 0.34045E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8426224365E-05 after 3421 steps, step: 0.62566E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6444517267E-05 after 3422 steps, step: 0.40794E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6022401384E-05 after 3423 steps, step: 0.31175E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7855931213E-05 after 3424 steps, step: 0.45333E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8992741444E-05 after 3425 steps, step: 0.81461E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5786897280E-05 after 3426 steps, step: 0.38060E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6086360085E-05 after 3427 steps, step: 0.65125E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7724142370E-05 after 3428 steps, step: 0.60445E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6704474462E-05 after 3429 steps, step: 0.82263E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1090973118E-04 after 3430 steps, step: 0.82313E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5491263814E-05 after 3431 steps, step: 0.19095E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5126458092E-05 after 3432 steps, step: 0.20765E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6306551448E-05 after 3433 steps, step: 0.37145E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1368422448E-04 after 3434 steps, step: 0.70960E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5437666625E-05 after 3435 steps, step: 0.25413E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4497557816E-05 after 3436 steps, step: 0.23966E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5819169438E-05 after 3437 steps, step: 0.32862E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6393987034E-05 after 3438 steps, step: 0.45998E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2109988940E-04 after 3439 steps, step: 0.10587E-04 mylbfgs> Energy and RMS force= -1038.330992 0.4643398366E-05 after 3440 steps, step: 0.22267E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3594232119E-05 after 3441 steps, step: 0.10448E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4774317612E-05 after 3442 steps, step: 0.28219E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6974973453E-05 after 3443 steps, step: 0.34261E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5468404699E-05 after 3444 steps, step: 0.57451E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3844300282E-05 after 3445 steps, step: 0.22388E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4967560376E-05 after 3446 steps, step: 0.37357E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6935151237E-05 after 3447 steps, step: 0.34247E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4753127152E-05 after 3448 steps, step: 0.31738E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5518658756E-05 after 3449 steps, step: 0.53848E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6443501118E-05 after 3450 steps, step: 0.31673E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4763151450E-05 after 3451 steps, step: 0.13396E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4114726169E-05 after 3452 steps, step: 0.55771E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5522908082E-05 after 3453 steps, step: 0.31846E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4684913879E-05 after 3454 steps, step: 0.28825E-05 mylbfgs> Energy and RMS force= -1038.330992 0.8262083211E-05 after 3455 steps, step: 0.64546E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4492734812E-05 after 3456 steps, step: 0.26527E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3424679457E-05 after 3457 steps, step: 0.14248E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3391556219E-05 after 3458 steps, step: 0.48262E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7995142644E-05 after 3459 steps, step: 0.48279E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4192627381E-05 after 3460 steps, step: 0.14600E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3170628719E-05 after 3461 steps, step: 0.34346E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3767582623E-05 after 3462 steps, step: 0.26589E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5065021904E-05 after 3463 steps, step: 0.56208E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1336757824E-04 after 3464 steps, step: 0.74931E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3074601766E-05 after 3465 steps, step: 0.28426E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2633619523E-05 after 3466 steps, step: 0.97429E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3552130782E-05 after 3467 steps, step: 0.19157E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5573591480E-05 after 3468 steps, step: 0.34017E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5050934436E-05 after 3469 steps, step: 0.56078E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3395148376E-05 after 3470 steps, step: 0.30531E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4176011662E-05 after 3471 steps, step: 0.41495E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5238619787E-05 after 3472 steps, step: 0.27202E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4540886784E-05 after 3473 steps, step: 0.41342E-05 mylbfgs> Energy and RMS force= -1038.330992 0.6450500796E-05 after 3474 steps, step: 0.35474E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3736814338E-05 after 3475 steps, step: 0.15849E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3554608568E-05 after 3476 steps, step: 0.19667E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4390681577E-05 after 3477 steps, step: 0.32226E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7817632444E-05 after 3478 steps, step: 0.65179E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3241369575E-05 after 3479 steps, step: 0.16058E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2869512649E-05 after 3480 steps, step: 0.16204E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3238802990E-05 after 3481 steps, step: 0.21626E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5212626539E-05 after 3482 steps, step: 0.35553E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3062863197E-05 after 3483 steps, step: 0.31165E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2132463051E-05 after 3484 steps, step: 0.82489E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2602043889E-05 after 3485 steps, step: 0.14662E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3485856950E-05 after 3486 steps, step: 0.18072E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2538154027E-05 after 3487 steps, step: 0.15682E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2964792195E-05 after 3488 steps, step: 0.27899E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2773843497E-05 after 3489 steps, step: 0.14932E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2524644570E-05 after 3490 steps, step: 0.83594E-06 mylbfgs> Energy and RMS force= -1038.330992 0.4718406666E-05 after 3491 steps, step: 0.31666E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3073160984E-05 after 3492 steps, step: 0.17953E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2282464629E-05 after 3493 steps, step: 0.67284E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2089605198E-05 after 3494 steps, step: 0.30143E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4135747720E-05 after 3495 steps, step: 0.29537E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2720234212E-05 after 3496 steps, step: 0.15461E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2067796829E-05 after 3497 steps, step: 0.30117E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2435591392E-05 after 3498 steps, step: 0.17023E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3564843527E-05 after 3499 steps, step: 0.34805E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2372693869E-05 after 3500 steps, step: 0.14028E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2007522432E-05 after 3501 steps, step: 0.75629E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2231760096E-05 after 3502 steps, step: 0.18767E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3740693297E-05 after 3503 steps, step: 0.26328E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1944844469E-05 after 3504 steps, step: 0.10057E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1650878671E-05 after 3505 steps, step: 0.16221E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1840341503E-05 after 3506 steps, step: 0.11722E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4168765629E-05 after 3507 steps, step: 0.26132E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1695702126E-05 after 3508 steps, step: 0.13487E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1424900194E-05 after 3509 steps, step: 0.63393E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1824645867E-05 after 3510 steps, step: 0.12975E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4063808151E-05 after 3511 steps, step: 0.19524E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1874577439E-05 after 3512 steps, step: 0.72537E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1392651978E-05 after 3513 steps, step: 0.12145E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1693622409E-05 after 3514 steps, step: 0.12660E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2033281131E-05 after 3515 steps, step: 0.20278E-05 mylbfgs> Energy and RMS force= -1038.330992 0.7370175708E-05 after 3516 steps, step: 0.45111E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1612007974E-05 after 3517 steps, step: 0.13712E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1303350750E-05 after 3518 steps, step: 0.50765E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1729853555E-05 after 3519 steps, step: 0.14485E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2348056434E-05 after 3520 steps, step: 0.19925E-05 mylbfgs> Energy and RMS force= -1038.330992 0.3730153133E-05 after 3521 steps, step: 0.47298E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1651062924E-05 after 3522 steps, step: 0.84410E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1752983681E-05 after 3523 steps, step: 0.87938E-06 mylbfgs> Energy and RMS force= -1038.330992 0.2158453495E-05 after 3524 steps, step: 0.14167E-05 mylbfgs> Energy and RMS force= -1038.330992 0.5047818866E-05 after 3525 steps, step: 0.35025E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2036202493E-05 after 3526 steps, step: 0.12177E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1626150601E-05 after 3527 steps, step: 0.14112E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2019465858E-05 after 3528 steps, step: 0.19176E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2594929574E-05 after 3529 steps, step: 0.28514E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4564886014E-05 after 3530 steps, step: 0.55006E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1585542172E-05 after 3531 steps, step: 0.84269E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1550293756E-05 after 3532 steps, step: 0.72492E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1932148626E-05 after 3533 steps, step: 0.10390E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4446283381E-05 after 3534 steps, step: 0.24854E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1751788754E-05 after 3535 steps, step: 0.14255E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1371388613E-05 after 3536 steps, step: 0.15581E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1702614806E-05 after 3537 steps, step: 0.20720E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2056957961E-05 after 3538 steps, step: 0.28037E-05 mylbfgs> Energy and RMS force= -1038.330992 0.4825136001E-05 after 3539 steps, step: 0.55204E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1409242453E-05 after 3540 steps, step: 0.10220E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1268427541E-05 after 3541 steps, step: 0.45280E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1650053035E-05 after 3542 steps, step: 0.96369E-06 mylbfgs> Energy and RMS force= -1038.330992 0.3497544158E-05 after 3543 steps, step: 0.27094E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1516065026E-05 after 3544 steps, step: 0.17780E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1118291717E-05 after 3545 steps, step: 0.17656E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1312910333E-05 after 3546 steps, step: 0.17804E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1905400372E-05 after 3547 steps, step: 0.21082E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1669488140E-05 after 3548 steps, step: 0.27442E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1022936187E-05 after 3549 steps, step: 0.44738E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1278984813E-05 after 3550 steps, step: 0.69546E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1703638946E-05 after 3551 steps, step: 0.11316E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1242204032E-05 after 3552 steps, step: 0.19893E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1559235098E-05 after 3553 steps, step: 0.25935E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1417533707E-05 after 3554 steps, step: 0.24653E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1122952349E-05 after 3555 steps, step: 0.36034E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1174044726E-05 after 3556 steps, step: 0.95240E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1838427156E-05 after 3557 steps, step: 0.11582E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1346123936E-05 after 3558 steps, step: 0.89975E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1191095525E-05 after 3559 steps, step: 0.26623E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1532467741E-05 after 3560 steps, step: 0.15745E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1285415760E-05 after 3561 steps, step: 0.13515E-05 mylbfgs> Energy and RMS force= -1038.330992 0.2112693116E-05 after 3562 steps, step: 0.23150E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1327994565E-05 after 3563 steps, step: 0.65572E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1013328883E-05 after 3564 steps, step: 0.36596E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1132065215E-05 after 3565 steps, step: 0.78626E-06 mylbfgs> Energy and RMS force= -1038.330992 0.1760882335E-05 after 3566 steps, step: 0.14420E-05 mylbfgs> Energy and RMS force= -1038.330992 0.1068826168E-05 after 3567 steps, step: 0.61864E-06 mylbfgs> Energy and RMS force= -1038.330992 0.7971401987E-06 after 3568 steps, step: 0.15999E-05 mylbfgs> Diagonal inverse Hessian elements are now 0.0006493277 mylbfgs> Final energy is -1038.3309922160272 Plus side of path: 3569 steps. Energy= -1038.330992 time= 201.12 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1033.80473729516 -1033.45766596349 -1031.29836038727 0.347071331675124 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.76265430654 -1033.45766596431 0.420829886245428E-01 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80227041912 -1033.76265430665 0.246687603794271E-02 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80572932611 -1033.80227041914 -0.992030951238121E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80538491786 -1033.80572932614 -0.992030979205083E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80572932612 -1033.80530126272 -0.992030957831957E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80568941351 -1033.80572932613 -0.992030966017410E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80572932611 -1033.80565364456 -0.992030953057110E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573427089 -1033.80572932611 -0.996975727730387E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80572406390 -1033.80573427088 -0.996975716589077E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573427088 -1033.80573570427 -0.998409112298759E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573570426 -1033.80573458291 -0.998409101384823E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573561986 -1033.80573570427 -0.998409108206033E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573570427 -1033.80573546203 -0.998409108660780E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573574089 -1033.80573570427 -0.998445732193431E-03 golden> energy at ts, C and D and diff= -1033.80473729516 -1033.80573572087 -1033.80573574089 -0.998445731511310E-03 path> golden section - pushoff, energy, delta, step: -1033.80573574089 -0.998445731511310E-03 -0.173675543519406 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1033.805736 0.3756155267E-01 after 0 steps energy increase: -1033.80573574055 to -1025.30770357371 decreasing step to 0.10000000E-01 energy increase: -1033.80573574055 to -1033.73289180637 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1033.806244 0.3243183703E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1033.806543 0.1567658055E-01 after 2 steps, step: 0.36439E-03 mylbfgs> Energy and RMS force= -1033.806738 0.7553600010E-02 after 3 steps, step: 0.65115E-03 mylbfgs> Energy and RMS force= -1033.806788 0.5159451024E-02 after 4 steps, step: 0.32956E-03 mylbfgs> Energy and RMS force= -1033.806810 0.7984881899E-02 after 5 steps, step: 0.45489E-03 mylbfgs> Energy and RMS force= -1033.806828 0.2810881903E-02 after 6 steps, step: 0.15827E-03 mylbfgs> Energy and RMS force= -1033.806832 0.1986336723E-02 after 7 steps, step: 0.68037E-04 mylbfgs> Energy and RMS force= -1033.806839 0.1250150592E-02 after 8 steps, step: 0.17936E-03 mylbfgs> Energy and RMS force= -1033.806841 0.2710367248E-02 after 9 steps, step: 0.16452E-03 mylbfgs> Energy and RMS force= -1033.806844 0.1376473239E-02 after 10 steps, step: 0.69887E-04 mylbfgs> Energy and RMS force= -1033.806846 0.1182398458E-02 after 11 steps, step: 0.97294E-04 mylbfgs> Energy and RMS force= -1033.806848 0.1633400912E-02 after 12 steps, step: 0.16076E-03 mylbfgs> Energy and RMS force= -1033.806853 0.3154151341E-02 after 13 steps, step: 0.38265E-03 mylbfgs> Energy and RMS force= -1033.806860 0.2767023743E-02 after 14 steps, step: 0.48733E-03 mylbfgs> Energy and RMS force= -1033.806872 0.3201371371E-02 after 15 steps, step: 0.93112E-03 mylbfgs> Energy and RMS force= -1033.806887 0.5000496325E-02 after 16 steps, step: 0.14760E-02 mylbfgs> Energy and RMS force= -1033.806901 0.3504687585E-02 after 17 steps, step: 0.58284E-03 mylbfgs> Energy and RMS force= -1033.806920 0.3611267893E-02 after 18 steps, step: 0.10532E-02 mylbfgs> Energy and RMS force= -1033.806939 0.4592455876E-02 after 19 steps, step: 0.13411E-02 mylbfgs> Energy and RMS force= -1033.806977 0.6045391139E-02 after 20 steps, step: 0.32847E-02 mylbfgs> Energy and RMS force= -1033.807020 0.9942271601E-02 after 21 steps, step: 0.46505E-02 mylbfgs> Energy and RMS force= -1033.807089 0.7989983047E-02 after 22 steps, step: 0.40856E-02 mylbfgs> Energy and RMS force= -1033.807242 0.1074474563E-01 after 23 steps, step: 0.10302E-01 mylbfgs> Energy and RMS force= -1033.807401 0.2249782265E-01 after 24 steps, step: 0.16593E-01 mylbfgs> Energy and RMS force= -1033.807640 0.1719950580E-01 after 25 steps, step: 0.14297E-01 mylbfgs> Energy and RMS force= -1033.808099 0.1769120207E-01 after 26 steps, step: 0.30067E-01 mylbfgs> Energy and RMS force= -1033.808723 0.2941264955E-01 after 27 steps, step: 0.45060E-01 mylbfgs> Energy and RMS force= -1033.809844 0.5439635714E-01 after 28 steps, step: 0.97596E-01 mylbfgs> Energy and RMS force= -1033.812259 0.7081071706E-01 after 29 steps, step: 0.72263E-01 mylbfgs> Energy and RMS force= -1033.817362 0.8462726008E-01 after 30 steps, step: 0.10000 Search direction has positive projection onto gradient 0.1724762559E-01 reversing step mylbfgs> Energy and RMS force= -1033.821647 0.1349624680 after 31 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.828744 0.1985717214 after 32 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.841389 0.2040283502 after 33 steps, step: 0.48651E-01 mylbfgs> Energy and RMS force= -1033.851899 0.2007362226 after 34 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.873492 0.1837004829 after 35 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.904985 0.2317582255 after 36 steps, step: 0.94239E-01 mylbfgs> Energy and RMS force= -1033.923512 0.1767856023 after 37 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1033.927887 0.2521707649 after 38 steps, step: 0.22438E-01 mylbfgs> Energy and RMS force= -1033.949978 0.1258174641 after 39 steps, step: 0.91652E-01 mylbfgs> Energy and RMS force= -1033.955106 0.6588657140E-01 after 40 steps, step: 0.58472E-02 mylbfgs> Energy and RMS force= -1033.958176 0.5518686330E-01 after 41 steps, step: 0.14028E-01 mylbfgs> Energy and RMS force= -1033.963383 0.5393565113E-01 after 42 steps, step: 0.35081E-01 mylbfgs> Energy and RMS force= -1033.963799 0.1370479757 after 43 steps, step: 0.18247E-01 mylbfgs> Energy and RMS force= -1033.967968 0.5891679202E-01 after 44 steps, step: 0.54929E-02 mylbfgs> Energy and RMS force= -1033.970536 0.4030253644E-01 after 45 steps, step: 0.39117E-02 mylbfgs> Energy and RMS force= -1033.974278 0.5650318196E-01 after 46 steps, step: 0.12325E-01 mylbfgs> Energy and RMS force= -1033.978682 0.5995708884E-01 after 47 steps, step: 0.12791E-01 mylbfgs> Energy and RMS force= -1033.981068 0.1111497625 after 48 steps, step: 0.20055E-01 mylbfgs> Energy and RMS force= -1033.984737 0.3985054318E-01 after 49 steps, step: 0.12504E-01 mylbfgs> Energy and RMS force= -1033.985850 0.2783341215E-01 after 50 steps, step: 0.15533E-01 mylbfgs> Energy and RMS force= -1033.987333 0.2519923320E-01 after 51 steps, step: 0.26108E-02 mylbfgs> Energy and RMS force= -1033.989341 0.3383703945E-01 after 52 steps, step: 0.89812E-02 mylbfgs> Energy and RMS force= -1033.989274 0.9603651889E-01 after 53 steps, step: 0.12423E-01 mylbfgs> Energy and RMS force= -1033.991634 0.2870198230E-01 after 54 steps, step: 0.50484E-02 mylbfgs> Energy and RMS force= -1033.992380 0.2122026347E-01 after 55 steps, step: 0.17283E-02 mylbfgs> Energy and RMS force= -1033.993449 0.2633512695E-01 after 56 steps, step: 0.49630E-02 mylbfgs> Energy and RMS force= -1033.994152 0.4856630025E-01 after 57 steps, step: 0.79313E-02 mylbfgs> Energy and RMS force= -1033.995042 0.2211716323E-01 after 58 steps, step: 0.63215E-02 mylbfgs> Energy and RMS force= -1033.995644 0.1798754100E-01 after 59 steps, step: 0.57285E-02 mylbfgs> Energy and RMS force= -1033.996297 0.2451276813E-01 after 60 steps, step: 0.64346E-02 mylbfgs> Energy and RMS force= -1033.996881 0.5064983161E-01 after 61 steps, step: 0.98663E-02 mylbfgs> Energy and RMS force= -1033.997761 0.2395999071E-01 after 62 steps, step: 0.28542E-02 mylbfgs> Energy and RMS force= -1033.998360 0.1901940063E-01 after 63 steps, step: 0.31197E-02 mylbfgs> Energy and RMS force= -1033.998943 0.2317973375E-01 after 64 steps, step: 0.37770E-02 mylbfgs> Energy and RMS force= -1033.999725 0.4051952094E-01 after 65 steps, step: 0.68542E-02 mylbfgs> Energy and RMS force= -1034.000664 0.2435631256E-01 after 66 steps, step: 0.70516E-02 mylbfgs> Energy and RMS force= -1034.001423 0.1822767597E-01 after 67 steps, step: 0.80231E-02 mylbfgs> Energy and RMS force= -1034.001795 0.3590328934E-01 after 68 steps, step: 0.90923E-02 mylbfgs> Energy and RMS force= -1034.002225 0.1829422768E-01 after 69 steps, step: 0.22224E-02 mylbfgs> Energy and RMS force= -1034.002579 0.1790669100E-01 after 70 steps, step: 0.16099E-02 mylbfgs> Energy and RMS force= -1034.003208 0.2485987979E-01 after 71 steps, step: 0.48192E-02 mylbfgs> Energy and RMS force= -1034.003887 0.2717253749E-01 after 72 steps, step: 0.67843E-02 mylbfgs> Energy and RMS force= -1034.004170 0.5032730720E-01 after 73 steps, step: 0.15094E-01 mylbfgs> Energy and RMS force= -1034.004993 0.1623426951E-01 after 74 steps, step: 0.97912E-03 mylbfgs> Energy and RMS force= -1034.005284 0.1691834419E-01 after 75 steps, step: 0.11739E-02 mylbfgs> Energy and RMS force= -1034.005838 0.2469708813E-01 after 76 steps, step: 0.51121E-02 mylbfgs> Energy and RMS force= -1034.006535 0.4586109079E-01 after 77 steps, step: 0.12113E-01 mylbfgs> Energy and RMS force= -1034.007468 0.2875320294E-01 after 78 steps, step: 0.11735E-01 mylbfgs> Energy and RMS force= -1034.008383 0.2201202825E-01 after 79 steps, step: 0.11787E-01 mylbfgs> Energy and RMS force= -1034.009307 0.2906288863E-01 after 80 steps, step: 0.13026E-01 mylbfgs> Energy and RMS force= -1034.010119 0.4403923750E-01 after 81 steps, step: 0.15552E-01 mylbfgs> Energy and RMS force= -1034.011110 0.3027912533E-01 after 82 steps, step: 0.81629E-02 mylbfgs> Energy and RMS force= -1034.012369 0.2676639366E-01 after 83 steps, step: 0.11081E-01 mylbfgs> Energy and RMS force= -1034.013175 0.4097123876E-01 after 84 steps, step: 0.10966E-01 mylbfgs> Energy and RMS force= -1034.014081 0.3157941472E-01 after 85 steps, step: 0.95611E-02 mylbfgs> Energy and RMS force= -1034.015303 0.2528516895E-01 after 86 steps, step: 0.15917E-01 mylbfgs> Energy and RMS force= -1034.016309 0.3225181464E-01 after 87 steps, step: 0.15836E-01 mylbfgs> Energy and RMS force= -1034.017274 0.3915959834E-01 after 88 steps, step: 0.21319E-01 mylbfgs> Energy and RMS force= -1034.018193 0.2830446110E-01 after 89 steps, step: 0.53755E-02 mylbfgs> Energy and RMS force= -1034.019414 0.2828996020E-01 after 90 steps, step: 0.86394E-02 mylbfgs> Energy and RMS force= -1034.020212 0.3865262949E-01 after 91 steps, step: 0.10239E-01 mylbfgs> Energy and RMS force= -1034.021193 0.2731243162E-01 after 92 steps, step: 0.12298E-01 mylbfgs> Energy and RMS force= -1034.022248 0.2630594448E-01 after 93 steps, step: 0.17168E-01 mylbfgs> Energy and RMS force= -1034.022899 0.4166641168E-01 after 94 steps, step: 0.17723E-01 mylbfgs> Energy and RMS force= -1034.023653 0.2637449488E-01 after 95 steps, step: 0.56890E-02 mylbfgs> Energy and RMS force= -1034.024690 0.2845314114E-01 after 96 steps, step: 0.89930E-02 mylbfgs> Energy and RMS force= -1034.025762 0.3649732913E-01 after 97 steps, step: 0.13097E-01 mylbfgs> Energy and RMS force= -1034.026782 0.6723279071E-01 after 98 steps, step: 0.28756E-01 mylbfgs> Energy and RMS force= -1034.028182 0.2830700827E-01 after 99 steps, step: 0.14019E-01 mylbfgs> Energy and RMS force= -1034.028825 0.2109782043E-01 after 100 steps, step: 0.51086E-02 mylbfgs> Energy and RMS force= -1034.029515 0.2530353709E-01 after 101 steps, step: 0.92697E-02 mylbfgs> Energy and RMS force= -1034.030286 0.3068341242E-01 after 102 steps, step: 0.13120E-01 mylbfgs> Energy and RMS force= -1034.031139 0.3720080977E-01 after 103 steps, step: 0.23925E-01 mylbfgs> Energy and RMS force= -1034.031990 0.2234618762E-01 after 104 steps, step: 0.72237E-02 mylbfgs> Energy and RMS force= -1034.032792 0.2711165996E-01 after 105 steps, step: 0.73524E-02 mylbfgs> Energy and RMS force= -1034.033544 0.3434643979E-01 after 106 steps, step: 0.99286E-02 mylbfgs> Energy and RMS force= -1034.034545 0.3852365737E-01 after 107 steps, step: 0.21546E-01 mylbfgs> Energy and RMS force= -1034.035457 0.2348147006E-01 after 108 steps, step: 0.11785E-01 mylbfgs> Energy and RMS force= -1034.036357 0.2680819745E-01 after 109 steps, step: 0.14435E-01 mylbfgs> Energy and RMS force= -1034.037069 0.3097857149E-01 after 110 steps, step: 0.12406E-01 mylbfgs> Energy and RMS force= -1034.037917 0.3621497639E-01 after 111 steps, step: 0.22875E-01 mylbfgs> Energy and RMS force= -1034.038529 0.2368949275E-01 after 112 steps, step: 0.58157E-02 mylbfgs> Energy and RMS force= -1034.038922 0.1993845653E-01 after 113 steps, step: 0.14502E-02 mylbfgs> Energy and RMS force= -1034.039392 0.2242804870E-01 after 114 steps, step: 0.38686E-02 mylbfgs> Energy and RMS force= -1034.040138 0.3131544964E-01 after 115 steps, step: 0.12617E-01 mylbfgs> Energy and RMS force= -1034.040893 0.3056855374E-01 after 116 steps, step: 0.20087E-01 mylbfgs> Energy and RMS force= -1034.041536 0.2010960222E-01 after 117 steps, step: 0.90110E-02 mylbfgs> Energy and RMS force= -1034.042250 0.2503827603E-01 after 118 steps, step: 0.12146E-01 mylbfgs> Energy and RMS force= -1034.042834 0.3388990320E-01 after 119 steps, step: 0.11262E-01 mylbfgs> Energy and RMS force= -1034.043633 0.2346116358E-01 after 120 steps, step: 0.12760E-01 mylbfgs> Energy and RMS force= -1034.044336 0.2053840922E-01 after 121 steps, step: 0.10595E-01 mylbfgs> Energy and RMS force= -1034.044823 0.2646946241E-01 after 122 steps, step: 0.93266E-02 mylbfgs> Energy and RMS force= -1034.045254 0.2089412360E-01 after 123 steps, step: 0.39974E-02 mylbfgs> Energy and RMS force= -1034.045892 0.2003924955E-01 after 124 steps, step: 0.99733E-02 mylbfgs> Energy and RMS force= -1034.046338 0.3192222736E-01 after 125 steps, step: 0.12066E-01 mylbfgs> Energy and RMS force= -1034.046828 0.2294417305E-01 after 126 steps, step: 0.86374E-02 mylbfgs> Energy and RMS force= -1034.047551 0.2114251429E-01 after 127 steps, step: 0.14726E-01 mylbfgs> Energy and RMS force= -1034.048100 0.2477183339E-01 after 128 steps, step: 0.10644E-01 mylbfgs> Energy and RMS force= -1034.048834 0.2452415239E-01 after 129 steps, step: 0.15338E-01 mylbfgs> Energy and RMS force= -1034.049489 0.2489535655E-01 after 130 steps, step: 0.98608E-02 mylbfgs> Energy and RMS force= -1034.050132 0.2372988179E-01 after 131 steps, step: 0.93297E-02 mylbfgs> Energy and RMS force= -1034.050612 0.2246941007E-01 after 132 steps, step: 0.68700E-02 mylbfgs> Energy and RMS force= -1034.051067 0.2007830855E-01 after 133 steps, step: 0.73004E-02 mylbfgs> Energy and RMS force= -1034.051635 0.2226093311E-01 after 134 steps, step: 0.11640E-01 mylbfgs> Energy and RMS force= -1034.052324 0.2738174987E-01 after 135 steps, step: 0.16709E-01 mylbfgs> Energy and RMS force= -1034.053082 0.2559893992E-01 after 136 steps, step: 0.17139E-01 mylbfgs> Energy and RMS force= -1034.053743 0.2477531239E-01 after 137 steps, step: 0.11290E-01 mylbfgs> Energy and RMS force= -1034.054344 0.2409937657E-01 after 138 steps, step: 0.80767E-02 mylbfgs> Energy and RMS force= -1034.054909 0.2356181185E-01 after 139 steps, step: 0.66431E-02 mylbfgs> Energy and RMS force= -1034.055765 0.2578082693E-01 after 140 steps, step: 0.16081E-01 mylbfgs> Energy and RMS force= -1034.056630 0.3405401744E-01 after 141 steps, step: 0.24941E-01 mylbfgs> Energy and RMS force= -1034.057463 0.2507839491E-01 after 142 steps, step: 0.19181E-01 mylbfgs> Energy and RMS force= -1034.058225 0.2183920466E-01 after 143 steps, step: 0.17653E-01 mylbfgs> Energy and RMS force= -1034.058743 0.3052733250E-01 after 144 steps, step: 0.12333E-01 mylbfgs> Energy and RMS force= -1034.059316 0.2177286023E-01 after 145 steps, step: 0.71606E-02 mylbfgs> Energy and RMS force= -1034.059999 0.2130192111E-01 after 146 steps, step: 0.10129E-01 mylbfgs> Energy and RMS force= -1034.060633 0.2868900519E-01 after 147 steps, step: 0.15701E-01 mylbfgs> Energy and RMS force= -1034.061247 0.2449277440E-01 after 148 steps, step: 0.19765E-01 mylbfgs> Energy and RMS force= -1034.061718 0.1854731853E-01 after 149 steps, step: 0.84793E-02 mylbfgs> Energy and RMS force= -1034.062267 0.2056044283E-01 after 150 steps, step: 0.97399E-02 mylbfgs> Energy and RMS force= -1034.062695 0.3008776726E-01 after 151 steps, step: 0.93095E-02 mylbfgs> Energy and RMS force= -1034.063188 0.1818780814E-01 after 152 steps, step: 0.83859E-02 mylbfgs> Energy and RMS force= -1034.063591 0.1577426217E-01 after 153 steps, step: 0.68288E-02 mylbfgs> Energy and RMS force= -1034.063972 0.1992658030E-01 after 154 steps, step: 0.80363E-02 mylbfgs> Energy and RMS force= -1034.064508 0.2573921430E-01 after 155 steps, step: 0.15850E-01 mylbfgs> Energy and RMS force= -1034.065018 0.2531220179E-01 after 156 steps, step: 0.15057E-01 mylbfgs> Energy and RMS force= -1034.065464 0.1764695632E-01 after 157 steps, step: 0.70218E-02 mylbfgs> Energy and RMS force= -1034.065879 0.1960586851E-01 after 158 steps, step: 0.57200E-02 mylbfgs> Energy and RMS force= -1034.066358 0.2561087178E-01 after 159 steps, step: 0.80935E-02 mylbfgs> Energy and RMS force= -1034.067072 0.2325192774E-01 after 160 steps, step: 0.14795E-01 mylbfgs> Energy and RMS force= -1034.067767 0.2514873822E-01 after 161 steps, step: 0.20018E-01 mylbfgs> Energy and RMS force= -1034.068355 0.2086185087E-01 after 162 steps, step: 0.16993E-01 mylbfgs> Energy and RMS force= -1034.068810 0.1979411017E-01 after 163 steps, step: 0.86235E-02 mylbfgs> Energy and RMS force= -1034.069388 0.2210326964E-01 after 164 steps, step: 0.13901E-01 mylbfgs> Energy and RMS force= -1034.069910 0.2911188234E-01 after 165 steps, step: 0.15882E-01 mylbfgs> Energy and RMS force= -1034.070466 0.2156167366E-01 after 166 steps, step: 0.86516E-02 mylbfgs> Energy and RMS force= -1034.071139 0.2108410504E-01 after 167 steps, step: 0.12588E-01 mylbfgs> Energy and RMS force= -1034.071690 0.2900789030E-01 after 168 steps, step: 0.13637E-01 mylbfgs> Energy and RMS force= -1034.072340 0.2103778200E-01 after 169 steps, step: 0.11243E-01 mylbfgs> Energy and RMS force= -1034.073093 0.2340934085E-01 after 170 steps, step: 0.14860E-01 mylbfgs> Energy and RMS force= -1034.073611 0.3337827204E-01 after 171 steps, step: 0.17072E-01 mylbfgs> Energy and RMS force= -1034.074126 0.2067571755E-01 after 172 steps, step: 0.67131E-02 mylbfgs> Energy and RMS force= -1034.074649 0.1737721460E-01 after 173 steps, step: 0.97963E-02 mylbfgs> Energy and RMS force= -1034.075035 0.2110574992E-01 after 174 steps, step: 0.10001E-01 mylbfgs> Energy and RMS force= -1034.075622 0.2475010942E-01 after 175 steps, step: 0.19543E-01 mylbfgs> Energy and RMS force= -1034.076140 0.2026014132E-01 after 176 steps, step: 0.92479E-02 mylbfgs> Energy and RMS force= -1034.076636 0.1916822892E-01 after 177 steps, step: 0.74567E-02 mylbfgs> Energy and RMS force= -1034.077067 0.2655798581E-01 after 178 steps, step: 0.70519E-02 mylbfgs> Energy and RMS force= -1034.077524 0.2033803626E-01 after 179 steps, step: 0.57961E-02 mylbfgs> Energy and RMS force= -1034.078048 0.1791594338E-01 after 180 steps, step: 0.12399E-01 mylbfgs> Energy and RMS force= -1034.078476 0.2396768945E-01 after 181 steps, step: 0.14693E-01 mylbfgs> Energy and RMS force= -1034.078878 0.1851281571E-01 after 182 steps, step: 0.12726E-01 mylbfgs> Energy and RMS force= -1034.079242 0.1706715301E-01 after 183 steps, step: 0.99102E-02 mylbfgs> Energy and RMS force= -1034.079858 0.2417658775E-01 after 184 steps, step: 0.15696E-01 mylbfgs> Energy and RMS force= -1034.080246 0.3969138136E-01 after 185 steps, step: 0.14563E-01 mylbfgs> Energy and RMS force= -1034.080786 0.2219220294E-01 after 186 steps, step: 0.36841E-02 mylbfgs> Energy and RMS force= -1034.081450 0.2040929199E-01 after 187 steps, step: 0.71109E-02 mylbfgs> Energy and RMS force= -1034.081928 0.2312540570E-01 after 188 steps, step: 0.11527E-01 mylbfgs> Energy and RMS force= -1034.082942 0.3433596121E-01 after 189 steps, step: 0.25084E-01 mylbfgs> Energy and RMS force= -1034.083533 0.4448968644E-01 after 190 steps, step: 0.41343E-01 mylbfgs> Energy and RMS force= -1034.084337 0.1841240567E-01 after 191 steps, step: 0.41000E-02 mylbfgs> Energy and RMS force= -1034.084767 0.1780821077E-01 after 192 steps, step: 0.36098E-02 mylbfgs> Energy and RMS force= -1034.085304 0.2194487950E-01 after 193 steps, step: 0.13432E-01 mylbfgs> Energy and RMS force= -1034.085677 0.5243252526E-01 after 194 steps, step: 0.26433E-01 mylbfgs> Energy and RMS force= -1034.086417 0.1793304605E-01 after 195 steps, step: 0.78104E-02 mylbfgs> Energy and RMS force= -1034.086666 0.1352226596E-01 after 196 steps, step: 0.52274E-02 mylbfgs> Energy and RMS force= -1034.087027 0.1663749692E-01 after 197 steps, step: 0.81463E-02 mylbfgs> Energy and RMS force= -1034.087474 0.2831822069E-01 after 198 steps, step: 0.12739E-01 mylbfgs> Energy and RMS force= -1034.087932 0.1737820693E-01 after 199 steps, step: 0.13665E-01 mylbfgs> Energy and RMS force= -1034.088289 0.1429590629E-01 after 200 steps, step: 0.87137E-02 mylbfgs> Energy and RMS force= -1034.088628 0.1939462364E-01 after 201 steps, step: 0.90635E-02 mylbfgs> Energy and RMS force= -1034.088948 0.1969889699E-01 after 202 steps, step: 0.93183E-02 mylbfgs> Energy and RMS force= -1034.089305 0.1656936574E-01 after 203 steps, step: 0.10233E-01 mylbfgs> Energy and RMS force= -1034.089597 0.1770834553E-01 after 204 steps, step: 0.84305E-02 mylbfgs> Energy and RMS force= -1034.089824 0.1413053446E-01 after 205 steps, step: 0.37887E-02 mylbfgs> Energy and RMS force= -1034.090140 0.1395114665E-01 after 206 steps, step: 0.64302E-02 mylbfgs> Energy and RMS force= -1034.090410 0.2082273341E-01 after 207 steps, step: 0.76324E-02 mylbfgs> Energy and RMS force= -1034.090706 0.1452302246E-01 after 208 steps, step: 0.93852E-02 mylbfgs> Energy and RMS force= -1034.090957 0.1375970966E-01 after 209 steps, step: 0.80654E-02 mylbfgs> Energy and RMS force= -1034.091210 0.1678037283E-01 after 210 steps, step: 0.86685E-02 mylbfgs> Energy and RMS force= -1034.091428 0.1679710428E-01 after 211 steps, step: 0.69866E-02 mylbfgs> Energy and RMS force= -1034.091648 0.1241246222E-01 after 212 steps, step: 0.51139E-02 mylbfgs> Energy and RMS force= -1034.091930 0.1326174923E-01 after 213 steps, step: 0.74863E-02 mylbfgs> Energy and RMS force= -1034.092112 0.2072773317E-01 after 214 steps, step: 0.83123E-02 mylbfgs> Energy and RMS force= -1034.092329 0.1308095008E-01 after 215 steps, step: 0.47105E-02 mylbfgs> Energy and RMS force= -1034.092588 0.1256731130E-01 after 216 steps, step: 0.61441E-02 mylbfgs> Energy and RMS force= -1034.092803 0.1782066387E-01 after 217 steps, step: 0.61736E-02 mylbfgs> Energy and RMS force= -1034.093086 0.1835495528E-01 after 218 steps, step: 0.89803E-02 mylbfgs> Energy and RMS force= -1034.093372 0.1561806110E-01 after 219 steps, step: 0.71948E-02 mylbfgs> Energy and RMS force= -1034.093677 0.1442168544E-01 after 220 steps, step: 0.79314E-02 mylbfgs> Energy and RMS force= -1034.093965 0.1662019675E-01 after 221 steps, step: 0.69892E-02 mylbfgs> Energy and RMS force= -1034.094277 0.2191476870E-01 after 222 steps, step: 0.13873E-01 mylbfgs> Energy and RMS force= -1034.094561 0.1392023561E-01 after 223 steps, step: 0.10074E-01 mylbfgs> Energy and RMS force= -1034.094747 0.1228054949E-01 after 224 steps, step: 0.40229E-02 mylbfgs> Energy and RMS force= -1034.095013 0.1643812967E-01 after 225 steps, step: 0.86176E-02 mylbfgs> Energy and RMS force= -1034.095178 0.2694148639E-01 after 226 steps, step: 0.10094E-01 mylbfgs> Energy and RMS force= -1034.095405 0.1352432519E-01 after 227 steps, step: 0.19573E-02 mylbfgs> Energy and RMS force= -1034.095608 0.1175344510E-01 after 228 steps, step: 0.41471E-02 mylbfgs> Energy and RMS force= -1034.095757 0.1393219103E-01 after 229 steps, step: 0.33975E-02 mylbfgs> Energy and RMS force= -1034.096128 0.1543852597E-01 after 230 steps, step: 0.10886E-01 energy increase: -1034.09612798459 to -1034.09533959496 decreasing step to 0.17290844E-02 mylbfgs> Energy and RMS force= -1034.096206 0.1468512242E-01 after 231 steps, step: 0.17291E-02 mylbfgs> Energy and RMS force= -1034.096515 0.1220609944E-01 after 232 steps, step: 0.11797E-01 mylbfgs> Energy and RMS force= -1034.096774 0.1519843331E-01 after 233 steps, step: 0.10323E-01 mylbfgs> Energy and RMS force= -1034.097068 0.1709671053E-01 after 234 steps, step: 0.16677E-01 mylbfgs> Energy and RMS force= -1034.097256 0.1274263201E-01 after 235 steps, step: 0.12776E-02 mylbfgs> Energy and RMS force= -1034.097406 0.1158008753E-01 after 236 steps, step: 0.12788E-02 mylbfgs> Energy and RMS force= -1034.097682 0.1344496803E-01 after 237 steps, step: 0.38815E-02 mylbfgs> Energy and RMS force= -1034.097942 0.3116483062E-01 after 238 steps, step: 0.13936E-01 mylbfgs> Energy and RMS force= -1034.098333 0.1499407691E-01 after 239 steps, step: 0.76072E-02 mylbfgs> Energy and RMS force= -1034.098604 0.1286200245E-01 after 240 steps, step: 0.85601E-02 mylbfgs> Energy and RMS force= -1034.098905 0.1475374689E-01 after 241 steps, step: 0.11553E-01 mylbfgs> Energy and RMS force= -1034.099217 0.3108781648E-01 after 242 steps, step: 0.17903E-01 mylbfgs> Energy and RMS force= -1034.099626 0.1418911286E-01 after 243 steps, step: 0.10768E-01 mylbfgs> Energy and RMS force= -1034.099873 0.1120172300E-01 after 244 steps, step: 0.35604E-02 mylbfgs> Energy and RMS force= -1034.100108 0.1595168609E-01 after 245 steps, step: 0.56814E-02 mylbfgs> Energy and RMS force= -1034.100299 0.2295895527E-01 after 246 steps, step: 0.93473E-02 mylbfgs> Energy and RMS force= -1034.100515 0.1293795262E-01 after 247 steps, step: 0.31912E-02 mylbfgs> Energy and RMS force= -1034.100762 0.1230222782E-01 after 248 steps, step: 0.86156E-02 mylbfgs> Energy and RMS force= -1034.100948 0.1440017024E-01 after 249 steps, step: 0.60409E-02 mylbfgs> Energy and RMS force= -1034.101226 0.3411092064E-01 after 250 steps, step: 0.18802E-01 mylbfgs> Energy and RMS force= -1034.101611 0.1233825284E-01 after 251 steps, step: 0.10605E-01 mylbfgs> Energy and RMS force= -1034.101761 0.1042786684E-01 after 252 steps, step: 0.10670E-02 mylbfgs> Energy and RMS force= -1034.101992 0.1288833889E-01 after 253 steps, step: 0.81836E-02 mylbfgs> Energy and RMS force= -1034.102259 0.2091523851E-01 after 254 steps, step: 0.10562E-01 mylbfgs> Energy and RMS force= -1034.102551 0.1393146868E-01 after 255 steps, step: 0.14865E-01 mylbfgs> Energy and RMS force= -1034.102752 0.9915912541E-02 after 256 steps, step: 0.11339E-01 mylbfgs> Energy and RMS force= -1034.102965 0.1400893832E-01 after 257 steps, step: 0.78781E-02 mylbfgs> Energy and RMS force= -1034.103147 0.1527008625E-01 after 258 steps, step: 0.54070E-02 mylbfgs> Energy and RMS force= -1034.103391 0.1379900681E-01 after 259 steps, step: 0.10120E-01 mylbfgs> Energy and RMS force= -1034.103657 0.2601236408E-01 after 260 steps, step: 0.15570E-01 mylbfgs> Energy and RMS force= -1034.103943 0.1284335009E-01 after 261 steps, step: 0.33651E-02 mylbfgs> Energy and RMS force= -1034.104118 0.1241379341E-01 after 262 steps, step: 0.68082E-02 mylbfgs> Energy and RMS force= -1034.104419 0.1365501193E-01 after 263 steps, step: 0.11415E-01 mylbfgs> Energy and RMS force= -1034.104546 0.3219927708E-01 after 264 steps, step: 0.16225E-01 mylbfgs> Energy and RMS force= -1034.104853 0.1451585678E-01 after 265 steps, step: 0.48641E-02 mylbfgs> Energy and RMS force= -1034.105098 0.1085837223E-01 after 266 steps, step: 0.53561E-02 mylbfgs> Energy and RMS force= -1034.105333 0.1411058828E-01 after 267 steps, step: 0.73980E-02 mylbfgs> Energy and RMS force= -1034.105690 0.1443605760E-01 after 268 steps, step: 0.10277E-01 energy increase: -1034.10568992731 to -1034.10521225834 decreasing step to 0.30427834E-02 mylbfgs> Energy and RMS force= -1034.105785 0.1455879023E-01 after 269 steps, step: 0.30428E-02 mylbfgs> Energy and RMS force= -1034.106282 0.1285378030E-01 after 270 steps, step: 0.22409E-01 mylbfgs> Energy and RMS force= -1034.106683 0.1520362135E-01 after 271 steps, step: 0.14516E-01 mylbfgs> Energy and RMS force= -1034.107089 0.2047924754E-01 after 272 steps, step: 0.28766E-01 mylbfgs> Energy and RMS force= -1034.107356 0.1224732488E-01 after 273 steps, step: 0.27152E-02 mylbfgs> Energy and RMS force= -1034.107530 0.1181025452E-01 after 274 steps, step: 0.16072E-02 mylbfgs> Energy and RMS force= -1034.107869 0.1846783824E-01 after 275 steps, step: 0.88305E-02 mylbfgs> Energy and RMS force= -1034.108180 0.2290922502E-01 after 276 steps, step: 0.17944E-01 mylbfgs> Energy and RMS force= -1034.108468 0.1321468275E-01 after 277 steps, step: 0.85265E-02 mylbfgs> Energy and RMS force= -1034.108758 0.1161833362E-01 after 278 steps, step: 0.16153E-01 mylbfgs> Energy and RMS force= -1034.109004 0.1433689762E-01 after 279 steps, step: 0.96557E-02 mylbfgs> Energy and RMS force= -1034.109439 0.1838551599E-01 after 280 steps, step: 0.22075E-01 mylbfgs> Energy and RMS force= -1034.109737 0.1889315913E-01 after 281 steps, step: 0.10444E-01 mylbfgs> Energy and RMS force= -1034.109968 0.1251655930E-01 after 282 steps, step: 0.21284E-02 mylbfgs> Energy and RMS force= -1034.110209 0.1168659067E-01 after 283 steps, step: 0.34951E-02 mylbfgs> Energy and RMS force= -1034.110427 0.1589777630E-01 after 284 steps, step: 0.89273E-02 mylbfgs> Energy and RMS force= -1034.110705 0.1297148476E-01 after 285 steps, step: 0.15332E-01 mylbfgs> Energy and RMS force= -1034.110937 0.1642920208E-01 after 286 steps, step: 0.14584E-01 mylbfgs> Energy and RMS force= -1034.111162 0.1244555756E-01 after 287 steps, step: 0.82410E-02 mylbfgs> Energy and RMS force= -1034.111408 0.1326348241E-01 after 288 steps, step: 0.69628E-02 mylbfgs> Energy and RMS force= -1034.111753 0.2118780774E-01 after 289 steps, step: 0.12337E-01 mylbfgs> Energy and RMS force= -1034.112113 0.1645125538E-01 after 290 steps, step: 0.15101E-01 mylbfgs> Energy and RMS force= -1034.112434 0.1358186711E-01 after 291 steps, step: 0.14811E-01 mylbfgs> Energy and RMS force= -1034.112829 0.1531936084E-01 after 292 steps, step: 0.23185E-01 mylbfgs> Energy and RMS force= -1034.113054 0.2363638045E-01 after 293 steps, step: 0.17681E-01 mylbfgs> Energy and RMS force= -1034.113315 0.1361533318E-01 after 294 steps, step: 0.53811E-02 mylbfgs> Energy and RMS force= -1034.113624 0.1283922032E-01 after 295 steps, step: 0.69994E-02 mylbfgs> Energy and RMS force= -1034.113877 0.1605591152E-01 after 296 steps, step: 0.72440E-02 mylbfgs> Energy and RMS force= -1034.114160 0.3327876774E-01 after 297 steps, step: 0.21797E-01 mylbfgs> Energy and RMS force= -1034.114602 0.1395503638E-01 after 298 steps, step: 0.54508E-02 mylbfgs> Energy and RMS force= -1034.114862 0.1330899743E-01 after 299 steps, step: 0.97909E-02 mylbfgs> Energy and RMS force= -1034.115194 0.1654256690E-01 after 300 steps, step: 0.13810E-01 mylbfgs> Energy and RMS force= -1034.115647 0.2410687599E-01 after 301 steps, step: 0.27540E-01 mylbfgs> Energy and RMS force= -1034.116094 0.2041307721E-01 after 302 steps, step: 0.36297E-01 mylbfgs> Energy and RMS force= -1034.116443 0.1263530277E-01 after 303 steps, step: 0.60345E-02 mylbfgs> Energy and RMS force= -1034.116819 0.1599004536E-01 after 304 steps, step: 0.10083E-01 mylbfgs> Energy and RMS force= -1034.117126 0.1799725986E-01 after 305 steps, step: 0.79498E-02 mylbfgs> Energy and RMS force= -1034.117542 0.1659427267E-01 after 306 steps, step: 0.19629E-01 mylbfgs> Energy and RMS force= -1034.117825 0.1447430141E-01 after 307 steps, step: 0.30876E-01 mylbfgs> Energy and RMS force= -1034.118083 0.1477403695E-01 after 308 steps, step: 0.57869E-02 mylbfgs> Energy and RMS force= -1034.118521 0.1659545220E-01 after 309 steps, step: 0.12092E-01 mylbfgs> Energy and RMS force= -1034.118660 0.3883575498E-01 after 310 steps, step: 0.47190E-01 mylbfgs> Energy and RMS force= -1034.119185 0.1416524571E-01 after 311 steps, step: 0.21645E-01 mylbfgs> Energy and RMS force= -1034.119423 0.1077877496E-01 after 312 steps, step: 0.31371E-02 mylbfgs> Energy and RMS force= -1034.119719 0.1490008673E-01 after 313 steps, step: 0.95685E-02 mylbfgs> Energy and RMS force= -1034.120174 0.1801225067E-01 after 314 steps, step: 0.18890E-01 energy increase: -1034.12017403790 to -1034.12006322634 decreasing step to 0.59085042E-02 mylbfgs> Energy and RMS force= -1034.120289 0.1644233645E-01 after 315 steps, step: 0.59085E-02 mylbfgs> Energy and RMS force= -1034.120856 0.1163466425E-01 after 316 steps, step: 0.38481E-01 mylbfgs> Energy and RMS force= -1034.121239 0.1713485707E-01 after 317 steps, step: 0.13939E-01 mylbfgs> Energy and RMS force= -1034.121885 0.1319939075E-01 after 318 steps, step: 0.32578E-01 mylbfgs> Energy and RMS force= -1034.122301 0.1963142231E-01 after 319 steps, step: 0.92449E-02 mylbfgs> Energy and RMS force= -1034.122826 0.1514151902E-01 after 320 steps, step: 0.93654E-02 mylbfgs> Energy and RMS force= -1034.123356 0.1768374837E-01 after 321 steps, step: 0.23696E-01 mylbfgs> Energy and RMS force= -1034.123885 0.1896473890E-01 after 322 steps, step: 0.27949E-01 mylbfgs> Energy and RMS force= -1034.124388 0.1902546790E-01 after 323 steps, step: 0.27222E-01 mylbfgs> Energy and RMS force= -1034.124816 0.1476554698E-01 after 324 steps, step: 0.20660E-01 mylbfgs> Energy and RMS force= -1034.125291 0.1492973373E-01 after 325 steps, step: 0.13050E-01 mylbfgs> Energy and RMS force= -1034.125697 0.1911136154E-01 after 326 steps, step: 0.11221E-01 mylbfgs> Energy and RMS force= -1034.126176 0.1609661604E-01 after 327 steps, step: 0.11150E-01 mylbfgs> Energy and RMS force= -1034.126721 0.1858459173E-01 after 328 steps, step: 0.15762E-01 mylbfgs> Energy and RMS force= -1034.127180 0.1801388087E-01 after 329 steps, step: 0.12695E-01 mylbfgs> Energy and RMS force= -1034.127570 0.1470158300E-01 after 330 steps, step: 0.19688E-01 mylbfgs> Energy and RMS force= -1034.127983 0.1634468148E-01 after 331 steps, step: 0.35719E-01 mylbfgs> Energy and RMS force= -1034.128361 0.1651647335E-01 after 332 steps, step: 0.18806E-01 mylbfgs> Energy and RMS force= -1034.128739 0.1482558250E-01 after 333 steps, step: 0.14110E-01 mylbfgs> Energy and RMS force= -1034.129162 0.2278809891E-01 after 334 steps, step: 0.36684E-01 mylbfgs> Energy and RMS force= -1034.129526 0.1656322486E-01 after 335 steps, step: 0.76016E-02 mylbfgs> Energy and RMS force= -1034.129790 0.1333657937E-01 after 336 steps, step: 0.37501E-02 mylbfgs> Energy and RMS force= -1034.130200 0.1424457737E-01 after 337 steps, step: 0.21584E-01 mylbfgs> Energy and RMS force= -1034.130382 0.2854234843E-01 after 338 steps, step: 0.27566E-01 mylbfgs> Energy and RMS force= -1034.130688 0.1397501390E-01 after 339 steps, step: 0.62216E-02 mylbfgs> Energy and RMS force= -1034.130975 0.1036382396E-01 after 340 steps, step: 0.16570E-01 mylbfgs> Energy and RMS force= -1034.131170 0.1205352300E-01 after 341 steps, step: 0.14529E-01 mylbfgs> Energy and RMS force= -1034.131664 0.1750567779E-01 after 342 steps, step: 0.32611E-01 mylbfgs> Energy and RMS force= -1034.131718 0.4107580908E-01 after 343 steps, step: 0.60827E-01 mylbfgs> Energy and RMS force= -1034.132376 0.1157230889E-01 after 344 steps, step: 0.19790E-01 mylbfgs> Energy and RMS force= -1034.132540 0.1037181349E-01 after 345 steps, step: 0.32893E-02 mylbfgs> Energy and RMS force= -1034.132857 0.1375782035E-01 after 346 steps, step: 0.10060E-01 mylbfgs> Energy and RMS force= -1034.133096 0.3186652957E-01 after 347 steps, step: 0.38864E-01 mylbfgs> Energy and RMS force= -1034.133550 0.1391666208E-01 after 348 steps, step: 0.18265E-01 mylbfgs> Energy and RMS force= -1034.133802 0.1068909689E-01 after 349 steps, step: 0.14041E-01 mylbfgs> Energy and RMS force= -1034.134045 0.1258883730E-01 after 350 steps, step: 0.11438E-01 mylbfgs> Energy and RMS force= -1034.134308 0.2317051311E-01 after 351 steps, step: 0.37288E-01 mylbfgs> Energy and RMS force= -1034.134658 0.1359268048E-01 after 352 steps, step: 0.83724E-02 mylbfgs> Energy and RMS force= -1034.134981 0.1150691256E-01 after 353 steps, step: 0.66488E-02 mylbfgs> Energy and RMS force= -1034.135263 0.1553721410E-01 after 354 steps, step: 0.77603E-02 mylbfgs> Energy and RMS force= -1034.135617 0.1858991348E-01 after 355 steps, step: 0.10581E-01 mylbfgs> Energy and RMS force= -1034.135970 0.1367051402E-01 after 356 steps, step: 0.72008E-02 mylbfgs> Energy and RMS force= -1034.136324 0.1331722836E-01 after 357 steps, step: 0.23911E-01 mylbfgs> Energy and RMS force= -1034.136525 0.1538438426E-01 after 358 steps, step: 0.10266E-01 mylbfgs> Energy and RMS force= -1034.136714 0.1108717747E-01 after 359 steps, step: 0.26081E-02 mylbfgs> Energy and RMS force= -1034.136997 0.1139257134E-01 after 360 steps, step: 0.12038E-01 mylbfgs> Energy and RMS force= -1034.137204 0.1553717148E-01 after 361 steps, step: 0.11374E-01 mylbfgs> Energy and RMS force= -1034.137493 0.1410780938E-01 after 362 steps, step: 0.70378E-02 mylbfgs> Energy and RMS force= -1034.137879 0.2530454703E-01 after 363 steps, step: 0.28183E-01 mylbfgs> Energy and RMS force= -1034.138288 0.1448211332E-01 after 364 steps, step: 0.18086E-01 mylbfgs> Energy and RMS force= -1034.138559 0.1336783351E-01 after 365 steps, step: 0.36832E-02 mylbfgs> Energy and RMS force= -1034.139028 0.1926113606E-01 after 366 steps, step: 0.26563E-01 mylbfgs> Energy and RMS force= -1034.139280 0.2772403489E-01 after 367 steps, step: 0.20538E-01 mylbfgs> Energy and RMS force= -1034.139615 0.1282028571E-01 after 368 steps, step: 0.54190E-02 mylbfgs> Energy and RMS force= -1034.139874 0.1070249756E-01 after 369 steps, step: 0.16502E-01 mylbfgs> Energy and RMS force= -1034.140108 0.1313627788E-01 after 370 steps, step: 0.14335E-01 mylbfgs> Energy and RMS force= -1034.140498 0.2632862039E-01 after 371 steps, step: 0.46429E-01 mylbfgs> Energy and RMS force= -1034.140920 0.1493747363E-01 after 372 steps, step: 0.20870E-01 mylbfgs> Energy and RMS force= -1034.141173 0.1077686383E-01 after 373 steps, step: 0.26505E-02 mylbfgs> Energy and RMS force= -1034.141533 0.1489177121E-01 after 374 steps, step: 0.10638E-01 mylbfgs> Energy and RMS force= -1034.141713 0.2279952195E-01 after 375 steps, step: 0.14507E-01 mylbfgs> Energy and RMS force= -1034.141941 0.1310192598E-01 after 376 steps, step: 0.29399E-02 mylbfgs> Energy and RMS force= -1034.142226 0.1019765483E-01 after 377 steps, step: 0.17592E-01 mylbfgs> Energy and RMS force= -1034.142382 0.1137123045E-01 after 378 steps, step: 0.56587E-02 mylbfgs> Energy and RMS force= -1034.142563 0.3069671776E-01 after 379 steps, step: 0.40067E-01 mylbfgs> Energy and RMS force= -1034.142929 0.1012122872E-01 after 380 steps, step: 0.89547E-02 mylbfgs> Energy and RMS force= -1034.143049 0.8310266545E-02 after 381 steps, step: 0.28515E-02 mylbfgs> Energy and RMS force= -1034.143262 0.1087270571E-01 after 382 steps, step: 0.80862E-02 mylbfgs> Energy and RMS force= -1034.143416 0.2217286500E-01 after 383 steps, step: 0.10464E-01 mylbfgs> Energy and RMS force= -1034.143633 0.1066155814E-01 after 384 steps, step: 0.16611E-01 mylbfgs> Energy and RMS force= -1034.143775 0.7397715902E-02 after 385 steps, step: 0.13280E-01 mylbfgs> Energy and RMS force= -1034.143877 0.8688473162E-02 after 386 steps, step: 0.13097E-01 mylbfgs> Energy and RMS force= -1034.144023 0.1543323604E-01 after 387 steps, step: 0.16865E-01 mylbfgs> Energy and RMS force= -1034.144199 0.9950248954E-02 after 388 steps, step: 0.18687E-01 mylbfgs> Energy and RMS force= -1034.144345 0.7979596775E-02 after 389 steps, step: 0.87715E-02 mylbfgs> Energy and RMS force= -1034.144500 0.1218209306E-01 after 390 steps, step: 0.80670E-02 mylbfgs> Energy and RMS force= -1034.144638 0.1200885690E-01 after 391 steps, step: 0.84429E-02 mylbfgs> Energy and RMS force= -1034.144778 0.9757400540E-02 after 392 steps, step: 0.68642E-02 mylbfgs> Energy and RMS force= -1034.145014 0.1457559317E-01 after 393 steps, step: 0.15913E-01 mylbfgs> Energy and RMS force= -1034.145157 0.1451787397E-01 after 394 steps, step: 0.60143E-02 mylbfgs> Energy and RMS force= -1034.145277 0.1051489964E-01 after 395 steps, step: 0.44132E-02 mylbfgs> Energy and RMS force= -1034.145543 0.9187008796E-02 after 396 steps, step: 0.64780E-02 mylbfgs> Energy and RMS force= -1034.145663 0.1260507101E-01 after 397 steps, step: 0.10820E-01 mylbfgs> Energy and RMS force= -1034.145817 0.9629915444E-02 after 398 steps, step: 0.81560E-02 mylbfgs> Energy and RMS force= -1034.145984 0.1543477396E-01 after 399 steps, step: 0.10276E-01 mylbfgs> Energy and RMS force= -1034.146129 0.9228999274E-02 after 400 steps, step: 0.42581E-02 mylbfgs> Energy and RMS force= -1034.146227 0.8707750189E-02 after 401 steps, step: 0.53085E-02 mylbfgs> Energy and RMS force= -1034.146439 0.1323283806E-01 after 402 steps, step: 0.79521E-02 mylbfgs> Energy and RMS force= -1034.146509 0.1869015298E-01 after 403 steps, step: 0.15243E-01 mylbfgs> Energy and RMS force= -1034.146643 0.7671377871E-02 after 404 steps, step: 0.30025E-02 mylbfgs> Energy and RMS force= -1034.146724 0.5987013003E-02 after 405 steps, step: 0.30402E-02 mylbfgs> Energy and RMS force= -1034.146831 0.8105910184E-02 after 406 steps, step: 0.11090E-01 mylbfgs> Energy and RMS force= -1034.146980 0.1205446255E-01 after 407 steps, step: 0.83806E-02 mylbfgs> Energy and RMS force= -1034.147131 0.1337030548E-01 after 408 steps, step: 0.36222E-01 mylbfgs> Energy and RMS force= -1034.147278 0.7344614045E-02 after 409 steps, step: 0.77938E-02 mylbfgs> Energy and RMS force= -1034.147423 0.9161114094E-02 after 410 steps, step: 0.74013E-02 mylbfgs> Energy and RMS force= -1034.147555 0.1078412036E-01 after 411 steps, step: 0.11501E-01 mylbfgs> Energy and RMS force= -1034.147748 0.1876486173E-01 after 412 steps, step: 0.18222E-01 mylbfgs> Energy and RMS force= -1034.147971 0.9369205690E-02 after 413 steps, step: 0.63285E-02 mylbfgs> Energy and RMS force= -1034.148117 0.9864305157E-02 after 414 steps, step: 0.64473E-02 mylbfgs> Energy and RMS force= -1034.148310 0.1127590533E-01 after 415 steps, step: 0.69275E-02 mylbfgs> Energy and RMS force= -1034.148235 0.3321545441E-01 after 416 steps, step: 0.13658E-01 mylbfgs> Energy and RMS force= -1034.148567 0.8547043580E-02 after 417 steps, step: 0.80304E-02 mylbfgs> Energy and RMS force= -1034.148640 0.6340120121E-02 after 418 steps, step: 0.50302E-02 mylbfgs> Energy and RMS force= -1034.148775 0.8958372082E-02 after 419 steps, step: 0.15656E-01 mylbfgs> Energy and RMS force= -1034.148935 0.1009468989E-01 after 420 steps, step: 0.12846E-01 energy increase: -1034.14893527873 to -1034.14871535390 decreasing step to 0.40086811E-02 mylbfgs> Energy and RMS force= -1034.148984 0.9993662097E-02 after 421 steps, step: 0.40087E-02 mylbfgs> Energy and RMS force= -1034.149223 0.8151440363E-02 after 422 steps, step: 0.22721E-01 mylbfgs> Energy and RMS force= -1034.149411 0.1086197203E-01 after 423 steps, step: 0.12649E-01 mylbfgs> Energy and RMS force= -1034.149575 0.1189119521E-01 after 424 steps, step: 0.19630E-01 mylbfgs> Energy and RMS force= -1034.149677 0.6663963049E-02 after 425 steps, step: 0.68450E-02 mylbfgs> Energy and RMS force= -1034.149742 0.6423282243E-02 after 426 steps, step: 0.13184E-02 mylbfgs> Energy and RMS force= -1034.149860 0.9436012075E-02 after 427 steps, step: 0.39439E-02 mylbfgs> Energy and RMS force= -1034.149981 0.1251172401E-01 after 428 steps, step: 0.16131E-01 mylbfgs> Energy and RMS force= -1034.150092 0.7477210048E-02 after 429 steps, step: 0.10425E-01 mylbfgs> Energy and RMS force= -1034.150195 0.6874916872E-02 after 430 steps, step: 0.10036E-01 mylbfgs> Energy and RMS force= -1034.150297 0.8870287454E-02 after 431 steps, step: 0.60217E-02 mylbfgs> Energy and RMS force= -1034.150447 0.1238593844E-01 after 432 steps, step: 0.10587E-01 mylbfgs> Energy and RMS force= -1034.150574 0.8521196388E-02 after 433 steps, step: 0.44418E-02 mylbfgs> Energy and RMS force= -1034.150659 0.6869494142E-02 after 434 steps, step: 0.78690E-02 mylbfgs> Energy and RMS force= -1034.150751 0.7675336456E-02 after 435 steps, step: 0.18446E-02 mylbfgs> Energy and RMS force= -1034.150845 0.1037047793E-01 after 436 steps, step: 0.67796E-02 mylbfgs> Energy and RMS force= -1034.150940 0.7443331294E-02 after 437 steps, step: 0.91220E-02 mylbfgs> Energy and RMS force= -1034.151053 0.7478748539E-02 after 438 steps, step: 0.16743E-01 mylbfgs> Energy and RMS force= -1034.151153 0.9382312055E-02 after 439 steps, step: 0.98107E-02 mylbfgs> Energy and RMS force= -1034.151311 0.9013580687E-02 after 440 steps, step: 0.79309E-02 mylbfgs> Energy and RMS force= -1034.151376 0.2275561113E-01 after 441 steps, step: 0.97317E-02 mylbfgs> Energy and RMS force= -1034.151568 0.7424133674E-02 after 442 steps, step: 0.35395E-02 mylbfgs> Energy and RMS force= -1034.151631 0.6097955614E-02 after 443 steps, step: 0.31266E-02 mylbfgs> Energy and RMS force= -1034.151743 0.7756291093E-02 after 444 steps, step: 0.80222E-02 mylbfgs> Energy and RMS force= -1034.151847 0.1538286991E-01 after 445 steps, step: 0.14988E-01 mylbfgs> Energy and RMS force= -1034.151973 0.7737197525E-02 after 446 steps, step: 0.12993E-01 mylbfgs> Energy and RMS force= -1034.152061 0.5810902987E-02 after 447 steps, step: 0.11488E-01 mylbfgs> Energy and RMS force= -1034.152147 0.7826599566E-02 after 448 steps, step: 0.77890E-02 mylbfgs> Energy and RMS force= -1034.152232 0.1260587526E-01 after 449 steps, step: 0.74527E-02 mylbfgs> Energy and RMS force= -1034.152333 0.7349023832E-02 after 450 steps, step: 0.46569E-02 mylbfgs> Energy and RMS force= -1034.152435 0.6214476009E-02 after 451 steps, step: 0.60569E-02 mylbfgs> Energy and RMS force= -1034.152508 0.7519910827E-02 after 452 steps, step: 0.27006E-02 mylbfgs> Energy and RMS force= -1034.152588 0.1150571792E-01 after 453 steps, step: 0.11010E-01 mylbfgs> Energy and RMS force= -1034.152672 0.6368628410E-02 after 454 steps, step: 0.92142E-02 mylbfgs> Energy and RMS force= -1034.152740 0.6619642957E-02 after 455 steps, step: 0.85819E-02 mylbfgs> Energy and RMS force= -1034.152831 0.8451497905E-02 after 456 steps, step: 0.12210E-01 mylbfgs> Energy and RMS force= -1034.152943 0.1711668968E-01 after 457 steps, step: 0.11674E-01 mylbfgs> Energy and RMS force= -1034.153096 0.8847607896E-02 after 458 steps, step: 0.43485E-02 mylbfgs> Energy and RMS force= -1034.153213 0.6981173646E-02 after 459 steps, step: 0.65127E-02 mylbfgs> Energy and RMS force= -1034.153322 0.8834706735E-02 after 460 steps, step: 0.91634E-02 mylbfgs> Energy and RMS force= -1034.153440 0.1566694104E-01 after 461 steps, step: 0.85060E-02 mylbfgs> Energy and RMS force= -1034.153595 0.9573851423E-02 after 462 steps, step: 0.70115E-02 mylbfgs> Energy and RMS force= -1034.153778 0.8256994194E-02 after 463 steps, step: 0.17043E-01 mylbfgs> Energy and RMS force= -1034.153916 0.1037054981E-01 after 464 steps, step: 0.17039E-01 mylbfgs> Energy and RMS force= -1034.154051 0.1575334439E-01 after 465 steps, step: 0.25087E-01 mylbfgs> Energy and RMS force= -1034.154203 0.8244493787E-02 after 466 steps, step: 0.23988E-02 mylbfgs> Energy and RMS force= -1034.154337 0.8497763237E-02 after 467 steps, step: 0.41222E-02 mylbfgs> Energy and RMS force= -1034.154468 0.1007074414E-01 after 468 steps, step: 0.48247E-02 mylbfgs> Energy and RMS force= -1034.154566 0.2327071846E-01 after 469 steps, step: 0.16765E-01 mylbfgs> Energy and RMS force= -1034.154775 0.8400702775E-02 after 470 steps, step: 0.55248E-02 mylbfgs> Energy and RMS force= -1034.154864 0.6716132351E-02 after 471 steps, step: 0.67029E-02 mylbfgs> Energy and RMS force= -1034.154970 0.8456885588E-02 after 472 steps, step: 0.10531E-01 mylbfgs> Energy and RMS force= -1034.155124 0.1138768269E-01 after 473 steps, step: 0.10744E-01 mylbfgs> Energy and RMS force= -1034.155271 0.1501882857E-01 after 474 steps, step: 0.21094E-01 mylbfgs> Energy and RMS force= -1034.155429 0.7453080724E-02 after 475 steps, step: 0.55785E-02 mylbfgs> Energy and RMS force= -1034.155543 0.8404767652E-02 after 476 steps, step: 0.43843E-02 mylbfgs> Energy and RMS force= -1034.155662 0.9823033404E-02 after 477 steps, step: 0.42369E-02 mylbfgs> Energy and RMS force= -1034.155714 0.2384073997E-01 after 478 steps, step: 0.15308E-01 mylbfgs> Energy and RMS force= -1034.155921 0.7110870912E-02 after 479 steps, step: 0.92957E-02 mylbfgs> Energy and RMS force= -1034.155981 0.5875540063E-02 after 480 steps, step: 0.36598E-02 mylbfgs> Energy and RMS force= -1034.156066 0.7535156575E-02 after 481 steps, step: 0.11435E-01 mylbfgs> Energy and RMS force= -1034.156197 0.1045596658E-01 after 482 steps, step: 0.73440E-02 mylbfgs> Energy and RMS force= -1034.156319 0.1431158692E-01 after 483 steps, step: 0.19647E-01 mylbfgs> Energy and RMS force= -1034.156456 0.7112498510E-02 after 484 steps, step: 0.29870E-02 mylbfgs> Energy and RMS force= -1034.156554 0.7926998513E-02 after 485 steps, step: 0.10743E-01 mylbfgs> Energy and RMS force= -1034.156664 0.9541170573E-02 after 486 steps, step: 0.76329E-02 mylbfgs> Energy and RMS force= -1034.156761 0.2186972997E-01 after 487 steps, step: 0.16214E-01 mylbfgs> Energy and RMS force= -1034.156957 0.7807811156E-02 after 488 steps, step: 0.43169E-02 mylbfgs> Energy and RMS force= -1034.157041 0.6761079680E-02 after 489 steps, step: 0.11725E-01 mylbfgs> Energy and RMS force= -1034.157143 0.8082436230E-02 after 490 steps, step: 0.67965E-02 mylbfgs> Energy and RMS force= -1034.157268 0.1298569502E-01 after 491 steps, step: 0.15942E-01 mylbfgs> Energy and RMS force= -1034.157395 0.8125465273E-02 after 492 steps, step: 0.85848E-02 mylbfgs> Energy and RMS force= -1034.157476 0.6094337701E-02 after 493 steps, step: 0.61115E-02 mylbfgs> Energy and RMS force= -1034.157580 0.8389976493E-02 after 494 steps, step: 0.31643E-02 mylbfgs> Energy and RMS force= -1034.157667 0.1100222233E-01 after 495 steps, step: 0.75850E-02 mylbfgs> Energy and RMS force= -1034.157770 0.7755929176E-02 after 496 steps, step: 0.74927E-02 mylbfgs> Energy and RMS force= -1034.157882 0.8022455766E-02 after 497 steps, step: 0.15469E-01 mylbfgs> Energy and RMS force= -1034.157939 0.8772662111E-02 after 498 steps, step: 0.79281E-02 mylbfgs> Energy and RMS force= -1034.157994 0.6802146726E-02 after 499 steps, step: 0.19512E-02 mylbfgs> Energy and RMS force= -1034.158102 0.7132899455E-02 after 500 steps, step: 0.43944E-02 mylbfgs> Energy and RMS force= -1034.158145 0.1014780401E-01 after 501 steps, step: 0.69118E-02 mylbfgs> Energy and RMS force= -1034.158190 0.6564835197E-02 after 502 steps, step: 0.30341E-02 mylbfgs> Energy and RMS force= -1034.158274 0.4855702740E-02 after 503 steps, step: 0.10837E-01 mylbfgs> Energy and RMS force= -1034.158316 0.5458395061E-02 after 504 steps, step: 0.62903E-02 mylbfgs> Energy and RMS force= -1034.158363 0.1736249373E-01 after 505 steps, step: 0.12873E-01 mylbfgs> Energy and RMS force= -1034.158485 0.6019617916E-02 after 506 steps, step: 0.34319E-02 mylbfgs> Energy and RMS force= -1034.158538 0.5245168875E-02 after 507 steps, step: 0.53307E-02 mylbfgs> Energy and RMS force= -1034.158617 0.6266816651E-02 after 508 steps, step: 0.76163E-02 mylbfgs> Energy and RMS force= -1034.158707 0.1117655124E-01 after 509 steps, step: 0.64753E-02 mylbfgs> Energy and RMS force= -1034.158811 0.6279002779E-02 after 510 steps, step: 0.91598E-02 mylbfgs> Energy and RMS force= -1034.158877 0.5138066604E-02 after 511 steps, step: 0.86185E-02 mylbfgs> Energy and RMS force= -1034.158944 0.7977326063E-02 after 512 steps, step: 0.10350E-01 mylbfgs> Energy and RMS force= -1034.159001 0.6768510891E-02 after 513 steps, step: 0.38462E-02 mylbfgs> Energy and RMS force= -1034.159061 0.5845472128E-02 after 514 steps, step: 0.31558E-02 mylbfgs> Energy and RMS force= -1034.159134 0.8434576813E-02 after 515 steps, step: 0.64994E-02 mylbfgs> Energy and RMS force= -1034.159183 0.7957345140E-02 after 516 steps, step: 0.43872E-02 mylbfgs> Energy and RMS force= -1034.159224 0.5571403408E-02 after 517 steps, step: 0.12042E-02 mylbfgs> Energy and RMS force= -1034.159309 0.5585334969E-02 after 518 steps, step: 0.48378E-02 mylbfgs> Energy and RMS force= -1034.159361 0.6973357084E-02 after 519 steps, step: 0.37574E-02 mylbfgs> Energy and RMS force= -1034.159449 0.6594276700E-02 after 520 steps, step: 0.11683E-01 mylbfgs> Energy and RMS force= -1034.159502 0.9701436968E-02 after 521 steps, step: 0.73326E-02 mylbfgs> Energy and RMS force= -1034.159557 0.5729215807E-02 after 522 steps, step: 0.15264E-02 mylbfgs> Energy and RMS force= -1034.159614 0.5229660648E-02 after 523 steps, step: 0.16852E-02 mylbfgs> Energy and RMS force= -1034.159670 0.6587974454E-02 after 524 steps, step: 0.33517E-02 mylbfgs> Energy and RMS force= -1034.159730 0.1054572550E-01 after 525 steps, step: 0.82497E-02 mylbfgs> Energy and RMS force= -1034.159795 0.5183300631E-02 after 526 steps, step: 0.29830E-02 mylbfgs> Energy and RMS force= -1034.159836 0.4920998173E-02 after 527 steps, step: 0.40381E-02 mylbfgs> Energy and RMS force= -1034.159887 0.5771725176E-02 after 528 steps, step: 0.55217E-02 mylbfgs> Energy and RMS force= -1034.159927 0.1232622293E-01 after 529 steps, step: 0.91565E-02 mylbfgs> Energy and RMS force= -1034.159992 0.5222993359E-02 after 530 steps, step: 0.47901E-02 mylbfgs> Energy and RMS force= -1034.160028 0.4128497915E-02 after 531 steps, step: 0.13408E-02 mylbfgs> Energy and RMS force= -1034.160065 0.4882058277E-02 after 532 steps, step: 0.32921E-02 mylbfgs> Energy and RMS force= -1034.160118 0.6021777086E-02 after 533 steps, step: 0.47231E-02 mylbfgs> Energy and RMS force= -1034.160148 0.1028044554E-01 after 534 steps, step: 0.95438E-02 mylbfgs> Energy and RMS force= -1034.160203 0.4056248319E-02 after 535 steps, step: 0.20083E-02 mylbfgs> Energy and RMS force= -1034.160232 0.4445924456E-02 after 536 steps, step: 0.55593E-03 mylbfgs> Energy and RMS force= -1034.160279 0.5897636994E-02 after 537 steps, step: 0.43178E-02 mylbfgs> Energy and RMS force= -1034.160334 0.1164823468E-01 after 538 steps, step: 0.84933E-02 mylbfgs> Energy and RMS force= -1034.160403 0.5429033528E-02 after 539 steps, step: 0.67332E-02 mylbfgs> Energy and RMS force= -1034.160441 0.3924243606E-02 after 540 steps, step: 0.43835E-02 mylbfgs> Energy and RMS force= -1034.160482 0.5093136145E-02 after 541 steps, step: 0.42228E-02 mylbfgs> Energy and RMS force= -1034.160514 0.7613730234E-02 after 542 steps, step: 0.46104E-02 mylbfgs> Energy and RMS force= -1034.160552 0.4780773706E-02 after 543 steps, step: 0.25925E-02 mylbfgs> Energy and RMS force= -1034.160596 0.3854583399E-02 after 544 steps, step: 0.23236E-02 mylbfgs> Energy and RMS force= -1034.160623 0.5378712272E-02 after 545 steps, step: 0.19029E-02 mylbfgs> Energy and RMS force= -1034.160663 0.5269338505E-02 after 546 steps, step: 0.30663E-02 mylbfgs> Energy and RMS force= -1034.160710 0.6910247696E-02 after 547 steps, step: 0.45207E-02 mylbfgs> Energy and RMS force= -1034.160756 0.5003273686E-02 after 548 steps, step: 0.42957E-02 mylbfgs> Energy and RMS force= -1034.160789 0.4556501636E-02 after 549 steps, step: 0.30397E-02 mylbfgs> Energy and RMS force= -1034.160846 0.5874089559E-02 after 550 steps, step: 0.48317E-02 mylbfgs> Energy and RMS force= -1034.160875 0.1142041130E-01 after 551 steps, step: 0.51968E-02 mylbfgs> Energy and RMS force= -1034.160927 0.5141744045E-02 after 552 steps, step: 0.22668E-02 mylbfgs> Energy and RMS force= -1034.160964 0.4201299971E-02 after 553 steps, step: 0.22689E-02 mylbfgs> Energy and RMS force= -1034.160998 0.5230626844E-02 after 554 steps, step: 0.28575E-02 mylbfgs> Energy and RMS force= -1034.161074 0.6001173724E-02 after 555 steps, step: 0.61365E-02 mylbfgs> Energy and RMS force= -1034.161002 0.2316415055E-01 after 556 steps, step: 0.13295E-01 mylbfgs> Energy and RMS force= -1034.161179 0.4942470295E-02 after 557 steps, step: 0.28803E-02 mylbfgs> Energy and RMS force= -1034.161206 0.3649782530E-02 after 558 steps, step: 0.10456E-02 mylbfgs> Energy and RMS force= -1034.161261 0.4864808269E-02 after 559 steps, step: 0.37657E-02 mylbfgs> Energy and RMS force= -1034.161310 0.7008943020E-02 after 560 steps, step: 0.61425E-02 mylbfgs> Energy and RMS force= -1034.161366 0.5436597984E-02 after 561 steps, step: 0.86121E-02 mylbfgs> Energy and RMS force= -1034.161408 0.4190211028E-02 after 562 steps, step: 0.33170E-02 mylbfgs> Energy and RMS force= -1034.161456 0.5298679911E-02 after 563 steps, step: 0.37955E-02 mylbfgs> Energy and RMS force= -1034.161494 0.6541634928E-02 after 564 steps, step: 0.38696E-02 mylbfgs> Energy and RMS force= -1034.161543 0.4871908596E-02 after 565 steps, step: 0.48073E-02 mylbfgs> Energy and RMS force= -1034.161585 0.5552882613E-02 after 566 steps, step: 0.43987E-02 mylbfgs> Energy and RMS force= -1034.161622 0.5301759541E-02 after 567 steps, step: 0.25579E-02 mylbfgs> Energy and RMS force= -1034.161677 0.5732317940E-02 after 568 steps, step: 0.49605E-02 mylbfgs> Energy and RMS force= -1034.161727 0.1093343621E-01 after 569 steps, step: 0.99436E-02 mylbfgs> Energy and RMS force= -1034.161789 0.5281246519E-02 after 570 steps, step: 0.34076E-02 mylbfgs> Energy and RMS force= -1034.161836 0.5121602208E-02 after 571 steps, step: 0.45829E-02 mylbfgs> Energy and RMS force= -1034.161888 0.6489767618E-02 after 572 steps, step: 0.69875E-02 mylbfgs> Energy and RMS force= -1034.161949 0.1234450575E-01 after 573 steps, step: 0.13346E-01 mylbfgs> Energy and RMS force= -1034.162025 0.5743068829E-02 after 574 steps, step: 0.89994E-02 mylbfgs> Energy and RMS force= -1034.162068 0.4217608363E-02 after 575 steps, step: 0.28586E-02 mylbfgs> Energy and RMS force= -1034.162110 0.5361332574E-02 after 576 steps, step: 0.32496E-02 mylbfgs> Energy and RMS force= -1034.162147 0.8399493716E-02 after 577 steps, step: 0.53628E-02 mylbfgs> Energy and RMS force= -1034.162191 0.4962892415E-02 after 578 steps, step: 0.29811E-02 mylbfgs> Energy and RMS force= -1034.162230 0.3708178367E-02 after 579 steps, step: 0.33803E-02 mylbfgs> Energy and RMS force= -1034.162254 0.4855671673E-02 after 580 steps, step: 0.27031E-02 mylbfgs> Energy and RMS force= -1034.162288 0.4817851055E-02 after 581 steps, step: 0.34768E-02 mylbfgs> Energy and RMS force= -1034.162325 0.4957995371E-02 after 582 steps, step: 0.37661E-02 mylbfgs> Energy and RMS force= -1034.162357 0.5162453473E-02 after 583 steps, step: 0.41131E-02 mylbfgs> Energy and RMS force= -1034.162382 0.3866841768E-02 after 584 steps, step: 0.14203E-02 mylbfgs> Energy and RMS force= -1034.162413 0.3939325988E-02 after 585 steps, step: 0.17552E-02 mylbfgs> Energy and RMS force= -1034.162442 0.6165623126E-02 after 586 steps, step: 0.34038E-02 mylbfgs> Energy and RMS force= -1034.162473 0.3890914458E-02 after 587 steps, step: 0.35242E-02 mylbfgs> Energy and RMS force= -1034.162499 0.3625295514E-02 after 588 steps, step: 0.32715E-02 mylbfgs> Energy and RMS force= -1034.162528 0.4723193572E-02 after 589 steps, step: 0.43906E-02 mylbfgs> Energy and RMS force= -1034.162563 0.5622954659E-02 after 590 steps, step: 0.41052E-02 mylbfgs> Energy and RMS force= -1034.162603 0.4801912223E-02 after 591 steps, step: 0.34344E-02 mylbfgs> Energy and RMS force= -1034.162652 0.5436695965E-02 after 592 steps, step: 0.49645E-02 mylbfgs> Energy and RMS force= -1034.162694 0.5799210895E-02 after 593 steps, step: 0.32377E-02 mylbfgs> Energy and RMS force= -1034.162750 0.5534880518E-02 after 594 steps, step: 0.49674E-02 mylbfgs> Energy and RMS force= -1034.162817 0.7597035332E-02 after 595 steps, step: 0.98016E-02 mylbfgs> Energy and RMS force= -1034.162877 0.6417654893E-02 after 596 steps, step: 0.68547E-02 mylbfgs> Energy and RMS force= -1034.162929 0.5292557789E-02 after 597 steps, step: 0.52336E-02 mylbfgs> Energy and RMS force= -1034.162991 0.5660087634E-02 after 598 steps, step: 0.71859E-02 mylbfgs> Energy and RMS force= -1034.163030 0.1049660140E-01 after 599 steps, step: 0.78232E-02 mylbfgs> Energy and RMS force= -1034.163086 0.5504959632E-02 after 600 steps, step: 0.18520E-02 mylbfgs> Energy and RMS force= -1034.163138 0.4771968044E-02 after 601 steps, step: 0.36166E-02 mylbfgs> Energy and RMS force= -1034.163182 0.5339027379E-02 after 602 steps, step: 0.43679E-02 mylbfgs> Energy and RMS force= -1034.163255 0.9033555964E-02 after 603 steps, step: 0.10026E-01 mylbfgs> Energy and RMS force= -1034.163310 0.6934151246E-02 after 604 steps, step: 0.10828E-01 mylbfgs> Energy and RMS force= -1034.163349 0.3864810983E-02 after 605 steps, step: 0.24816E-02 mylbfgs> Energy and RMS force= -1034.163387 0.4374701553E-02 after 606 steps, step: 0.47270E-02 mylbfgs> Energy and RMS force= -1034.163425 0.6136051067E-02 after 607 steps, step: 0.54171E-02 mylbfgs> Energy and RMS force= -1034.163493 0.6092486429E-02 after 608 steps, step: 0.10978E-01 mylbfgs> Energy and RMS force= -1034.163544 0.9014221600E-02 after 609 steps, step: 0.10265E-01 mylbfgs> Energy and RMS force= -1034.163598 0.4753640915E-02 after 610 steps, step: 0.53532E-02 mylbfgs> Energy and RMS force= -1034.163639 0.4600235090E-02 after 611 steps, step: 0.38148E-02 mylbfgs> Energy and RMS force= -1034.163691 0.5810781392E-02 after 612 steps, step: 0.50965E-02 mylbfgs> Energy and RMS force= -1034.163725 0.1279946229E-01 after 613 steps, step: 0.10612E-01 mylbfgs> Energy and RMS force= -1034.163797 0.4915304717E-02 after 614 steps, step: 0.17172E-02 mylbfgs> Energy and RMS force= -1034.163830 0.3937383992E-02 after 615 steps, step: 0.25755E-02 mylbfgs> Energy and RMS force= -1034.163867 0.4925284591E-02 after 616 steps, step: 0.40314E-02 mylbfgs> Energy and RMS force= -1034.163928 0.6265816711E-02 after 617 steps, step: 0.73888E-02 mylbfgs> Energy and RMS force= -1034.163951 0.1317142326E-01 after 618 steps, step: 0.16190E-01 mylbfgs> Energy and RMS force= -1034.164031 0.4425876844E-02 after 619 steps, step: 0.24282E-02 mylbfgs> Energy and RMS force= -1034.164062 0.4101998337E-02 after 620 steps, step: 0.19738E-02 mylbfgs> Energy and RMS force= -1034.164107 0.5364415572E-02 after 621 steps, step: 0.42661E-02 mylbfgs> Energy and RMS force= -1034.164172 0.7858347068E-02 after 622 steps, step: 0.72214E-02 mylbfgs> Energy and RMS force= -1034.164232 0.8019853645E-02 after 623 steps, step: 0.12851E-01 mylbfgs> Energy and RMS force= -1034.164286 0.4335392158E-02 after 624 steps, step: 0.33359E-02 mylbfgs> Energy and RMS force= -1034.164334 0.5119837666E-02 after 625 steps, step: 0.61769E-02 mylbfgs> Energy and RMS force= -1034.164375 0.5987283922E-02 after 626 steps, step: 0.48272E-02 mylbfgs> Energy and RMS force= -1034.164430 0.9584851224E-02 after 627 steps, step: 0.11606E-01 mylbfgs> Energy and RMS force= -1034.164484 0.4490330879E-02 after 628 steps, step: 0.30700E-02 mylbfgs> Energy and RMS force= -1034.164509 0.4113042372E-02 after 629 steps, step: 0.24398E-02 mylbfgs> Energy and RMS force= -1034.164548 0.5089503916E-02 after 630 steps, step: 0.34619E-02 mylbfgs> Energy and RMS force= -1034.164593 0.9924269542E-02 after 631 steps, step: 0.74157E-02 mylbfgs> Energy and RMS force= -1034.164649 0.5605040050E-02 after 632 steps, step: 0.47764E-02 mylbfgs> Energy and RMS force= -1034.164701 0.4342952688E-02 after 633 steps, step: 0.60089E-02 mylbfgs> Energy and RMS force= -1034.164742 0.5466076187E-02 after 634 steps, step: 0.55253E-02 mylbfgs> Energy and RMS force= -1034.164792 0.9565834228E-02 after 635 steps, step: 0.97067E-02 mylbfgs> Energy and RMS force= -1034.164850 0.5318378644E-02 after 636 steps, step: 0.42888E-02 mylbfgs> Energy and RMS force= -1034.164896 0.4449547068E-02 after 637 steps, step: 0.29593E-02 mylbfgs> Energy and RMS force= -1034.164941 0.5481035612E-02 after 638 steps, step: 0.36182E-02 mylbfgs> Energy and RMS force= -1034.164988 0.9119286209E-02 after 639 steps, step: 0.77300E-02 mylbfgs> Energy and RMS force= -1034.165043 0.5098631799E-02 after 640 steps, step: 0.56787E-02 mylbfgs> Energy and RMS force= -1034.165084 0.3784884977E-02 after 641 steps, step: 0.59119E-02 mylbfgs> Energy and RMS force= -1034.165114 0.4426565324E-02 after 642 steps, step: 0.51348E-02 mylbfgs> Energy and RMS force= -1034.165148 0.6799061579E-02 after 643 steps, step: 0.72343E-02 mylbfgs> Energy and RMS force= -1034.165184 0.4250367177E-02 after 644 steps, step: 0.25785E-02 mylbfgs> Energy and RMS force= -1034.165219 0.3647907082E-02 after 645 steps, step: 0.25073E-02 mylbfgs> Energy and RMS force= -1034.165246 0.4496013530E-02 after 646 steps, step: 0.26280E-02 mylbfgs> Energy and RMS force= -1034.165280 0.5438680472E-02 after 647 steps, step: 0.47236E-02 mylbfgs> Energy and RMS force= -1034.165314 0.4154189624E-02 after 648 steps, step: 0.47596E-02 mylbfgs> Energy and RMS force= -1034.165350 0.4041999021E-02 after 649 steps, step: 0.52894E-02 mylbfgs> Energy and RMS force= -1034.165379 0.5068420023E-02 after 650 steps, step: 0.38317E-02 mylbfgs> Energy and RMS force= -1034.165410 0.3988639481E-02 after 651 steps, step: 0.38059E-02 mylbfgs> Energy and RMS force= -1034.165440 0.3990353195E-02 after 652 steps, step: 0.55478E-02 mylbfgs> Energy and RMS force= -1034.165465 0.4066309592E-02 after 653 steps, step: 0.46401E-02 mylbfgs> Energy and RMS force= -1034.165493 0.4054511441E-02 after 654 steps, step: 0.26026E-02 mylbfgs> Energy and RMS force= -1034.165533 0.5118351684E-02 after 655 steps, step: 0.53516E-02 mylbfgs> Energy and RMS force= -1034.165563 0.5840437199E-02 after 656 steps, step: 0.52951E-02 mylbfgs> Energy and RMS force= -1034.165592 0.3895550426E-02 after 657 steps, step: 0.44481E-02 mylbfgs> Energy and RMS force= -1034.165628 0.3867778636E-02 after 658 steps, step: 0.60235E-02 mylbfgs> Energy and RMS force= -1034.165656 0.5230121486E-02 after 659 steps, step: 0.35328E-02 mylbfgs> Energy and RMS force= -1034.165687 0.3631174781E-02 after 660 steps, step: 0.43869E-02 mylbfgs> Energy and RMS force= -1034.165712 0.3593673697E-02 after 661 steps, step: 0.31967E-02 mylbfgs> Energy and RMS force= -1034.165738 0.4122313427E-02 after 662 steps, step: 0.42881E-02 mylbfgs> Energy and RMS force= -1034.165763 0.4119372696E-02 after 663 steps, step: 0.27144E-02 mylbfgs> Energy and RMS force= -1034.165793 0.3855309595E-02 after 664 steps, step: 0.47177E-02 mylbfgs> Energy and RMS force= -1034.165818 0.4319103790E-02 after 665 steps, step: 0.44836E-02 mylbfgs> Energy and RMS force= -1034.165842 0.3991119983E-02 after 666 steps, step: 0.27230E-02 mylbfgs> Energy and RMS force= -1034.165877 0.4139507620E-02 after 667 steps, step: 0.42941E-02 mylbfgs> Energy and RMS force= -1034.165905 0.5452792090E-02 after 668 steps, step: 0.47091E-02 mylbfgs> Energy and RMS force= -1034.165932 0.3716693334E-02 after 669 steps, step: 0.27270E-02 mylbfgs> Energy and RMS force= -1034.165961 0.3573136027E-02 after 670 steps, step: 0.30972E-02 mylbfgs> Energy and RMS force= -1034.165982 0.4492862096E-02 after 671 steps, step: 0.35077E-02 mylbfgs> Energy and RMS force= -1034.166013 0.3890443091E-02 after 672 steps, step: 0.57603E-02 mylbfgs> Energy and RMS force= -1034.166051 0.5480410641E-02 after 673 steps, step: 0.89625E-02 mylbfgs> Energy and RMS force= -1034.166090 0.5060980687E-02 after 674 steps, step: 0.68709E-02 mylbfgs> Energy and RMS force= -1034.166124 0.4139555560E-02 after 675 steps, step: 0.28836E-02 mylbfgs> Energy and RMS force= -1034.166162 0.5377489095E-02 after 676 steps, step: 0.46709E-02 mylbfgs> Energy and RMS force= -1034.166190 0.4808652239E-02 after 677 steps, step: 0.31323E-02 mylbfgs> Energy and RMS force= -1034.166216 0.4170494622E-02 after 678 steps, step: 0.26821E-02 mylbfgs> Energy and RMS force= -1034.166257 0.5116807263E-02 after 679 steps, step: 0.83643E-02 mylbfgs> Energy and RMS force= -1034.166278 0.6182783184E-02 after 680 steps, step: 0.68757E-02 mylbfgs> Energy and RMS force= -1034.166298 0.3616772746E-02 after 681 steps, step: 0.11811E-02 mylbfgs> Energy and RMS force= -1034.166326 0.3001155912E-02 after 682 steps, step: 0.27653E-02 mylbfgs> Energy and RMS force= -1034.166346 0.3490547079E-02 after 683 steps, step: 0.28955E-02 mylbfgs> Energy and RMS force= -1034.166365 0.9533149666E-02 after 684 steps, step: 0.79703E-02 mylbfgs> Energy and RMS force= -1034.166405 0.3400142667E-02 after 685 steps, step: 0.29454E-02 mylbfgs> Energy and RMS force= -1034.166422 0.2827729130E-02 after 686 steps, step: 0.15541E-02 mylbfgs> Energy and RMS force= -1034.166448 0.3557501764E-02 after 687 steps, step: 0.34420E-02 mylbfgs> Energy and RMS force= -1034.166478 0.5452916581E-02 after 688 steps, step: 0.49904E-02 mylbfgs> Energy and RMS force= -1034.166512 0.3986784415E-02 after 689 steps, step: 0.68611E-02 mylbfgs> Energy and RMS force= -1034.166539 0.3103804828E-02 after 690 steps, step: 0.23523E-02 mylbfgs> Energy and RMS force= -1034.166573 0.4586297444E-02 after 691 steps, step: 0.39653E-02 mylbfgs> Energy and RMS force= -1034.166598 0.5608543597E-02 after 692 steps, step: 0.33251E-02 mylbfgs> Energy and RMS force= -1034.166626 0.4222117593E-02 after 693 steps, step: 0.35043E-02 mylbfgs> Energy and RMS force= -1034.166667 0.5680293171E-02 after 694 steps, step: 0.86335E-02 mylbfgs> Energy and RMS force= -1034.166690 0.5028907421E-02 after 695 steps, step: 0.35678E-02 mylbfgs> Energy and RMS force= -1034.166708 0.4101919312E-02 after 696 steps, step: 0.18557E-02 mylbfgs> Energy and RMS force= -1034.166763 0.4848432342E-02 after 697 steps, step: 0.85537E-02 mylbfgs> Energy and RMS force= -1034.166776 0.7309425578E-02 after 698 steps, step: 0.55047E-02 mylbfgs> Energy and RMS force= -1034.166796 0.3809679976E-02 after 699 steps, step: 0.51038E-03 mylbfgs> Energy and RMS force= -1034.166819 0.2636863384E-02 after 700 steps, step: 0.21271E-02 mylbfgs> Energy and RMS force= -1034.166836 0.3434900319E-02 after 701 steps, step: 0.30238E-02 mylbfgs> Energy and RMS force= -1034.166869 0.3815807071E-02 after 702 steps, step: 0.50273E-02 mylbfgs> Energy and RMS force= -1034.166868 0.1367948053E-01 after 703 steps, step: 0.11608E-01 mylbfgs> Energy and RMS force= -1034.166935 0.3435900996E-02 after 704 steps, step: 0.16246E-02 mylbfgs> Energy and RMS force= -1034.166950 0.2157927087E-02 after 705 steps, step: 0.84798E-03 mylbfgs> Energy and RMS force= -1034.166970 0.2924749189E-02 after 706 steps, step: 0.21925E-02 mylbfgs> Energy and RMS force= -1034.166994 0.4933854637E-02 after 707 steps, step: 0.39498E-02 mylbfgs> Energy and RMS force= -1034.167028 0.3685692894E-02 after 708 steps, step: 0.57963E-02 mylbfgs> Energy and RMS force= -1034.167056 0.4075572452E-02 after 709 steps, step: 0.52328E-02 mylbfgs> Energy and RMS force= -1034.167081 0.3931330068E-02 after 710 steps, step: 0.51439E-02 mylbfgs> Energy and RMS force= -1034.167101 0.3400073000E-02 after 711 steps, step: 0.14063E-02 mylbfgs> Energy and RMS force= -1034.167134 0.3597622551E-02 after 712 steps, step: 0.33509E-02 mylbfgs> Energy and RMS force= -1034.167162 0.6472552051E-02 after 713 steps, step: 0.66926E-02 mylbfgs> Energy and RMS force= -1034.167192 0.3592871832E-02 after 714 steps, step: 0.44296E-02 mylbfgs> Energy and RMS force= -1034.167216 0.3006297050E-02 after 715 steps, step: 0.43868E-02 mylbfgs> Energy and RMS force= -1034.167237 0.3807575154E-02 after 716 steps, step: 0.41973E-02 mylbfgs> Energy and RMS force= -1034.167262 0.5244221289E-02 after 717 steps, step: 0.58048E-02 mylbfgs> Energy and RMS force= -1034.167288 0.3536117009E-02 after 718 steps, step: 0.29784E-02 mylbfgs> Energy and RMS force= -1034.167318 0.3537690140E-02 after 719 steps, step: 0.27154E-02 mylbfgs> Energy and RMS force= -1034.167343 0.4620903839E-02 after 720 steps, step: 0.36498E-02 mylbfgs> Energy and RMS force= -1034.167369 0.4255756171E-02 after 721 steps, step: 0.57997E-02 mylbfgs> Energy and RMS force= -1034.167390 0.3048168006E-02 after 722 steps, step: 0.33864E-02 mylbfgs> Energy and RMS force= -1034.167411 0.3404209853E-02 after 723 steps, step: 0.37543E-02 mylbfgs> Energy and RMS force= -1034.167436 0.4600700690E-02 after 724 steps, step: 0.44734E-02 mylbfgs> Energy and RMS force= -1034.167472 0.5437799317E-02 after 725 steps, step: 0.77789E-02 mylbfgs> Energy and RMS force= -1034.167505 0.4211887185E-02 after 726 steps, step: 0.46566E-02 mylbfgs> Energy and RMS force= -1034.167534 0.3756101327E-02 after 727 steps, step: 0.27318E-02 mylbfgs> Energy and RMS force= -1034.167565 0.4534575854E-02 after 728 steps, step: 0.31298E-02 mylbfgs> Energy and RMS force= -1034.167598 0.6023086899E-02 after 729 steps, step: 0.66031E-02 mylbfgs> Energy and RMS force= -1034.167631 0.3918161608E-02 after 730 steps, step: 0.50492E-02 mylbfgs> Energy and RMS force= -1034.167661 0.3741647747E-02 after 731 steps, step: 0.56700E-02 mylbfgs> Energy and RMS force= -1034.167687 0.4703716500E-02 after 732 steps, step: 0.48509E-02 mylbfgs> Energy and RMS force= -1034.167728 0.4856688548E-02 after 733 steps, step: 0.71792E-02 mylbfgs> Energy and RMS force= -1034.167767 0.5723301605E-02 after 734 steps, step: 0.63276E-02 mylbfgs> Energy and RMS force= -1034.167804 0.4033332923E-02 after 735 steps, step: 0.34904E-02 mylbfgs> Energy and RMS force= -1034.167839 0.4185358132E-02 after 736 steps, step: 0.29774E-02 mylbfgs> Energy and RMS force= -1034.167875 0.5802775790E-02 after 737 steps, step: 0.59828E-02 mylbfgs> Energy and RMS force= -1034.167909 0.4530457690E-02 after 738 steps, step: 0.74132E-02 mylbfgs> Energy and RMS force= -1034.167933 0.3400342569E-02 after 739 steps, step: 0.38460E-02 mylbfgs> Energy and RMS force= -1034.167964 0.4112427947E-02 after 740 steps, step: 0.59614E-02 mylbfgs> Energy and RMS force= -1034.167992 0.5888381279E-02 after 741 steps, step: 0.58909E-02 mylbfgs> Energy and RMS force= -1034.168026 0.4182589651E-02 after 742 steps, step: 0.54692E-02 mylbfgs> Energy and RMS force= -1034.168064 0.4315878446E-02 after 743 steps, step: 0.70592E-02 mylbfgs> Energy and RMS force= -1034.168090 0.4903058787E-02 after 744 steps, step: 0.50947E-02 mylbfgs> Energy and RMS force= -1034.168116 0.4183450760E-02 after 745 steps, step: 0.31959E-02 mylbfgs> Energy and RMS force= -1034.168159 0.6290326145E-02 after 746 steps, step: 0.10371E-01 mylbfgs> Energy and RMS force= -1034.168185 0.5654362907E-02 after 747 steps, step: 0.59769E-02 mylbfgs> Energy and RMS force= -1034.168204 0.3838068992E-02 after 748 steps, step: 0.50593E-03 mylbfgs> Energy and RMS force= -1034.168243 0.3162597560E-02 after 749 steps, step: 0.41569E-02 mylbfgs> Energy and RMS force= -1034.168271 0.4279490599E-02 after 750 steps, step: 0.49503E-02 mylbfgs> Energy and RMS force= -1034.168309 0.7025426770E-02 after 751 steps, step: 0.11570E-01 mylbfgs> Energy and RMS force= -1034.168351 0.4322017802E-02 after 752 steps, step: 0.50390E-02 mylbfgs> Energy and RMS force= -1034.168386 0.4231262725E-02 after 753 steps, step: 0.39982E-02 mylbfgs> Energy and RMS force= -1034.168429 0.5368414937E-02 after 754 steps, step: 0.64704E-02 mylbfgs> Energy and RMS force= -1034.168458 0.8897997938E-02 after 755 steps, step: 0.10856E-01 mylbfgs> Energy and RMS force= -1034.168498 0.3992881341E-02 after 756 steps, step: 0.14610E-02 mylbfgs> Energy and RMS force= -1034.168526 0.3404137632E-02 after 757 steps, step: 0.26451E-02 mylbfgs> Energy and RMS force= -1034.168550 0.3935397433E-02 after 758 steps, step: 0.38826E-02 mylbfgs> Energy and RMS force= -1034.168589 0.6924022815E-02 after 759 steps, step: 0.80372E-02 mylbfgs> Energy and RMS force= -1034.168628 0.3968766392E-02 after 760 steps, step: 0.89576E-02 mylbfgs> Energy and RMS force= -1034.168652 0.3031437471E-02 after 761 steps, step: 0.30018E-02 mylbfgs> Energy and RMS force= -1034.168690 0.4727625499E-02 after 762 steps, step: 0.59356E-02 mylbfgs> Energy and RMS force= -1034.168713 0.7053854154E-02 after 763 steps, step: 0.72428E-02 mylbfgs> Energy and RMS force= -1034.168743 0.4535823283E-02 after 764 steps, step: 0.30536E-02 mylbfgs> Energy and RMS force= -1034.168797 0.3939207806E-02 after 765 steps, step: 0.91356E-02 mylbfgs> Energy and RMS force= -1034.168825 0.4461566767E-02 after 766 steps, step: 0.58093E-02 mylbfgs> Energy and RMS force= -1034.168857 0.1140247967E-01 after 767 steps, step: 0.20927E-01 mylbfgs> Energy and RMS force= -1034.168922 0.3991564754E-02 after 768 steps, step: 0.22390E-02 mylbfgs> Energy and RMS force= -1034.168943 0.3633645322E-02 after 769 steps, step: 0.11595E-02 mylbfgs> Energy and RMS force= -1034.168986 0.4741697745E-02 after 770 steps, step: 0.31838E-02 mylbfgs> Energy and RMS force= -1034.169005 0.1186965572E-01 after 771 steps, step: 0.12387E-01 mylbfgs> Energy and RMS force= -1034.169061 0.4634878039E-02 after 772 steps, step: 0.42756E-02 mylbfgs> Energy and RMS force= -1034.169091 0.3527949463E-02 after 773 steps, step: 0.54798E-02 mylbfgs> Energy and RMS force= -1034.169124 0.4605110580E-02 after 774 steps, step: 0.89554E-02 mylbfgs> Energy and RMS force= -1034.169181 0.5195875747E-02 after 775 steps, step: 0.10456E-01 mylbfgs> Energy and RMS force= -1034.169190 0.1657669180E-01 after 776 steps, step: 0.23631E-01 mylbfgs> Energy and RMS force= -1034.169291 0.4250352814E-02 after 777 steps, step: 0.20762E-02 mylbfgs> Energy and RMS force= -1034.169317 0.2840647349E-02 after 778 steps, step: 0.48485E-02 mylbfgs> Energy and RMS force= -1034.169351 0.3657514613E-02 after 779 steps, step: 0.28945E-02 mylbfgs> Energy and RMS force= -1034.169390 0.4785908478E-02 after 780 steps, step: 0.58112E-02 mylbfgs> Energy and RMS force= -1034.169421 0.7656187957E-02 after 781 steps, step: 0.15549E-01 mylbfgs> Energy and RMS force= -1034.169461 0.3267592098E-02 after 782 steps, step: 0.67262E-02 mylbfgs> Energy and RMS force= -1034.169481 0.3483596644E-02 after 783 steps, step: 0.18215E-02 mylbfgs> Energy and RMS force= -1034.169513 0.4422374520E-02 after 784 steps, step: 0.57263E-02 mylbfgs> Energy and RMS force= -1034.169533 0.1114758319E-01 after 785 steps, step: 0.15215E-01 mylbfgs> Energy and RMS force= -1034.169591 0.4079023513E-02 after 786 steps, step: 0.51589E-02 mylbfgs> Energy and RMS force= -1034.169622 0.3540134915E-02 after 787 steps, step: 0.30838E-02 mylbfgs> Energy and RMS force= -1034.169657 0.4527132256E-02 after 788 steps, step: 0.58511E-02 mylbfgs> Energy and RMS force= -1034.169719 0.5658785851E-02 after 789 steps, step: 0.12827E-01 mylbfgs> Energy and RMS force= -1034.169719 0.1411545177E-01 after 790 steps, step: 0.28141E-01 mylbfgs> Energy and RMS force= -1034.169811 0.3627413671E-02 after 791 steps, step: 0.70718E-02 mylbfgs> Energy and RMS force= -1034.169832 0.3352804844E-02 after 792 steps, step: 0.12516E-02 mylbfgs> Energy and RMS force= -1034.169873 0.4650085724E-02 after 793 steps, step: 0.38313E-02 mylbfgs> Energy and RMS force= -1034.169898 0.1108999093E-01 after 794 steps, step: 0.89210E-02 mylbfgs> Energy and RMS force= -1034.169952 0.4730489046E-02 after 795 steps, step: 0.59483E-02 mylbfgs> Energy and RMS force= -1034.169988 0.3734752619E-02 after 796 steps, step: 0.71202E-02 mylbfgs> Energy and RMS force= -1034.170023 0.4740967886E-02 after 797 steps, step: 0.85959E-02 mylbfgs> Energy and RMS force= -1034.170085 0.5341807449E-02 after 798 steps, step: 0.11907E-01 mylbfgs> Energy and RMS force= -1034.170028 0.2126896302E-01 after 799 steps, step: 0.25431E-01 mylbfgs> Energy and RMS force= -1034.170191 0.4565764380E-02 after 800 steps, step: 0.49747E-02 mylbfgs> Energy and RMS force= -1034.170218 0.3369702639E-02 after 801 steps, step: 0.14390E-02 mylbfgs> Energy and RMS force= -1034.170270 0.4475118446E-02 after 802 steps, step: 0.39672E-02 mylbfgs> Energy and RMS force= -1034.170326 0.5324550976E-02 after 803 steps, step: 0.93679E-02 mylbfgs> Energy and RMS force= -1034.170311 0.1660350839E-01 after 804 steps, step: 0.27188E-01 mylbfgs> Energy and RMS force= -1034.170429 0.3959651218E-02 after 805 steps, step: 0.19295E-02 mylbfgs> Energy and RMS force= -1034.170453 0.3617772202E-02 after 806 steps, step: 0.19621E-02 mylbfgs> Energy and RMS force= -1034.170507 0.4762104277E-02 after 807 steps, step: 0.82476E-02 mylbfgs> Energy and RMS force= -1034.170564 0.7752467249E-02 after 808 steps, step: 0.11963E-01 mylbfgs> Energy and RMS force= -1034.170618 0.5005595652E-02 after 809 steps, step: 0.14368E-01 mylbfgs> Energy and RMS force= -1034.170651 0.3223714520E-02 after 810 steps, step: 0.14715E-02 mylbfgs> Energy and RMS force= -1034.170687 0.4309000624E-02 after 811 steps, step: 0.39727E-02 mylbfgs> Energy and RMS force= -1034.170712 0.6210493968E-02 after 812 steps, step: 0.55542E-02 mylbfgs> Energy and RMS force= -1034.170746 0.4413079545E-02 after 813 steps, step: 0.60064E-02 mylbfgs> Energy and RMS force= -1034.170794 0.4145563973E-02 after 814 steps, step: 0.14061E-01 mylbfgs> Energy and RMS force= -1034.170819 0.5440975370E-02 after 815 steps, step: 0.72105E-02 mylbfgs> Energy and RMS force= -1034.170848 0.4643276916E-02 after 816 steps, step: 0.42999E-02 mylbfgs> Energy and RMS force= -1034.170905 0.5700214756E-02 after 817 steps, step: 0.13004E-01 mylbfgs> Energy and RMS force= -1034.170931 0.6044513043E-02 after 818 steps, step: 0.39071E-02 mylbfgs> Energy and RMS force= -1034.170951 0.3706436776E-02 after 819 steps, step: 0.10689E-02 mylbfgs> Energy and RMS force= -1034.170982 0.2929718510E-02 after 820 steps, step: 0.31775E-02 mylbfgs> Energy and RMS force= -1034.171007 0.3673387602E-02 after 821 steps, step: 0.55584E-02 mylbfgs> Energy and RMS force= -1034.171042 0.8188989699E-02 after 822 steps, step: 0.12001E-01 mylbfgs> Energy and RMS force= -1034.171086 0.4066556974E-02 after 823 steps, step: 0.95221E-02 mylbfgs> Energy and RMS force= -1034.171117 0.3290718564E-02 after 824 steps, step: 0.37668E-02 mylbfgs> Energy and RMS force= -1034.171156 0.4316078608E-02 after 825 steps, step: 0.53265E-02 mylbfgs> Energy and RMS force= -1034.171173 0.8881238743E-02 after 826 steps, step: 0.79830E-02 mylbfgs> Energy and RMS force= -1034.171210 0.4076733872E-02 after 827 steps, step: 0.11770E-02 mylbfgs> Energy and RMS force= -1034.171238 0.3180114507E-02 after 828 steps, step: 0.29814E-02 mylbfgs> Energy and RMS force= -1034.171264 0.4030890049E-02 after 829 steps, step: 0.50416E-02 mylbfgs> Energy and RMS force= -1034.171314 0.4638234865E-02 after 830 steps, step: 0.89552E-02 mylbfgs> Energy and RMS force= -1034.171269 0.1888635217E-01 after 831 steps, step: 0.22663E-01 mylbfgs> Energy and RMS force= -1034.171397 0.3977675348E-02 after 832 steps, step: 0.27406E-02 mylbfgs> Energy and RMS force= -1034.171416 0.2704718496E-02 after 833 steps, step: 0.15079E-02 mylbfgs> Energy and RMS force= -1034.171448 0.3227556289E-02 after 834 steps, step: 0.55293E-02 mylbfgs> Energy and RMS force= -1034.171478 0.4182308822E-02 after 835 steps, step: 0.60450E-02 mylbfgs> Energy and RMS force= -1034.171501 0.6521709689E-02 after 836 steps, step: 0.13312E-01 mylbfgs> Energy and RMS force= -1034.171531 0.2694747529E-02 after 837 steps, step: 0.16324E-02 mylbfgs> Energy and RMS force= -1034.171546 0.3030914072E-02 after 838 steps, step: 0.12710E-02 mylbfgs> Energy and RMS force= -1034.171572 0.3870870655E-02 after 839 steps, step: 0.28057E-02 mylbfgs> Energy and RMS force= -1034.171582 0.1045992425E-01 after 840 steps, step: 0.86356E-02 mylbfgs> Energy and RMS force= -1034.171627 0.3534960613E-02 after 841 steps, step: 0.37887E-02 mylbfgs> Energy and RMS force= -1034.171644 0.2451114364E-02 after 842 steps, step: 0.42106E-02 mylbfgs> Energy and RMS force= -1034.171662 0.3003218281E-02 after 843 steps, step: 0.64901E-02 mylbfgs> Energy and RMS force= -1034.171685 0.3574538397E-02 after 844 steps, step: 0.67613E-02 mylbfgs> Energy and RMS force= -1034.171694 0.7340103324E-02 after 845 steps, step: 0.11022E-01 mylbfgs> Energy and RMS force= -1034.171722 0.2332042584E-02 after 846 steps, step: 0.34934E-02 mylbfgs> Energy and RMS force= -1034.171731 0.2312591017E-02 after 847 steps, step: 0.22079E-02 mylbfgs> Energy and RMS force= -1034.171748 0.3076341942E-02 after 848 steps, step: 0.25141E-02 mylbfgs> Energy and RMS force= -1034.171768 0.5603383376E-02 after 849 steps, step: 0.44934E-02 mylbfgs> Energy and RMS force= -1034.171792 0.2997091965E-02 after 850 steps, step: 0.51271E-02 mylbfgs> Energy and RMS force= -1034.171807 0.2336113034E-02 after 851 steps, step: 0.49182E-02 mylbfgs> Energy and RMS force= -1034.171826 0.3475118483E-02 after 852 steps, step: 0.79224E-02 mylbfgs> Energy and RMS force= -1034.171842 0.4976992266E-02 after 853 steps, step: 0.58169E-02 mylbfgs> Energy and RMS force= -1034.171862 0.3437937706E-02 after 854 steps, step: 0.16805E-02 mylbfgs> Energy and RMS force= -1034.171891 0.2772959338E-02 after 855 steps, step: 0.22095E-02 mylbfgs> Energy and RMS force= -1034.171905 0.3819776389E-02 after 856 steps, step: 0.16142E-02 mylbfgs> Energy and RMS force= -1034.171924 0.3272801564E-02 after 857 steps, step: 0.27534E-02 mylbfgs> Energy and RMS force= -1034.171945 0.4876625143E-02 after 858 steps, step: 0.77481E-02 mylbfgs> Energy and RMS force= -1034.171964 0.2838721243E-02 after 859 steps, step: 0.44358E-02 mylbfgs> Energy and RMS force= -1034.171975 0.2671432354E-02 after 860 steps, step: 0.15441E-02 mylbfgs> Energy and RMS force= -1034.171999 0.3935087191E-02 after 861 steps, step: 0.52871E-02 mylbfgs> Energy and RMS force= -1034.172009 0.5765097895E-02 after 862 steps, step: 0.46070E-02 mylbfgs> Energy and RMS force= -1034.172025 0.2691586619E-02 after 863 steps, step: 0.15425E-02 mylbfgs> Energy and RMS force= -1034.172038 0.2263101100E-02 after 864 steps, step: 0.12433E-02 mylbfgs> Energy and RMS force= -1034.172053 0.3110295133E-02 after 865 steps, step: 0.26014E-02 mylbfgs> Energy and RMS force= -1034.172079 0.3515795948E-02 after 866 steps, step: 0.63646E-02 mylbfgs> Energy and RMS force= -1034.172035 0.1457970320E-01 after 867 steps, step: 0.13370E-01 mylbfgs> Energy and RMS force= -1034.172111 0.2639739774E-02 after 868 steps, step: 0.34447E-02 mylbfgs> Energy and RMS force= -1034.172119 0.2029940904E-02 after 869 steps, step: 0.11489E-02 mylbfgs> Energy and RMS force= -1034.172140 0.2976043343E-02 after 870 steps, step: 0.38755E-02 mylbfgs> Energy and RMS force= -1034.172159 0.3313242432E-02 after 871 steps, step: 0.41901E-02 mylbfgs> Energy and RMS force= -1034.172134 0.1257361272E-01 after 872 steps, step: 0.11435E-01 mylbfgs> Energy and RMS force= -1034.172194 0.2384588649E-02 after 873 steps, step: 0.36340E-02 mylbfgs> Energy and RMS force= -1034.172201 0.1939211956E-02 after 874 steps, step: 0.41519E-03 mylbfgs> Energy and RMS force= -1034.172219 0.2750188537E-02 after 875 steps, step: 0.22096E-02 mylbfgs> Energy and RMS force= -1034.172236 0.3204993788E-02 after 876 steps, step: 0.48922E-02 mylbfgs> Energy and RMS force= -1034.172233 0.8452239186E-02 after 877 steps, step: 0.10596E-01 mylbfgs> Energy and RMS force= -1034.172265 0.2075629652E-02 after 878 steps, step: 0.20230E-02 mylbfgs> Energy and RMS force= -1034.172272 0.1900503457E-02 after 879 steps, step: 0.73845E-03 mylbfgs> Energy and RMS force= -1034.172286 0.2766293123E-02 after 880 steps, step: 0.22976E-02 mylbfgs> Energy and RMS force= -1034.172304 0.4379681286E-02 after 881 steps, step: 0.43137E-02 mylbfgs> Energy and RMS force= -1034.172325 0.3262443350E-02 after 882 steps, step: 0.58310E-02 mylbfgs> Energy and RMS force= -1034.172342 0.2408749053E-02 after 883 steps, step: 0.33222E-02 mylbfgs> Energy and RMS force= -1034.172363 0.3708184509E-02 after 884 steps, step: 0.46270E-02 mylbfgs> Energy and RMS force= -1034.172378 0.3894461815E-02 after 885 steps, step: 0.28189E-02 mylbfgs> Energy and RMS force= -1034.172399 0.3436311226E-02 after 886 steps, step: 0.30598E-02 mylbfgs> Energy and RMS force= -1034.172426 0.5736078662E-02 after 887 steps, step: 0.83316E-02 mylbfgs> Energy and RMS force= -1034.172448 0.3706699355E-02 after 888 steps, step: 0.46633E-02 mylbfgs> Energy and RMS force= -1034.172461 0.3122327728E-02 after 889 steps, step: 0.15378E-02 mylbfgs> Energy and RMS force= -1034.172494 0.3507674181E-02 after 890 steps, step: 0.53745E-02 mylbfgs> Energy and RMS force= -1034.172506 0.6731149534E-02 after 891 steps, step: 0.73276E-02 mylbfgs> Energy and RMS force= -1034.172525 0.3392970325E-02 after 892 steps, step: 0.12210E-02 mylbfgs> Energy and RMS force= -1034.172543 0.2399713150E-02 after 893 steps, step: 0.36890E-02 mylbfgs> Energy and RMS force= -1034.172558 0.2837770352E-02 after 894 steps, step: 0.43148E-02 mylbfgs> Energy and RMS force= -1034.172583 0.2973770871E-02 after 895 steps, step: 0.61390E-02 mylbfgs> Energy and RMS force= -1034.172552 0.1367667326E-01 after 896 steps, step: 0.11346E-01 mylbfgs> Energy and RMS force= -1034.172618 0.2589809588E-02 after 897 steps, step: 0.25638E-02 mylbfgs> Energy and RMS force= -1034.172626 0.1872193894E-02 after 898 steps, step: 0.10601E-02 mylbfgs> Energy and RMS force= -1034.172643 0.2300616210E-02 after 899 steps, step: 0.29288E-02 mylbfgs> Energy and RMS force= -1034.172661 0.2722031658E-02 after 900 steps, step: 0.38137E-02 mylbfgs> Energy and RMS force= -1034.172644 0.1053995052E-01 after 901 steps, step: 0.10524E-01 mylbfgs> Energy and RMS force= -1034.172689 0.1961261750E-02 after 902 steps, step: 0.22410E-02 mylbfgs> Energy and RMS force= -1034.172694 0.1710355140E-02 after 903 steps, step: 0.11782E-02 mylbfgs> Energy and RMS force= -1034.172709 0.2344672064E-02 after 904 steps, step: 0.35899E-02 mylbfgs> Energy and RMS force= -1034.172720 0.5076331762E-02 after 905 steps, step: 0.49411E-02 mylbfgs> Energy and RMS force= -1034.172736 0.2476031949E-02 after 906 steps, step: 0.26848E-02 mylbfgs> Energy and RMS force= -1034.172747 0.1970990181E-02 after 907 steps, step: 0.20647E-02 mylbfgs> Energy and RMS force= -1034.172758 0.2540957197E-02 after 908 steps, step: 0.25304E-02 mylbfgs> Energy and RMS force= -1034.172774 0.4424369389E-02 after 909 steps, step: 0.49793E-02 mylbfgs> Energy and RMS force= -1034.172792 0.2870153265E-02 after 910 steps, step: 0.41436E-02 mylbfgs> Energy and RMS force= -1034.172806 0.2157766858E-02 after 911 steps, step: 0.29998E-02 mylbfgs> Energy and RMS force= -1034.172818 0.3418507024E-02 after 912 steps, step: 0.28173E-02 mylbfgs> Energy and RMS force= -1034.172829 0.2717874751E-02 after 913 steps, step: 0.19119E-02 mylbfgs> Energy and RMS force= -1034.172843 0.2674775499E-02 after 914 steps, step: 0.24598E-02 mylbfgs> Energy and RMS force= -1034.172862 0.3639676554E-02 after 915 steps, step: 0.54224E-02 mylbfgs> Energy and RMS force= -1034.172870 0.4659392250E-02 after 916 steps, step: 0.50506E-02 mylbfgs> Energy and RMS force= -1034.172881 0.2258339652E-02 after 917 steps, step: 0.71795E-03 mylbfgs> Energy and RMS force= -1034.172892 0.1981701550E-02 after 918 steps, step: 0.75079E-03 mylbfgs> Energy and RMS force= -1034.172902 0.2510898273E-02 after 919 steps, step: 0.21884E-02 mylbfgs> Energy and RMS force= -1034.172920 0.2930703935E-02 after 920 steps, step: 0.38887E-02 mylbfgs> Energy and RMS force= -1034.172905 0.9814968091E-02 after 921 steps, step: 0.99835E-02 mylbfgs> Energy and RMS force= -1034.172945 0.1991356315E-02 after 922 steps, step: 0.25101E-02 mylbfgs> Energy and RMS force= -1034.172950 0.1676278065E-02 after 923 steps, step: 0.36217E-03 mylbfgs> Energy and RMS force= -1034.172963 0.2292693590E-02 after 924 steps, step: 0.18900E-02 mylbfgs> Energy and RMS force= -1034.172979 0.3380204316E-02 after 925 steps, step: 0.30846E-02 mylbfgs> Energy and RMS force= -1034.172995 0.3938124753E-02 after 926 steps, step: 0.70711E-02 mylbfgs> Energy and RMS force= -1034.173010 0.2079165688E-02 after 927 steps, step: 0.19693E-02 mylbfgs> Energy and RMS force= -1034.173023 0.2398964352E-02 after 928 steps, step: 0.18898E-02 mylbfgs> Energy and RMS force= -1034.173035 0.2880970096E-02 after 929 steps, step: 0.26307E-02 mylbfgs> Energy and RMS force= -1034.173048 0.5675769339E-02 after 930 steps, step: 0.71754E-02 mylbfgs> Energy and RMS force= -1034.173068 0.2352907847E-02 after 931 steps, step: 0.18916E-02 mylbfgs> Energy and RMS force= -1034.173077 0.2214819837E-02 after 932 steps, step: 0.11944E-02 mylbfgs> Energy and RMS force= -1034.173090 0.2736520322E-02 after 933 steps, step: 0.24418E-02 mylbfgs> Energy and RMS force= -1034.173106 0.5082466345E-02 after 934 steps, step: 0.57175E-02 mylbfgs> Energy and RMS force= -1034.173126 0.2925944201E-02 after 935 steps, step: 0.47409E-02 mylbfgs> Energy and RMS force= -1034.173142 0.2278202790E-02 after 936 steps, step: 0.31512E-02 mylbfgs> Energy and RMS force= -1034.173158 0.3145644872E-02 after 937 steps, step: 0.44013E-02 mylbfgs> Energy and RMS force= -1034.173173 0.4720647454E-02 after 938 steps, step: 0.60305E-02 mylbfgs> Energy and RMS force= -1034.173190 0.2961201128E-02 after 939 steps, step: 0.19426E-02 mylbfgs> Energy and RMS force= -1034.173209 0.2301844293E-02 after 940 steps, step: 0.36127E-02 mylbfgs> Energy and RMS force= -1034.173220 0.2779748044E-02 after 941 steps, step: 0.24317E-02 mylbfgs> Energy and RMS force= -1034.173239 0.3230789508E-02 after 942 steps, step: 0.54396E-02 mylbfgs> Energy and RMS force= -1034.173255 0.3446828104E-02 after 943 steps, step: 0.55472E-02 mylbfgs> Energy and RMS force= -1034.173269 0.2537211275E-02 after 944 steps, step: 0.32823E-02 mylbfgs> Energy and RMS force= -1034.173282 0.2543727281E-02 after 945 steps, step: 0.24128E-02 mylbfgs> Energy and RMS force= -1034.173296 0.2885501588E-02 after 946 steps, step: 0.32983E-02 mylbfgs> Energy and RMS force= -1034.173314 0.3758774970E-02 after 947 steps, step: 0.67823E-02 mylbfgs> Energy and RMS force= -1034.173329 0.2796436018E-02 after 948 steps, step: 0.33331E-02 mylbfgs> Energy and RMS force= -1034.173340 0.2382559329E-02 after 949 steps, step: 0.18364E-02 mylbfgs> Energy and RMS force= -1034.173355 0.2639350322E-02 after 950 steps, step: 0.28884E-02 mylbfgs> Energy and RMS force= -1034.173367 0.4459760749E-02 after 951 steps, step: 0.41550E-02 mylbfgs> Energy and RMS force= -1034.173380 0.2483165645E-02 after 952 steps, step: 0.23125E-02 mylbfgs> Energy and RMS force= -1034.173394 0.2330041536E-02 after 953 steps, step: 0.38028E-02 mylbfgs> Energy and RMS force= -1034.173407 0.2837610825E-02 after 954 steps, step: 0.32128E-02 mylbfgs> Energy and RMS force= -1034.173425 0.5021491226E-02 after 955 steps, step: 0.77263E-02 mylbfgs> Energy and RMS force= -1034.173442 0.2609335528E-02 after 956 steps, step: 0.44804E-02 mylbfgs> Energy and RMS force= -1034.173452 0.1896938817E-02 after 957 steps, step: 0.14296E-02 mylbfgs> Energy and RMS force= -1034.173463 0.2413658349E-02 after 958 steps, step: 0.14176E-02 mylbfgs> Energy and RMS force= -1034.173473 0.3195342062E-02 after 959 steps, step: 0.27247E-02 mylbfgs> Energy and RMS force= -1034.173485 0.2340264344E-02 after 960 steps, step: 0.28957E-02 mylbfgs> Energy and RMS force= -1034.173497 0.2635672127E-02 after 961 steps, step: 0.47952E-02 mylbfgs> Energy and RMS force= -1034.173506 0.2383970428E-02 after 962 steps, step: 0.33017E-02 mylbfgs> Energy and RMS force= -1034.173515 0.2265144085E-02 after 963 steps, step: 0.16362E-02 mylbfgs> Energy and RMS force= -1034.173527 0.3986652556E-02 after 964 steps, step: 0.43622E-02 mylbfgs> Energy and RMS force= -1034.173538 0.2315591214E-02 after 965 steps, step: 0.27680E-02 mylbfgs> Energy and RMS force= -1034.173544 0.1981686746E-02 after 966 steps, step: 0.10716E-02 mylbfgs> Energy and RMS force= -1034.173558 0.2219071454E-02 after 967 steps, step: 0.23763E-02 mylbfgs> Energy and RMS force= -1034.173562 0.5434958423E-02 after 968 steps, step: 0.48969E-02 mylbfgs> Energy and RMS force= -1034.173574 0.2296696772E-02 after 969 steps, step: 0.87266E-03 mylbfgs> Energy and RMS force= -1034.173581 0.1543223267E-02 after 970 steps, step: 0.18887E-02 mylbfgs> Energy and RMS force= -1034.173588 0.1997278913E-02 after 971 steps, step: 0.25976E-02 mylbfgs> Energy and RMS force= -1034.173600 0.2090696704E-02 after 972 steps, step: 0.32386E-02 mylbfgs> Energy and RMS force= -1034.173605 0.6693783243E-02 after 973 steps, step: 0.63231E-02 mylbfgs> Energy and RMS force= -1034.173624 0.1815261297E-02 after 974 steps, step: 0.10315E-02 mylbfgs> Energy and RMS force= -1034.173630 0.1290185669E-02 after 975 steps, step: 0.69432E-03 mylbfgs> Energy and RMS force= -1034.173638 0.1689285253E-02 after 976 steps, step: 0.11028E-02 mylbfgs> Energy and RMS force= -1034.173648 0.2573549126E-02 after 977 steps, step: 0.25126E-02 mylbfgs> Energy and RMS force= -1034.173660 0.2971398849E-02 after 978 steps, step: 0.59244E-02 mylbfgs> Energy and RMS force= -1034.173669 0.1629869616E-02 after 979 steps, step: 0.15646E-02 mylbfgs> Energy and RMS force= -1034.173675 0.1707109680E-02 after 980 steps, step: 0.14880E-02 mylbfgs> Energy and RMS force= -1034.173682 0.2215557474E-02 after 981 steps, step: 0.19025E-02 mylbfgs> Energy and RMS force= -1034.173692 0.3138559724E-02 after 982 steps, step: 0.41989E-02 mylbfgs> Energy and RMS force= -1034.173702 0.1863063436E-02 after 983 steps, step: 0.23436E-02 mylbfgs> Energy and RMS force= -1034.173709 0.1791717789E-02 after 984 steps, step: 0.14386E-02 mylbfgs> Energy and RMS force= -1034.173717 0.2165576433E-02 after 985 steps, step: 0.22088E-02 mylbfgs> Energy and RMS force= -1034.173726 0.4517457384E-02 after 986 steps, step: 0.61626E-02 mylbfgs> Energy and RMS force= -1034.173739 0.1930463955E-02 after 987 steps, step: 0.12022E-02 mylbfgs> Energy and RMS force= -1034.173746 0.1696304375E-02 after 988 steps, step: 0.13091E-02 mylbfgs> Energy and RMS force= -1034.173753 0.1884851065E-02 after 989 steps, step: 0.20061E-02 mylbfgs> Energy and RMS force= -1034.173761 0.4436669476E-02 after 990 steps, step: 0.42351E-02 mylbfgs> Energy and RMS force= -1034.173772 0.1903118469E-02 after 991 steps, step: 0.20046E-02 mylbfgs> Energy and RMS force= -1034.173778 0.1515961079E-02 after 992 steps, step: 0.11611E-02 mylbfgs> Energy and RMS force= -1034.173785 0.1862469740E-02 after 993 steps, step: 0.18011E-02 mylbfgs> Energy and RMS force= -1034.173794 0.3162170608E-02 after 994 steps, step: 0.32852E-02 mylbfgs> Energy and RMS force= -1034.173805 0.2049026319E-02 after 995 steps, step: 0.36601E-02 mylbfgs> Energy and RMS force= -1034.173812 0.1531258127E-02 after 996 steps, step: 0.15406E-02 mylbfgs> Energy and RMS force= -1034.173819 0.1994387136E-02 after 997 steps, step: 0.18105E-02 mylbfgs> Energy and RMS force= -1034.173825 0.2071935671E-02 after 998 steps, step: 0.15241E-02 mylbfgs> Energy and RMS force= -1034.173834 0.1921017046E-02 after 999 steps, step: 0.25688E-02 mylbfgs> Energy and RMS force= -1034.173838 0.4004450868E-02 after 1000 steps, step: 0.36091E-02 mylbfgs> Energy and RMS force= -1034.173846 0.1546088928E-02 after 1001 steps, step: 0.93825E-03 mylbfgs> Energy and RMS force= -1034.173850 0.1363152124E-02 after 1002 steps, step: 0.35581E-03 mylbfgs> Energy and RMS force= -1034.173857 0.1828971551E-02 after 1003 steps, step: 0.17855E-02 mylbfgs> Energy and RMS force= -1034.173865 0.2066514076E-02 after 1004 steps, step: 0.22975E-02 mylbfgs> Energy and RMS force= -1034.173867 0.4419518162E-02 after 1005 steps, step: 0.55029E-02 mylbfgs> Energy and RMS force= -1034.173878 0.1481209142E-02 after 1006 steps, step: 0.27910E-03 mylbfgs> Energy and RMS force= -1034.173882 0.1455906757E-02 after 1007 steps, step: 0.46472E-03 mylbfgs> Energy and RMS force= -1034.173887 0.2440354951E-02 after 1008 steps, step: 0.13055E-02 mylbfgs> Energy and RMS force= -1034.173894 0.3033510427E-02 after 1009 steps, step: 0.24183E-02 mylbfgs> Energy and RMS force= -1034.173900 0.2011926391E-02 after 1010 steps, step: 0.13249E-02 mylbfgs> Energy and RMS force= -1034.173909 0.2116577255E-02 after 1011 steps, step: 0.27950E-02 mylbfgs> Energy and RMS force= -1034.173914 0.2256309073E-02 after 1012 steps, step: 0.16129E-02 mylbfgs> Energy and RMS force= -1034.173922 0.1874133099E-02 after 1013 steps, step: 0.20777E-02 mylbfgs> Energy and RMS force= -1034.173931 0.2725517671E-02 after 1014 steps, step: 0.31479E-02 mylbfgs> Energy and RMS force= -1034.173938 0.2969024949E-02 after 1015 steps, step: 0.34882E-02 mylbfgs> Energy and RMS force= -1034.173942 0.2133740869E-02 after 1016 steps, step: 0.56217E-03 mylbfgs> Energy and RMS force= -1034.173945 0.1567454382E-02 after 1017 steps, step: 0.31500E-03 mylbfgs> Energy and RMS force= -1034.173949 0.1517852231E-02 after 1018 steps, step: 0.92890E-03 mylbfgs> Energy and RMS force= -1034.173955 0.3548960904E-02 after 1019 steps, step: 0.24891E-02 mylbfgs> Energy and RMS force= -1034.173961 0.2189805211E-02 after 1020 steps, step: 0.18438E-02 mylbfgs> Energy and RMS force= -1034.173966 0.1749586545E-02 after 1021 steps, step: 0.20146E-02 mylbfgs> Energy and RMS force= -1034.173970 0.2225665204E-02 after 1022 steps, step: 0.22936E-02 mylbfgs> Energy and RMS force= -1034.173976 0.2235619938E-02 after 1023 steps, step: 0.22529E-02 mylbfgs> Energy and RMS force= -1034.173981 0.1911151124E-02 after 1024 steps, step: 0.14047E-02 mylbfgs> Energy and RMS force= -1034.173986 0.2783220860E-02 after 1025 steps, step: 0.18770E-02 mylbfgs> Energy and RMS force= -1034.173990 0.1987775210E-02 after 1026 steps, step: 0.48414E-03 mylbfgs> Energy and RMS force= -1034.173992 0.1527157915E-02 after 1027 steps, step: 0.22579E-03 mylbfgs> Energy and RMS force= -1034.173997 0.1572391098E-02 after 1028 steps, step: 0.10694E-02 mylbfgs> Energy and RMS force= -1034.174002 0.1974567445E-02 after 1029 steps, step: 0.16834E-02 mylbfgs> Energy and RMS force= -1034.174005 0.4914635385E-02 after 1030 steps, step: 0.42072E-02 mylbfgs> Energy and RMS force= -1034.174012 0.1518792518E-02 after 1031 steps, step: 0.47627E-03 mylbfgs> Energy and RMS force= -1034.174014 0.1463500136E-02 after 1032 steps, step: 0.16294E-03 mylbfgs> Energy and RMS force= -1034.174019 0.1609572899E-02 after 1033 steps, step: 0.10125E-02 mylbfgs> Energy and RMS force= -1034.174026 0.1886247089E-02 after 1034 steps, step: 0.18259E-02 mylbfgs> Energy and RMS force= -1034.174031 0.3567729589E-02 after 1035 steps, step: 0.38792E-02 mylbfgs> Energy and RMS force= -1034.174036 0.1244444856E-02 after 1036 steps, step: 0.63100E-03 mylbfgs> Energy and RMS force= -1034.174039 0.1262348475E-02 after 1037 steps, step: 0.40025E-03 mylbfgs> Energy and RMS force= -1034.174042 0.1445415344E-02 after 1038 steps, step: 0.11086E-02 mylbfgs> Energy and RMS force= -1034.174049 0.1678154795E-02 after 1039 steps, step: 0.26013E-02 mylbfgs> Energy and RMS force= -1034.174033 0.9809775564E-02 after 1040 steps, step: 0.57704E-02 mylbfgs> Energy and RMS force= -1034.174055 0.1243802670E-02 after 1041 steps, step: 0.20114E-02 mylbfgs> Energy and RMS force= -1034.174057 0.1004633050E-02 after 1042 steps, step: 0.14741E-03 mylbfgs> Energy and RMS force= -1034.174061 0.1860974873E-02 after 1043 steps, step: 0.15566E-02 mylbfgs> Energy and RMS force= -1034.174063 0.2453299517E-02 after 1044 steps, step: 0.10649E-02 mylbfgs> Energy and RMS force= -1034.174066 0.1411350328E-02 after 1045 steps, step: 0.74820E-03 mylbfgs> Energy and RMS force= -1034.174070 0.1180660855E-02 after 1046 steps, step: 0.16232E-02 mylbfgs> Energy and RMS force= -1034.174071 0.1959211668E-02 after 1047 steps, step: 0.82573E-03 mylbfgs> Energy and RMS force= -1034.174074 0.1599485080E-02 after 1048 steps, step: 0.94697E-03 mylbfgs> Energy and RMS force= -1034.174080 0.1171387962E-02 after 1049 steps, step: 0.18552E-02 mylbfgs> Energy and RMS force= -1034.174081 0.3537404175E-02 after 1050 steps, step: 0.18479E-02 mylbfgs> Energy and RMS force= -1034.174084 0.1397683407E-02 after 1051 steps, step: 0.31698E-03 mylbfgs> Energy and RMS force= -1034.174086 0.1079483257E-02 after 1052 steps, step: 0.35905E-03 mylbfgs> Energy and RMS force= -1034.174089 0.1401757296E-02 after 1053 steps, step: 0.84926E-03 mylbfgs> Energy and RMS force= -1034.174090 0.3278550439E-02 after 1054 steps, step: 0.13579E-02 mylbfgs> Energy and RMS force= -1034.174093 0.1389793972E-02 after 1055 steps, step: 0.53715E-03 mylbfgs> Energy and RMS force= -1034.174095 0.1019851123E-02 after 1056 steps, step: 0.69703E-03 mylbfgs> Energy and RMS force= -1034.174097 0.1392790250E-02 after 1057 steps, step: 0.99985E-03 mylbfgs> Energy and RMS force= -1034.174100 0.1389468174E-02 after 1058 steps, step: 0.10525E-02 mylbfgs> Energy and RMS force= -1034.174105 0.1956565972E-02 after 1059 steps, step: 0.18173E-02 mylbfgs> Energy and RMS force= -1034.174099 0.6442194254E-02 after 1060 steps, step: 0.34596E-02 mylbfgs> Energy and RMS force= -1034.174110 0.1059753013E-02 after 1061 steps, step: 0.17459E-02 mylbfgs> Energy and RMS force= -1034.174111 0.8916299330E-03 after 1062 steps, step: 0.28407E-03 mylbfgs> Energy and RMS force= -1034.174113 0.1437426738E-02 after 1063 steps, step: 0.84168E-03 mylbfgs> Energy and RMS force= -1034.174116 0.2360471374E-02 after 1064 steps, step: 0.99483E-03 mylbfgs> Energy and RMS force= -1034.174118 0.1416175891E-02 after 1065 steps, step: 0.92273E-03 mylbfgs> Energy and RMS force= -1034.174122 0.1160409860E-02 after 1066 steps, step: 0.19320E-02 mylbfgs> Energy and RMS force= -1034.174123 0.1712327330E-02 after 1067 steps, step: 0.98920E-03 mylbfgs> Energy and RMS force= -1034.174126 0.1462231050E-02 after 1068 steps, step: 0.12917E-02 mylbfgs> Energy and RMS force= -1034.174130 0.1855864285E-02 after 1069 steps, step: 0.13008E-02 mylbfgs> Energy and RMS force= -1034.174132 0.2772548764E-02 after 1070 steps, step: 0.13089E-02 mylbfgs> Energy and RMS force= -1034.174135 0.1058275219E-02 after 1071 steps, step: 0.51432E-03 mylbfgs> Energy and RMS force= -1034.174136 0.1039863671E-02 after 1072 steps, step: 0.34980E-03 mylbfgs> Energy and RMS force= -1034.174138 0.1377501922E-02 after 1073 steps, step: 0.80847E-03 mylbfgs> Energy and RMS force= -1034.174142 0.2281886759E-02 after 1074 steps, step: 0.17676E-02 mylbfgs> Energy and RMS force= -1034.174145 0.1792151955E-02 after 1075 steps, step: 0.26970E-02 mylbfgs> Energy and RMS force= -1034.174147 0.1053859003E-02 after 1076 steps, step: 0.63836E-03 mylbfgs> Energy and RMS force= -1034.174150 0.1323825581E-02 after 1077 steps, step: 0.10592E-02 mylbfgs> Energy and RMS force= -1034.174153 0.1553330278E-02 after 1078 steps, step: 0.66884E-03 mylbfgs> Energy and RMS force= -1034.174155 0.3410576688E-02 after 1079 steps, step: 0.20398E-02 mylbfgs> Energy and RMS force= -1034.174159 0.1387397928E-02 after 1080 steps, step: 0.85565E-03 mylbfgs> Energy and RMS force= -1034.174160 0.1095429199E-02 after 1081 steps, step: 0.37061E-03 mylbfgs> Energy and RMS force= -1034.174162 0.1230983456E-02 after 1082 steps, step: 0.95380E-03 mylbfgs> Energy and RMS force= -1034.174163 0.2924656751E-02 after 1083 steps, step: 0.18714E-02 mylbfgs> Energy and RMS force= -1034.174166 0.1239806426E-02 after 1084 steps, step: 0.57623E-03 mylbfgs> Energy and RMS force= -1034.174168 0.9731725168E-03 after 1085 steps, step: 0.72937E-03 mylbfgs> Energy and RMS force= -1034.174169 0.1180620541E-02 after 1086 steps, step: 0.74747E-03 mylbfgs> Energy and RMS force= -1034.174171 0.1214550757E-02 after 1087 steps, step: 0.88605E-03 mylbfgs> Energy and RMS force= -1034.174168 0.5390360346E-02 after 1088 steps, step: 0.18488E-02 mylbfgs> Energy and RMS force= -1034.174174 0.9854395938E-03 after 1089 steps, step: 0.77913E-03 mylbfgs> Energy and RMS force= -1034.174175 0.7963335478E-03 after 1090 steps, step: 0.16588E-03 mylbfgs> Energy and RMS force= -1034.174177 0.1191347162E-02 after 1091 steps, step: 0.57084E-03 mylbfgs> Energy and RMS force= -1034.174180 0.1537755427E-02 after 1092 steps, step: 0.99021E-03 mylbfgs> Energy and RMS force= -1034.174181 0.2801826721E-02 after 1093 steps, step: 0.27799E-02 mylbfgs> Energy and RMS force= -1034.174183 0.9224070037E-03 after 1094 steps, step: 0.37512E-03 mylbfgs> Energy and RMS force= -1034.174184 0.9679613407E-03 after 1095 steps, step: 0.29033E-03 mylbfgs> Energy and RMS force= -1034.174186 0.1246755082E-02 after 1096 steps, step: 0.68054E-03 mylbfgs> Energy and RMS force= -1034.174188 0.2630745475E-02 after 1097 steps, step: 0.12805E-02 mylbfgs> Energy and RMS force= -1034.174190 0.1250096871E-02 after 1098 steps, step: 0.79816E-03 mylbfgs> Energy and RMS force= -1034.174192 0.9133322656E-03 after 1099 steps, step: 0.51420E-03 mylbfgs> Energy and RMS force= -1034.174193 0.1127313199E-02 after 1100 steps, step: 0.53806E-03 mylbfgs> Energy and RMS force= -1034.174195 0.2027292126E-02 after 1101 steps, step: 0.87302E-03 mylbfgs> Energy and RMS force= -1034.174196 0.1151595729E-02 after 1102 steps, step: 0.57435E-03 mylbfgs> Energy and RMS force= -1034.174198 0.8735823191E-03 after 1103 steps, step: 0.87949E-03 mylbfgs> Energy and RMS force= -1034.174199 0.9762602663E-03 after 1104 steps, step: 0.64902E-03 mylbfgs> Energy and RMS force= -1034.174200 0.1932007727E-02 after 1105 steps, step: 0.94959E-03 mylbfgs> Energy and RMS force= -1034.174202 0.9681686289E-03 after 1106 steps, step: 0.54129E-03 mylbfgs> Energy and RMS force= -1034.174203 0.8103869779E-03 after 1107 steps, step: 0.29473E-03 mylbfgs> Energy and RMS force= -1034.174204 0.1177301801E-02 after 1108 steps, step: 0.51092E-03 mylbfgs> Energy and RMS force= -1034.174205 0.1761239707E-02 after 1109 steps, step: 0.60429E-03 mylbfgs> Energy and RMS force= -1034.174207 0.1182551516E-02 after 1110 steps, step: 0.41734E-03 mylbfgs> Energy and RMS force= -1034.174209 0.9668918676E-03 after 1111 steps, step: 0.13316E-02 mylbfgs> Energy and RMS force= -1034.174210 0.1175062048E-02 after 1112 steps, step: 0.63609E-03 mylbfgs> Energy and RMS force= -1034.174212 0.1180302761E-02 after 1113 steps, step: 0.12762E-02 mylbfgs> Energy and RMS force= -1034.174213 0.2488526544E-02 after 1114 steps, step: 0.87740E-03 mylbfgs> Energy and RMS force= -1034.174214 0.9806375518E-03 after 1115 steps, step: 0.28281E-03 mylbfgs> Energy and RMS force= -1034.174215 0.7875528393E-03 after 1116 steps, step: 0.35710E-03 mylbfgs> Energy and RMS force= -1034.174216 0.9970354039E-03 after 1117 steps, step: 0.40439E-03 mylbfgs> Energy and RMS force= -1034.174218 0.1069626995E-02 after 1118 steps, step: 0.80839E-03 mylbfgs> Energy and RMS force= -1034.174215 0.4693581947E-02 after 1119 steps, step: 0.15984E-02 mylbfgs> Energy and RMS force= -1034.174220 0.8505574939E-03 after 1120 steps, step: 0.41250E-03 mylbfgs> Energy and RMS force= -1034.174220 0.6190466876E-03 after 1121 steps, step: 0.29101E-03 mylbfgs> Energy and RMS force= -1034.174221 0.8293462089E-03 after 1122 steps, step: 0.87308E-03 mylbfgs> Energy and RMS force= -1034.174222 0.9781863797E-03 after 1123 steps, step: 0.62066E-03 mylbfgs> Energy and RMS force= -1034.174221 0.3863932715E-02 after 1124 steps, step: 0.17421E-02 mylbfgs> Energy and RMS force= -1034.174225 0.7790754377E-03 after 1125 steps, step: 0.65891E-03 mylbfgs> Energy and RMS force= -1034.174225 0.6232049465E-03 after 1126 steps, step: 0.23925E-03 mylbfgs> Energy and RMS force= -1034.174226 0.8527910311E-03 after 1127 steps, step: 0.51630E-03 mylbfgs> Energy and RMS force= -1034.174227 0.1405146156E-02 after 1128 steps, step: 0.82454E-03 mylbfgs> Energy and RMS force= -1034.174229 0.1030252656E-02 after 1129 steps, step: 0.14549E-02 mylbfgs> Energy and RMS force= -1034.174230 0.7720489129E-03 after 1130 steps, step: 0.12729E-02 mylbfgs> Energy and RMS force= -1034.174231 0.1380299393E-02 after 1131 steps, step: 0.17194E-02 mylbfgs> Energy and RMS force= -1034.174232 0.9151718967E-03 after 1132 steps, step: 0.27361E-03 mylbfgs> Energy and RMS force= -1034.174233 0.8184918977E-03 after 1133 steps, step: 0.25152E-03 mylbfgs> Energy and RMS force= -1034.174234 0.1114532881E-02 after 1134 steps, step: 0.69905E-03 mylbfgs> Energy and RMS force= -1034.174235 0.1779228516E-02 after 1135 steps, step: 0.77262E-03 mylbfgs> Energy and RMS force= -1034.174236 0.9750762610E-03 after 1136 steps, step: 0.19602E-03 mylbfgs> Energy and RMS force= -1034.174237 0.7924278091E-03 after 1137 steps, step: 0.70163E-03 mylbfgs> Energy and RMS force= -1034.174238 0.9452481635E-03 after 1138 steps, step: 0.69626E-03 mylbfgs> Energy and RMS force= -1034.174240 0.1153463766E-02 after 1139 steps, step: 0.91866E-03 mylbfgs> Energy and RMS force= -1034.174239 0.3253497145E-02 after 1140 steps, step: 0.20562E-02 mylbfgs> Energy and RMS force= -1034.174242 0.7205309261E-03 after 1141 steps, step: 0.68913E-03 mylbfgs> Energy and RMS force= -1034.174242 0.6608004929E-03 after 1142 steps, step: 0.26257E-03 mylbfgs> Energy and RMS force= -1034.174243 0.8635057364E-03 after 1143 steps, step: 0.41459E-03 mylbfgs> Energy and RMS force= -1034.174245 0.1812883689E-02 after 1144 steps, step: 0.81439E-03 mylbfgs> Energy and RMS force= -1034.174246 0.9921571280E-03 after 1145 steps, step: 0.91091E-03 mylbfgs> Energy and RMS force= -1034.174247 0.8104514229E-03 after 1146 steps, step: 0.86650E-03 mylbfgs> Energy and RMS force= -1034.174249 0.1314500199E-02 after 1147 steps, step: 0.99748E-03 mylbfgs> Energy and RMS force= -1034.174250 0.1214410107E-02 after 1148 steps, step: 0.76896E-03 mylbfgs> Energy and RMS force= -1034.174251 0.9503008046E-03 after 1149 steps, step: 0.45569E-03 mylbfgs> Energy and RMS force= -1034.174253 0.1549933558E-02 after 1150 steps, step: 0.10875E-02 mylbfgs> Energy and RMS force= -1034.174254 0.1404152272E-02 after 1151 steps, step: 0.55581E-03 mylbfgs> Energy and RMS force= -1034.174254 0.8859157023E-03 after 1152 steps, step: 0.24771E-03 mylbfgs> Energy and RMS force= -1034.174256 0.7386447398E-03 after 1153 steps, step: 0.79228E-03 mylbfgs> Energy and RMS force= -1034.174256 0.8941430626E-03 after 1154 steps, step: 0.58779E-03 mylbfgs> Energy and RMS force= -1034.174258 0.2284833631E-02 after 1155 steps, step: 0.15119E-02 mylbfgs> Energy and RMS force= -1034.174259 0.9564055594E-03 after 1156 steps, step: 0.68504E-03 mylbfgs> Energy and RMS force= -1034.174261 0.8818112150E-03 after 1157 steps, step: 0.45825E-03 mylbfgs> Energy and RMS force= -1034.174262 0.1250709658E-02 after 1158 steps, step: 0.74132E-03 mylbfgs> Energy and RMS force= -1034.174264 0.2630759305E-02 after 1159 steps, step: 0.14930E-02 mylbfgs> Energy and RMS force= -1034.174266 0.1357625061E-02 after 1160 steps, step: 0.71346E-03 mylbfgs> Energy and RMS force= -1034.174268 0.1009032829E-02 after 1161 steps, step: 0.12113E-02 mylbfgs> Energy and RMS force= -1034.174270 0.1166842017E-02 after 1162 steps, step: 0.12045E-02 mylbfgs> Energy and RMS force= -1034.174272 0.1557430535E-02 after 1163 steps, step: 0.19311E-02 mylbfgs> Energy and RMS force= -1034.174273 0.2964990321E-02 after 1164 steps, step: 0.33637E-02 mylbfgs> Energy and RMS force= -1034.174276 0.9921208713E-03 after 1165 steps, step: 0.82246E-03 mylbfgs> Energy and RMS force= -1034.174277 0.9576330287E-03 after 1166 steps, step: 0.38244E-03 mylbfgs> Energy and RMS force= -1034.174279 0.1323173558E-02 after 1167 steps, step: 0.38923E-03 mylbfgs> Energy and RMS force= -1034.174281 0.2822312200E-02 after 1168 steps, step: 0.14382E-02 mylbfgs> Energy and RMS force= -1034.174284 0.1281115604E-02 after 1169 steps, step: 0.11621E-02 mylbfgs> Energy and RMS force= -1034.174285 0.1036348577E-02 after 1170 steps, step: 0.15296E-02 mylbfgs> Energy and RMS force= -1034.174287 0.1198155679E-02 after 1171 steps, step: 0.14728E-02 mylbfgs> Energy and RMS force= -1034.174290 0.1875513653E-02 after 1172 steps, step: 0.19926E-02 mylbfgs> Energy and RMS force= -1034.174292 0.1816232293E-02 after 1173 steps, step: 0.22059E-02 mylbfgs> Energy and RMS force= -1034.174293 0.9180616750E-03 after 1174 steps, step: 0.67644E-03 mylbfgs> Energy and RMS force= -1034.174295 0.9836652979E-03 after 1175 steps, step: 0.71684E-03 mylbfgs> Energy and RMS force= -1034.174296 0.1159077836E-02 after 1176 steps, step: 0.35476E-03 mylbfgs> Energy and RMS force= -1034.174298 0.2316247774E-02 after 1177 steps, step: 0.17639E-02 mylbfgs> Energy and RMS force= -1034.174300 0.1022361244E-02 after 1178 steps, step: 0.12778E-02 mylbfgs> Energy and RMS force= -1034.174301 0.1045168125E-02 after 1179 steps, step: 0.10606E-02 mylbfgs> Energy and RMS force= -1034.174303 0.1405337324E-02 after 1180 steps, step: 0.16960E-02 mylbfgs> Energy and RMS force= -1034.174305 0.3032104162E-02 after 1181 steps, step: 0.22148E-02 mylbfgs> Energy and RMS force= -1034.174307 0.1418582671E-02 after 1182 steps, step: 0.49894E-03 mylbfgs> Energy and RMS force= -1034.174309 0.1062115515E-02 after 1183 steps, step: 0.63899E-03 mylbfgs> Energy and RMS force= -1034.174311 0.1277417319E-02 after 1184 steps, step: 0.65421E-03 mylbfgs> Energy and RMS force= -1034.174314 0.1615148666E-02 after 1185 steps, step: 0.12548E-02 mylbfgs> Energy and RMS force= -1034.174315 0.2803241558E-02 after 1186 steps, step: 0.27492E-02 mylbfgs> Energy and RMS force= -1034.174318 0.1083690684E-02 after 1187 steps, step: 0.74497E-03 mylbfgs> Energy and RMS force= -1034.174319 0.1095672453E-02 after 1188 steps, step: 0.96223E-03 mylbfgs> Energy and RMS force= -1034.174321 0.1405261931E-02 after 1189 steps, step: 0.12847E-02 mylbfgs> Energy and RMS force= -1034.174323 0.3114358479E-02 after 1190 steps, step: 0.22569E-02 mylbfgs> Energy and RMS force= -1034.174326 0.1275769854E-02 after 1191 steps, step: 0.86254E-03 mylbfgs> Energy and RMS force= -1034.174327 0.9774593259E-03 after 1192 steps, step: 0.59187E-03 mylbfgs> Energy and RMS force= -1034.174329 0.1150298512E-02 after 1193 steps, step: 0.68011E-03 mylbfgs> Energy and RMS force= -1034.174331 0.1242041446E-02 after 1194 steps, step: 0.11795E-02 mylbfgs> Energy and RMS force= -1034.174330 0.4565526803E-02 after 1195 steps, step: 0.25637E-02 mylbfgs> Energy and RMS force= -1034.174335 0.1086124908E-02 after 1196 steps, step: 0.61525E-03 mylbfgs> Energy and RMS force= -1034.174336 0.8044043377E-03 after 1197 steps, step: 0.27376E-03 mylbfgs> Energy and RMS force= -1034.174337 0.1139858841E-02 after 1198 steps, step: 0.11210E-02 mylbfgs> Energy and RMS force= -1034.174340 0.1602238477E-02 after 1199 steps, step: 0.12926E-02 mylbfgs> Energy and RMS force= -1034.174342 0.2106457128E-02 after 1200 steps, step: 0.30287E-02 mylbfgs> Energy and RMS force= -1034.174345 0.1194789520E-02 after 1201 steps, step: 0.71080E-03 mylbfgs> Energy and RMS force= -1034.174347 0.1367240177E-02 after 1202 steps, step: 0.85424E-03 mylbfgs> Energy and RMS force= -1034.174349 0.1727082082E-02 after 1203 steps, step: 0.10031E-02 mylbfgs> Energy and RMS force= -1034.174352 0.1842819931E-02 after 1204 steps, step: 0.22032E-02 mylbfgs> Energy and RMS force= -1034.174354 0.1085708353E-02 after 1205 steps, step: 0.10416E-02 mylbfgs> Energy and RMS force= -1034.174357 0.1223944250E-02 after 1206 steps, step: 0.18337E-02 mylbfgs> Energy and RMS force= -1034.174358 0.1531935684E-02 after 1207 steps, step: 0.10263E-02 mylbfgs> Energy and RMS force= -1034.174361 0.1222371219E-02 after 1208 steps, step: 0.18260E-02 mylbfgs> Energy and RMS force= -1034.174363 0.1285666683E-02 after 1209 steps, step: 0.16284E-02 mylbfgs> Energy and RMS force= -1034.174365 0.1274316726E-02 after 1210 steps, step: 0.86364E-03 mylbfgs> Energy and RMS force= -1034.174366 0.1284155032E-02 after 1211 steps, step: 0.69755E-03 mylbfgs> Energy and RMS force= -1034.174369 0.1489596672E-02 after 1212 steps, step: 0.19924E-02 mylbfgs> Energy and RMS force= -1034.174371 0.1269548589E-02 after 1213 steps, step: 0.15341E-02 mylbfgs> Energy and RMS force= -1034.174372 0.1296115790E-02 after 1214 steps, step: 0.92379E-03 mylbfgs> Energy and RMS force= -1034.174375 0.2315019606E-02 after 1215 steps, step: 0.26098E-02 mylbfgs> Energy and RMS force= -1034.174377 0.1578111910E-02 after 1216 steps, step: 0.18525E-02 mylbfgs> Energy and RMS force= -1034.174379 0.1228027789E-02 after 1217 steps, step: 0.54207E-03 mylbfgs> Energy and RMS force= -1034.174382 0.1353999866E-02 after 1218 steps, step: 0.11548E-02 mylbfgs> Energy and RMS force= -1034.174384 0.1952802645E-02 after 1219 steps, step: 0.16369E-02 mylbfgs> Energy and RMS force= -1034.174386 0.1336940232E-02 after 1220 steps, step: 0.12193E-02 mylbfgs> Energy and RMS force= -1034.174388 0.1161063839E-02 after 1221 steps, step: 0.18554E-02 mylbfgs> Energy and RMS force= -1034.174390 0.1485845702E-02 after 1222 steps, step: 0.12842E-02 mylbfgs> Energy and RMS force= -1034.174392 0.1349286239E-02 after 1223 steps, step: 0.10597E-02 mylbfgs> Energy and RMS force= -1034.174394 0.2711807040E-02 after 1224 steps, step: 0.20910E-02 mylbfgs> Energy and RMS force= -1034.174397 0.1252499978E-02 after 1225 steps, step: 0.12279E-02 mylbfgs> Energy and RMS force= -1034.174398 0.1226664252E-02 after 1226 steps, step: 0.41305E-03 mylbfgs> Energy and RMS force= -1034.174401 0.1482007381E-02 after 1227 steps, step: 0.12744E-02 mylbfgs> Energy and RMS force= -1034.174401 0.4093330077E-02 after 1228 steps, step: 0.30289E-02 mylbfgs> Energy and RMS force= -1034.174404 0.1291523148E-02 after 1229 steps, step: 0.93297E-03 mylbfgs> Energy and RMS force= -1034.174406 0.8632957221E-03 after 1230 steps, step: 0.66027E-03 mylbfgs> Energy and RMS force= -1034.174407 0.1189193638E-02 after 1231 steps, step: 0.14424E-02 mylbfgs> Energy and RMS force= -1034.174409 0.1365885094E-02 after 1232 steps, step: 0.15538E-02 mylbfgs> Energy and RMS force= -1034.174408 0.4981769938E-02 after 1233 steps, step: 0.34982E-02 mylbfgs> Energy and RMS force= -1034.174414 0.1201110782E-02 after 1234 steps, step: 0.63854E-03 mylbfgs> Energy and RMS force= -1034.174415 0.8231652741E-03 after 1235 steps, step: 0.31525E-03 mylbfgs> Energy and RMS force= -1034.174417 0.1101822943E-02 after 1236 steps, step: 0.54825E-03 mylbfgs> Energy and RMS force= -1034.174419 0.1262741832E-02 after 1237 steps, step: 0.99361E-03 mylbfgs> Energy and RMS force= -1034.174417 0.5252190863E-02 after 1238 steps, step: 0.31817E-02 mylbfgs> Energy and RMS force= -1034.174423 0.1059269439E-02 after 1239 steps, step: 0.53924E-03 mylbfgs> Energy and RMS force= -1034.174424 0.8028917182E-03 after 1240 steps, step: 0.52654E-03 mylbfgs> Energy and RMS force= -1034.174426 0.9899367645E-03 after 1241 steps, step: 0.14203E-02 mylbfgs> Energy and RMS force= -1034.174427 0.1822770828E-02 after 1242 steps, step: 0.13270E-02 mylbfgs> Energy and RMS force= -1034.174429 0.1036644041E-02 after 1243 steps, step: 0.12656E-02 mylbfgs> Energy and RMS force= -1034.174431 0.8489898402E-03 after 1244 steps, step: 0.78011E-03 mylbfgs> Energy and RMS force= -1034.174432 0.1249746338E-02 after 1245 steps, step: 0.10004E-02 mylbfgs> Energy and RMS force= -1034.174434 0.2061655378E-02 after 1246 steps, step: 0.15991E-02 mylbfgs> Energy and RMS force= -1034.174436 0.1019178665E-02 after 1247 steps, step: 0.37339E-03 mylbfgs> Energy and RMS force= -1034.174437 0.9594288960E-03 after 1248 steps, step: 0.69419E-03 mylbfgs> Energy and RMS force= -1034.174438 0.1157910094E-02 after 1249 steps, step: 0.85433E-03 mylbfgs> Energy and RMS force= -1034.174440 0.2590104922E-02 after 1250 steps, step: 0.20579E-02 mylbfgs> Energy and RMS force= -1034.174443 0.1225710115E-02 after 1251 steps, step: 0.13380E-02 mylbfgs> Energy and RMS force= -1034.174444 0.1017597924E-02 after 1252 steps, step: 0.58827E-03 mylbfgs> Energy and RMS force= -1034.174446 0.1253950675E-02 after 1253 steps, step: 0.99349E-03 mylbfgs> Energy and RMS force= -1034.174448 0.2241847133E-02 after 1254 steps, step: 0.15314E-02 mylbfgs> Energy and RMS force= -1034.174450 0.1293846919E-02 after 1255 steps, step: 0.88037E-03 mylbfgs> Energy and RMS force= -1034.174452 0.9882928815E-03 after 1256 steps, step: 0.12508E-02 mylbfgs> Energy and RMS force= -1034.174454 0.1149101716E-02 after 1257 steps, step: 0.10829E-02 mylbfgs> Energy and RMS force= -1034.174455 0.2466884968E-02 after 1258 steps, step: 0.22407E-02 mylbfgs> Energy and RMS force= -1034.174457 0.1092938639E-02 after 1259 steps, step: 0.64837E-03 mylbfgs> Energy and RMS force= -1034.174459 0.9649323197E-03 after 1260 steps, step: 0.40914E-03 mylbfgs> Energy and RMS force= -1034.174461 0.1154147867E-02 after 1261 steps, step: 0.77123E-03 mylbfgs> Energy and RMS force= -1034.174463 0.1692206982E-02 after 1262 steps, step: 0.14952E-02 mylbfgs> Energy and RMS force= -1034.174465 0.1444709867E-02 after 1263 steps, step: 0.22182E-02 mylbfgs> Energy and RMS force= -1034.174467 0.9780109199E-03 after 1264 steps, step: 0.55658E-03 mylbfgs> Energy and RMS force= -1034.174469 0.1327101368E-02 after 1265 steps, step: 0.12786E-02 mylbfgs> Energy and RMS force= -1034.174471 0.1738156023E-02 after 1266 steps, step: 0.13821E-02 mylbfgs> Energy and RMS force= -1034.174474 0.1275336779E-02 after 1267 steps, step: 0.22269E-02 mylbfgs> Energy and RMS force= -1034.174477 0.2017971901E-02 after 1268 steps, step: 0.27475E-02 mylbfgs> Energy and RMS force= -1034.174479 0.1235588648E-02 after 1269 steps, step: 0.13157E-02 mylbfgs> Energy and RMS force= -1034.174481 0.1172815853E-02 after 1270 steps, step: 0.49757E-03 mylbfgs> Energy and RMS force= -1034.174483 0.1908274882E-02 after 1271 steps, step: 0.14582E-02 mylbfgs> Energy and RMS force= -1034.174485 0.1450480552E-02 after 1272 steps, step: 0.14663E-02 mylbfgs> Energy and RMS force= -1034.174486 0.9628859028E-03 after 1273 steps, step: 0.35325E-03 mylbfgs> Energy and RMS force= -1034.174488 0.9808851489E-03 after 1274 steps, step: 0.13734E-02 mylbfgs> Energy and RMS force= -1034.174490 0.1547541338E-02 after 1275 steps, step: 0.13981E-02 mylbfgs> Energy and RMS force= -1034.174492 0.1203845973E-02 after 1276 steps, step: 0.17978E-02 mylbfgs> Energy and RMS force= -1034.174494 0.1355499999E-02 after 1277 steps, step: 0.20381E-02 mylbfgs> Energy and RMS force= -1034.174496 0.1420353578E-02 after 1278 steps, step: 0.17544E-02 mylbfgs> Energy and RMS force= -1034.174498 0.1054930615E-02 after 1279 steps, step: 0.24595E-03 mylbfgs> Energy and RMS force= -1034.174500 0.1020889651E-02 after 1280 steps, step: 0.55152E-03 mylbfgs> Energy and RMS force= -1034.174501 0.1434331146E-02 after 1281 steps, step: 0.12211E-02 mylbfgs> Energy and RMS force= -1034.174503 0.1026564735E-02 after 1282 steps, step: 0.16543E-02 mylbfgs> Energy and RMS force= -1034.174505 0.1358880023E-02 after 1283 steps, step: 0.17477E-02 mylbfgs> Energy and RMS force= -1034.174506 0.1116296259E-02 after 1284 steps, step: 0.12306E-02 mylbfgs> Energy and RMS force= -1034.174508 0.1084400893E-02 after 1285 steps, step: 0.63609E-03 mylbfgs> Energy and RMS force= -1034.174510 0.1991783483E-02 after 1286 steps, step: 0.15223E-02 mylbfgs> Energy and RMS force= -1034.174513 0.1303639031E-02 after 1287 steps, step: 0.11206E-02 mylbfgs> Energy and RMS force= -1034.174514 0.1227394743E-02 after 1288 steps, step: 0.88296E-03 mylbfgs> Energy and RMS force= -1034.174517 0.1629108806E-02 after 1289 steps, step: 0.25218E-02 mylbfgs> Energy and RMS force= -1034.174519 0.2526206023E-02 after 1290 steps, step: 0.26022E-02 mylbfgs> Energy and RMS force= -1034.174521 0.1185169984E-02 after 1291 steps, step: 0.27210E-03 mylbfgs> Energy and RMS force= -1034.174522 0.8975028030E-03 after 1292 steps, step: 0.68528E-03 mylbfgs> Energy and RMS force= -1034.174524 0.1066732738E-02 after 1293 steps, step: 0.79717E-03 mylbfgs> Energy and RMS force= -1034.174526 0.1193787078E-02 after 1294 steps, step: 0.16347E-02 mylbfgs> Energy and RMS force= -1034.174522 0.5143748139E-02 after 1295 steps, step: 0.37329E-02 mylbfgs> Energy and RMS force= -1034.174529 0.8725953895E-03 after 1296 steps, step: 0.13244E-02 mylbfgs> Energy and RMS force= -1034.174530 0.7260531639E-03 after 1297 steps, step: 0.30695E-03 mylbfgs> Energy and RMS force= -1034.174532 0.9936950876E-03 after 1298 steps, step: 0.12689E-02 mylbfgs> Energy and RMS force= -1034.174534 0.1358941913E-02 after 1299 steps, step: 0.14889E-02 mylbfgs> Energy and RMS force= -1034.174535 0.2318099882E-02 after 1300 steps, step: 0.34446E-02 mylbfgs> Energy and RMS force= -1034.174538 0.9223434635E-03 after 1301 steps, step: 0.47521E-03 mylbfgs> Energy and RMS force= -1034.174539 0.1048779889E-02 after 1302 steps, step: 0.43896E-03 mylbfgs> Energy and RMS force= -1034.174541 0.1323568826E-02 after 1303 steps, step: 0.92654E-03 mylbfgs> Energy and RMS force= -1034.174543 0.3239974423E-02 after 1304 steps, step: 0.25439E-02 mylbfgs> Energy and RMS force= -1034.174546 0.1286597710E-02 after 1305 steps, step: 0.12881E-02 mylbfgs> Energy and RMS force= -1034.174548 0.9651273325E-03 after 1306 steps, step: 0.10426E-02 mylbfgs> Energy and RMS force= -1034.174550 0.1181070123E-02 after 1307 steps, step: 0.14828E-02 mylbfgs> Energy and RMS force= -1034.174552 0.1381579063E-02 after 1308 steps, step: 0.17651E-02 mylbfgs> Energy and RMS force= -1034.174552 0.4248000476E-02 after 1309 steps, step: 0.44058E-02 mylbfgs> Energy and RMS force= -1034.174557 0.1109198023E-02 after 1310 steps, step: 0.93298E-03 mylbfgs> Energy and RMS force= -1034.174559 0.9370784677E-03 after 1311 steps, step: 0.28426E-03 mylbfgs> Energy and RMS force= -1034.174561 0.1286799302E-02 after 1312 steps, step: 0.90625E-03 mylbfgs> Energy and RMS force= -1034.174564 0.1853893677E-02 after 1313 steps, step: 0.20573E-02 mylbfgs> Energy and RMS force= -1034.174567 0.1993814885E-02 after 1314 steps, step: 0.43169E-02 mylbfgs> Energy and RMS force= -1034.174570 0.1148061627E-02 after 1315 steps, step: 0.14302E-02 mylbfgs> Energy and RMS force= -1034.174573 0.1326961175E-02 after 1316 steps, step: 0.19527E-02 mylbfgs> Energy and RMS force= -1034.174575 0.1612177058E-02 after 1317 steps, step: 0.13564E-02 mylbfgs> Energy and RMS force= -1034.174578 0.1246353923E-02 after 1318 steps, step: 0.20532E-02 mylbfgs> Energy and RMS force= -1034.174580 0.1211763985E-02 after 1319 steps, step: 0.11862E-02 mylbfgs> Energy and RMS force= -1034.174582 0.1219484782E-02 after 1320 steps, step: 0.11540E-02 mylbfgs> Energy and RMS force= -1034.174584 0.1267252924E-02 after 1321 steps, step: 0.10356E-02 mylbfgs> Energy and RMS force= -1034.174585 0.2098681788E-02 after 1322 steps, step: 0.22592E-02 mylbfgs> Energy and RMS force= -1034.174588 0.9975650383E-03 after 1323 steps, step: 0.11189E-02 mylbfgs> Energy and RMS force= -1034.174589 0.1062675076E-02 after 1324 steps, step: 0.66649E-03 mylbfgs> Energy and RMS force= -1034.174591 0.1255772603E-02 after 1325 steps, step: 0.13857E-02 mylbfgs> Energy and RMS force= -1034.174592 0.2956710886E-02 after 1326 steps, step: 0.24989E-02 mylbfgs> Energy and RMS force= -1034.174595 0.1096921619E-02 after 1327 steps, step: 0.60609E-03 mylbfgs> Energy and RMS force= -1034.174596 0.7888305899E-03 after 1328 steps, step: 0.57300E-03 mylbfgs> Energy and RMS force= -1034.174598 0.1071686257E-02 after 1329 steps, step: 0.99689E-03 mylbfgs> Energy and RMS force= -1034.174600 0.1453064639E-02 after 1330 steps, step: 0.16114E-02 mylbfgs> Energy and RMS force= -1034.174602 0.1931450613E-02 after 1331 steps, step: 0.29993E-02 mylbfgs> Energy and RMS force= -1034.174604 0.9329178907E-03 after 1332 steps, step: 0.62880E-03 mylbfgs> Energy and RMS force= -1034.174605 0.1073052812E-02 after 1333 steps, step: 0.74079E-03 mylbfgs> Energy and RMS force= -1034.174607 0.1204212568E-02 after 1334 steps, step: 0.83402E-03 mylbfgs> Energy and RMS force= -1034.174609 0.2590077483E-02 after 1335 steps, step: 0.24376E-02 mylbfgs> Energy and RMS force= -1034.174612 0.1053876501E-02 after 1336 steps, step: 0.15435E-02 mylbfgs> Energy and RMS force= -1034.174614 0.9349087852E-03 after 1337 steps, step: 0.10118E-02 mylbfgs> Energy and RMS force= -1034.174616 0.1259680072E-02 after 1338 steps, step: 0.18552E-02 mylbfgs> Energy and RMS force= -1034.174619 0.1804179128E-02 after 1339 steps, step: 0.23933E-02 mylbfgs> Energy and RMS force= -1034.174622 0.1318149197E-02 after 1340 steps, step: 0.30617E-02 mylbfgs> Energy and RMS force= -1034.174624 0.1007599043E-02 after 1341 steps, step: 0.11840E-02 mylbfgs> Energy and RMS force= -1034.174627 0.1643710932E-02 after 1342 steps, step: 0.16337E-02 mylbfgs> Energy and RMS force= -1034.174629 0.1595020335E-02 after 1343 steps, step: 0.10758E-02 mylbfgs> Energy and RMS force= -1034.174631 0.1289357189E-02 after 1344 steps, step: 0.10357E-02 mylbfgs> Energy and RMS force= -1034.174635 0.1836111900E-02 after 1345 steps, step: 0.35180E-02 mylbfgs> Energy and RMS force= -1034.174636 0.1648516272E-02 after 1346 steps, step: 0.18345E-02 mylbfgs> Energy and RMS force= -1034.174637 0.1097439500E-02 after 1347 steps, step: 0.41516E-03 mylbfgs> Energy and RMS force= -1034.174640 0.8853409711E-03 after 1348 steps, step: 0.15053E-02 mylbfgs> Energy and RMS force= -1034.174641 0.1036480466E-02 after 1349 steps, step: 0.11871E-02 mylbfgs> Energy and RMS force= -1034.174642 0.3096693476E-02 after 1350 steps, step: 0.29620E-02 mylbfgs> Energy and RMS force= -1034.174645 0.9311628853E-03 after 1351 steps, step: 0.10251E-02 mylbfgs> Energy and RMS force= -1034.174646 0.7469276037E-03 after 1352 steps, step: 0.34471E-03 mylbfgs> Energy and RMS force= -1034.174648 0.1027104627E-02 after 1353 steps, step: 0.91548E-03 mylbfgs> Energy and RMS force= -1034.174650 0.1215983129E-02 after 1354 steps, step: 0.15203E-02 mylbfgs> Energy and RMS force= -1034.174651 0.2852239742E-02 after 1355 steps, step: 0.35750E-02 mylbfgs> Energy and RMS force= -1034.174654 0.8358160149E-03 after 1356 steps, step: 0.40995E-03 mylbfgs> Energy and RMS force= -1034.174655 0.8003760858E-03 after 1357 steps, step: 0.36494E-03 mylbfgs> Energy and RMS force= -1034.174657 0.1119249268E-02 after 1358 steps, step: 0.10208E-02 mylbfgs> Energy and RMS force= -1034.174658 0.2185044380E-02 after 1359 steps, step: 0.20619E-02 mylbfgs> Energy and RMS force= -1034.174661 0.1059422789E-02 after 1360 steps, step: 0.12062E-02 mylbfgs> Energy and RMS force= -1034.174662 0.7718379275E-03 after 1361 steps, step: 0.10608E-02 mylbfgs> Energy and RMS force= -1034.174663 0.9231874594E-03 after 1362 steps, step: 0.10224E-02 mylbfgs> Energy and RMS force= -1034.174665 0.1434029533E-02 after 1363 steps, step: 0.15194E-02 mylbfgs> Energy and RMS force= -1034.174666 0.1070416429E-02 after 1364 steps, step: 0.15124E-02 mylbfgs> Energy and RMS force= -1034.174668 0.8258797103E-03 after 1365 steps, step: 0.63405E-03 mylbfgs> Energy and RMS force= -1034.174670 0.1260430303E-02 after 1366 steps, step: 0.97773E-03 mylbfgs> Energy and RMS force= -1034.174671 0.1281187317E-02 after 1367 steps, step: 0.90562E-03 mylbfgs> Energy and RMS force= -1034.174673 0.1142441879E-02 after 1368 steps, step: 0.10919E-02 mylbfgs> Energy and RMS force= -1034.174675 0.2072680973E-02 after 1369 steps, step: 0.29514E-02 mylbfgs> Energy and RMS force= -1034.174677 0.1023918512E-02 after 1370 steps, step: 0.89851E-03 mylbfgs> Energy and RMS force= -1034.174678 0.8823305285E-03 after 1371 steps, step: 0.16010E-03 mylbfgs> Energy and RMS force= -1034.174680 0.1110538318E-02 after 1372 steps, step: 0.12210E-02 mylbfgs> Energy and RMS force= -1034.174680 0.2300531288E-02 after 1373 steps, step: 0.18167E-02 mylbfgs> Energy and RMS force= -1034.174682 0.9818358410E-03 after 1374 steps, step: 0.25936E-03 mylbfgs> Energy and RMS force= -1034.174683 0.6804691369E-03 after 1375 steps, step: 0.60628E-03 mylbfgs> Energy and RMS force= -1034.174684 0.9651786728E-03 after 1376 steps, step: 0.11912E-02 mylbfgs> Energy and RMS force= -1034.174686 0.1042162599E-02 after 1377 steps, step: 0.14360E-02 mylbfgs> Energy and RMS force= -1034.174688 0.2494633582E-02 after 1378 steps, step: 0.31393E-02 mylbfgs> Energy and RMS force= -1034.174691 0.8518424154E-03 after 1379 steps, step: 0.14765E-02 mylbfgs> Energy and RMS force= -1034.174692 0.6547275501E-03 after 1380 steps, step: 0.45066E-03 mylbfgs> Energy and RMS force= -1034.174693 0.8792242970E-03 after 1381 steps, step: 0.64844E-03 mylbfgs> Energy and RMS force= -1034.174694 0.1966273446E-02 after 1382 steps, step: 0.11935E-02 mylbfgs> Energy and RMS force= -1034.174695 0.9125823514E-03 after 1383 steps, step: 0.60615E-03 mylbfgs> Energy and RMS force= -1034.174697 0.7349392510E-03 after 1384 steps, step: 0.12195E-02 mylbfgs> Energy and RMS force= -1034.174698 0.8568243074E-03 after 1385 steps, step: 0.11644E-02 mylbfgs> Energy and RMS force= -1034.174700 0.9991039417E-03 after 1386 steps, step: 0.18874E-02 mylbfgs> Energy and RMS force= -1034.174696 0.4716672476E-02 after 1387 steps, step: 0.38804E-02 mylbfgs> Energy and RMS force= -1034.174703 0.7603627204E-03 after 1388 steps, step: 0.12918E-02 mylbfgs> Energy and RMS force= -1034.174703 0.5953206127E-03 after 1389 steps, step: 0.26614E-03 mylbfgs> Energy and RMS force= -1034.174704 0.7247948067E-03 after 1390 steps, step: 0.68572E-03 mylbfgs> Energy and RMS force= -1034.174706 0.1397248511E-02 after 1391 steps, step: 0.12322E-02 mylbfgs> Energy and RMS force= -1034.174707 0.8441433308E-03 after 1392 steps, step: 0.14312E-02 mylbfgs> Energy and RMS force= -1034.174708 0.6790674418E-03 after 1393 steps, step: 0.14021E-02 mylbfgs> Energy and RMS force= -1034.174709 0.1222817976E-02 after 1394 steps, step: 0.16696E-02 mylbfgs> Energy and RMS force= -1034.174710 0.8980796510E-03 after 1395 steps, step: 0.74480E-03 mylbfgs> Energy and RMS force= -1034.174712 0.7643012861E-03 after 1396 steps, step: 0.32456E-03 mylbfgs> Energy and RMS force= -1034.174713 0.1138487575E-02 after 1397 steps, step: 0.56690E-03 mylbfgs> Energy and RMS force= -1034.174714 0.8881155865E-03 after 1398 steps, step: 0.46243E-03 mylbfgs> Energy and RMS force= -1034.174714 0.7622780810E-03 after 1399 steps, step: 0.38993E-03 mylbfgs> Energy and RMS force= -1034.174716 0.1070266209E-02 after 1400 steps, step: 0.18719E-02 mylbfgs> Energy and RMS force= -1034.174717 0.1657375730E-02 after 1401 steps, step: 0.12940E-02 mylbfgs> Energy and RMS force= -1034.174718 0.9104804630E-03 after 1402 steps, step: 0.25895E-03 mylbfgs> Energy and RMS force= -1034.174719 0.6865225044E-03 after 1403 steps, step: 0.75689E-03 mylbfgs> Energy and RMS force= -1034.174720 0.8543980141E-03 after 1404 steps, step: 0.68333E-03 mylbfgs> Energy and RMS force= -1034.174722 0.9008611788E-03 after 1405 steps, step: 0.13733E-02 mylbfgs> Energy and RMS force= -1034.174717 0.4620007112E-02 after 1406 steps, step: 0.27319E-02 mylbfgs> Energy and RMS force= -1034.174724 0.7072465472E-03 after 1407 steps, step: 0.73792E-03 mylbfgs> Energy and RMS force= -1034.174724 0.5316052905E-03 after 1408 steps, step: 0.19664E-03 mylbfgs> Energy and RMS force= -1034.174725 0.6798531274E-03 after 1409 steps, step: 0.10558E-02 mylbfgs> Energy and RMS force= -1034.174726 0.1257023533E-02 after 1410 steps, step: 0.99469E-03 mylbfgs> Energy and RMS force= -1034.174727 0.7088412428E-03 after 1411 steps, step: 0.65300E-03 mylbfgs> Energy and RMS force= -1034.174728 0.5348869268E-03 after 1412 steps, step: 0.71154E-03 mylbfgs> Energy and RMS force= -1034.174728 0.7239918160E-03 after 1413 steps, step: 0.55984E-03 mylbfgs> Energy and RMS force= -1034.174729 0.9999904723E-03 after 1414 steps, step: 0.93139E-03 mylbfgs> Energy and RMS force= -1034.174730 0.6245506850E-03 after 1415 steps, step: 0.50105E-03 mylbfgs> Energy and RMS force= -1034.174730 0.5770164963E-03 after 1416 steps, step: 0.39994E-03 mylbfgs> Energy and RMS force= -1034.174731 0.7649984290E-03 after 1417 steps, step: 0.54324E-03 mylbfgs> Energy and RMS force= -1034.174732 0.8596712083E-03 after 1418 steps, step: 0.80947E-03 mylbfgs> Energy and RMS force= -1034.174733 0.7085859330E-03 after 1419 steps, step: 0.68178E-03 mylbfgs> Energy and RMS force= -1034.174733 0.6207652613E-03 after 1420 steps, step: 0.80341E-03 mylbfgs> Energy and RMS force= -1034.174734 0.6820431990E-03 after 1421 steps, step: 0.44876E-03 mylbfgs> Energy and RMS force= -1034.174735 0.6823235053E-03 after 1422 steps, step: 0.46919E-03 mylbfgs> Energy and RMS force= -1034.174735 0.8246952428E-03 after 1423 steps, step: 0.72344E-03 mylbfgs> Energy and RMS force= -1034.174736 0.5433711977E-03 after 1424 steps, step: 0.46896E-03 mylbfgs> Energy and RMS force= -1034.174736 0.5420001723E-03 after 1425 steps, step: 0.35158E-03 mylbfgs> Energy and RMS force= -1034.174737 0.6512639485E-03 after 1426 steps, step: 0.68275E-03 mylbfgs> Energy and RMS force= -1034.174737 0.1297585348E-02 after 1427 steps, step: 0.90871E-03 mylbfgs> Energy and RMS force= -1034.174738 0.4465702800E-03 after 1428 steps, step: 0.89174E-04 mylbfgs> Energy and RMS force= -1034.174738 0.3756796538E-03 after 1429 steps, step: 0.17231E-03 mylbfgs> Energy and RMS force= -1034.174738 0.5000101571E-03 after 1430 steps, step: 0.28466E-03 mylbfgs> Energy and RMS force= -1034.174739 0.6062326327E-03 after 1431 steps, step: 0.44854E-03 mylbfgs> Energy and RMS force= -1034.174739 0.1697368518E-02 after 1432 steps, step: 0.10794E-02 mylbfgs> Energy and RMS force= -1034.174740 0.4641330022E-03 after 1433 steps, step: 0.33299E-03 mylbfgs> Energy and RMS force= -1034.174740 0.3774754944E-03 after 1434 steps, step: 0.22309E-03 mylbfgs> Energy and RMS force= -1034.174740 0.5173817746E-03 after 1435 steps, step: 0.50667E-03 mylbfgs> Energy and RMS force= -1034.174741 0.6315629438E-03 after 1436 steps, step: 0.57429E-03 mylbfgs> Energy and RMS force= -1034.174741 0.1224046391E-02 after 1437 steps, step: 0.12857E-02 mylbfgs> Energy and RMS force= -1034.174742 0.4423979416E-03 after 1438 steps, step: 0.23192E-03 mylbfgs> Energy and RMS force= -1034.174742 0.4576566474E-03 after 1439 steps, step: 0.17553E-03 mylbfgs> Energy and RMS force= -1034.174743 0.5898050262E-03 after 1440 steps, step: 0.30643E-03 mylbfgs> Energy and RMS force= -1034.174743 0.1084629395E-02 after 1441 steps, step: 0.74435E-03 mylbfgs> Energy and RMS force= -1034.174744 0.5371624514E-03 after 1442 steps, step: 0.55994E-03 mylbfgs> Energy and RMS force= -1034.174744 0.4236678244E-03 after 1443 steps, step: 0.37199E-03 mylbfgs> Energy and RMS force= -1034.174745 0.6042250083E-03 after 1444 steps, step: 0.48413E-03 mylbfgs> Energy and RMS force= -1034.174745 0.8776603210E-03 after 1445 steps, step: 0.56399E-03 mylbfgs> Energy and RMS force= -1034.174746 0.6458676909E-03 after 1446 steps, step: 0.44798E-03 mylbfgs> Energy and RMS force= -1034.174747 0.6820612670E-03 after 1447 steps, step: 0.69173E-03 mylbfgs> Energy and RMS force= -1034.174747 0.8950355065E-03 after 1448 steps, step: 0.55564E-03 mylbfgs> Energy and RMS force= -1034.174748 0.6718733950E-03 after 1449 steps, step: 0.23208E-03 mylbfgs> Energy and RMS force= -1034.174749 0.5716945794E-03 after 1450 steps, step: 0.88856E-03 mylbfgs> Energy and RMS force= -1034.174749 0.7809432345E-03 after 1451 steps, step: 0.71063E-03 mylbfgs> Energy and RMS force= -1034.174750 0.6271518352E-03 after 1452 steps, step: 0.95612E-03 mylbfgs> Energy and RMS force= -1034.174751 0.6724821821E-03 after 1453 steps, step: 0.68456E-03 mylbfgs> Energy and RMS force= -1034.174751 0.7219758681E-03 after 1454 steps, step: 0.70733E-03 mylbfgs> Energy and RMS force= -1034.174752 0.5597617269E-03 after 1455 steps, step: 0.18352E-03 mylbfgs> Energy and RMS force= -1034.174752 0.5470151375E-03 after 1456 steps, step: 0.24414E-03 mylbfgs> Energy and RMS force= -1034.174753 0.7099662997E-03 after 1457 steps, step: 0.61665E-03 mylbfgs> Energy and RMS force= -1034.174754 0.6364110920E-03 after 1458 steps, step: 0.91045E-03 mylbfgs> Energy and RMS force= -1034.174754 0.5257724016E-03 after 1459 steps, step: 0.66924E-03 mylbfgs> Energy and RMS force= -1034.174755 0.5853679318E-03 after 1460 steps, step: 0.76597E-03 mylbfgs> Energy and RMS force= -1034.174755 0.8303877238E-03 after 1461 steps, step: 0.72052E-03 mylbfgs> Energy and RMS force= -1034.174756 0.5934512934E-03 after 1462 steps, step: 0.44793E-03 mylbfgs> Energy and RMS force= -1034.174756 0.5479263307E-03 after 1463 steps, step: 0.31097E-03 mylbfgs> Energy and RMS force= -1034.174757 0.7157485639E-03 after 1464 steps, step: 0.43004E-03 mylbfgs> Energy and RMS force= -1034.174758 0.7515559022E-03 after 1465 steps, step: 0.59693E-03 mylbfgs> Energy and RMS force= -1034.174758 0.5864368166E-03 after 1466 steps, step: 0.85484E-03 mylbfgs> Energy and RMS force= -1034.174759 0.6486303558E-03 after 1467 steps, step: 0.94634E-03 mylbfgs> Energy and RMS force= -1034.174759 0.6547744914E-03 after 1468 steps, step: 0.51518E-03 mylbfgs> Energy and RMS force= -1034.174760 0.5850490933E-03 after 1469 steps, step: 0.36039E-03 mylbfgs> Energy and RMS force= -1034.174761 0.9133075612E-03 after 1470 steps, step: 0.62771E-03 mylbfgs> Energy and RMS force= -1034.174761 0.5550440234E-03 after 1471 steps, step: 0.29398E-03 mylbfgs> Energy and RMS force= -1034.174761 0.5352154514E-03 after 1472 steps, step: 0.31991E-03 mylbfgs> Energy and RMS force= -1034.174762 0.6743403709E-03 after 1473 steps, step: 0.91531E-03 mylbfgs> Energy and RMS force= -1034.174763 0.1210335313E-02 after 1474 steps, step: 0.11850E-02 mylbfgs> Energy and RMS force= -1034.174763 0.5799448577E-03 after 1475 steps, step: 0.13970E-03 mylbfgs> Energy and RMS force= -1034.174764 0.4950942996E-03 after 1476 steps, step: 0.35646E-03 mylbfgs> Energy and RMS force= -1034.174764 0.6116234087E-03 after 1477 steps, step: 0.45106E-03 mylbfgs> Energy and RMS force= -1034.174765 0.7259979576E-03 after 1478 steps, step: 0.89327E-03 mylbfgs> Energy and RMS force= -1034.174764 0.2360736300E-02 after 1479 steps, step: 0.18874E-02 mylbfgs> Energy and RMS force= -1034.174766 0.4827077728E-03 after 1480 steps, step: 0.56299E-03 mylbfgs> Energy and RMS force= -1034.174766 0.4083816101E-03 after 1481 steps, step: 0.14082E-03 mylbfgs> Energy and RMS force= -1034.174767 0.5522686582E-03 after 1482 steps, step: 0.51473E-03 mylbfgs> Energy and RMS force= -1034.174768 0.8921015783E-03 after 1483 steps, step: 0.80838E-03 mylbfgs> Energy and RMS force= -1034.174769 0.6317551877E-03 after 1484 steps, step: 0.10922E-02 mylbfgs> Energy and RMS force= -1034.174769 0.4907703923E-03 after 1485 steps, step: 0.52609E-03 mylbfgs> Energy and RMS force= -1034.174770 0.7602481080E-03 after 1486 steps, step: 0.83174E-03 mylbfgs> Energy and RMS force= -1034.174770 0.7338369842E-03 after 1487 steps, step: 0.41945E-03 mylbfgs> Energy and RMS force= -1034.174771 0.6182764691E-03 after 1488 steps, step: 0.43911E-03 mylbfgs> Energy and RMS force= -1034.174772 0.9555133818E-03 after 1489 steps, step: 0.10406E-02 mylbfgs> Energy and RMS force= -1034.174772 0.6915631549E-03 after 1490 steps, step: 0.69029E-03 mylbfgs> Energy and RMS force= -1034.174772 0.5213404401E-03 after 1491 steps, step: 0.14208E-03 mylbfgs> Energy and RMS force= -1034.174773 0.5272136589E-03 after 1492 steps, step: 0.79976E-03 mylbfgs> Energy and RMS force= -1034.174773 0.8989210276E-03 after 1493 steps, step: 0.61910E-03 mylbfgs> Energy and RMS force= -1034.174774 0.5598469629E-03 after 1494 steps, step: 0.21573E-03 mylbfgs> Energy and RMS force= -1034.174774 0.4227389715E-03 after 1495 steps, step: 0.53441E-03 mylbfgs> Energy and RMS force= -1034.174775 0.4720211354E-03 after 1496 steps, step: 0.29081E-03 mylbfgs> Energy and RMS force= -1034.174775 0.1167595861E-02 after 1497 steps, step: 0.93577E-03 mylbfgs> Energy and RMS force= -1034.174776 0.5215370806E-03 after 1498 steps, step: 0.79774E-03 mylbfgs> Energy and RMS force= -1034.174776 0.4481201927E-03 after 1499 steps, step: 0.33586E-03 mylbfgs> Energy and RMS force= -1034.174777 0.6063168179E-03 after 1500 steps, step: 0.78540E-03 mylbfgs> Energy and RMS force= -1034.174777 0.1415201669E-02 after 1501 steps, step: 0.10098E-02 mylbfgs> Energy and RMS force= -1034.174778 0.5857797621E-03 after 1502 steps, step: 0.27258E-03 mylbfgs> Energy and RMS force= -1034.174778 0.4261573618E-03 after 1503 steps, step: 0.38399E-03 mylbfgs> Energy and RMS force= -1034.174779 0.5578275493E-03 after 1504 steps, step: 0.59148E-03 mylbfgs> Energy and RMS force= -1034.174779 0.5886349092E-03 after 1505 steps, step: 0.73426E-03 mylbfgs> Energy and RMS force= -1034.174779 0.2578325889E-02 after 1506 steps, step: 0.19551E-02 mylbfgs> Energy and RMS force= -1034.174781 0.5183599977E-03 after 1507 steps, step: 0.30337E-03 mylbfgs> Energy and RMS force= -1034.174781 0.3629722654E-03 after 1508 steps, step: 0.16487E-03 mylbfgs> Energy and RMS force= -1034.174781 0.4579029883E-03 after 1509 steps, step: 0.67675E-03 mylbfgs> Energy and RMS force= -1034.174782 0.5624802284E-03 after 1510 steps, step: 0.59910E-03 mylbfgs> Energy and RMS force= -1034.174782 0.1604933628E-02 after 1511 steps, step: 0.16888E-02 mylbfgs> Energy and RMS force= -1034.174783 0.4274927613E-03 after 1512 steps, step: 0.32182E-03 mylbfgs> Energy and RMS force= -1034.174783 0.4010349559E-03 after 1513 steps, step: 0.21097E-03 mylbfgs> Energy and RMS force= -1034.174784 0.5253754884E-03 after 1514 steps, step: 0.42703E-03 mylbfgs> Energy and RMS force= -1034.174784 0.1356976716E-02 after 1515 steps, step: 0.80676E-03 mylbfgs> Energy and RMS force= -1034.174785 0.5607987087E-03 after 1516 steps, step: 0.43810E-03 mylbfgs> Energy and RMS force= -1034.174785 0.4280619784E-03 after 1517 steps, step: 0.58714E-03 mylbfgs> Energy and RMS force= -1034.174786 0.5152880387E-03 after 1518 steps, step: 0.69450E-03 mylbfgs> Energy and RMS force= -1034.174786 0.6810938106E-03 after 1519 steps, step: 0.83654E-03 mylbfgs> Energy and RMS force= -1034.174787 0.1002754287E-02 after 1520 steps, step: 0.12953E-02 mylbfgs> Energy and RMS force= -1034.174787 0.3876975239E-03 after 1521 steps, step: 0.44251E-03 mylbfgs> Energy and RMS force= -1034.174788 0.4229221398E-03 after 1522 steps, step: 0.24600E-03 mylbfgs> Energy and RMS force= -1034.174788 0.5409845746E-03 after 1523 steps, step: 0.22018E-03 mylbfgs> Energy and RMS force= -1034.174788 0.1254329510E-02 after 1524 steps, step: 0.75634E-03 mylbfgs> Energy and RMS force= -1034.174789 0.4978570702E-03 after 1525 steps, step: 0.72998E-03 mylbfgs> Energy and RMS force= -1034.174789 0.3827599457E-03 after 1526 steps, step: 0.60718E-03 mylbfgs> Energy and RMS force= -1034.174790 0.4810813098E-03 after 1527 steps, step: 0.82137E-03 mylbfgs> Energy and RMS force= -1034.174790 0.6087973810E-03 after 1528 steps, step: 0.72945E-03 mylbfgs> Energy and RMS force= -1034.174790 0.9211777845E-03 after 1529 steps, step: 0.98741E-03 mylbfgs> Energy and RMS force= -1034.174791 0.3316741359E-03 after 1530 steps, step: 0.34508E-03 mylbfgs> Energy and RMS force= -1034.174791 0.3408025816E-03 after 1531 steps, step: 0.33590E-03 mylbfgs> Energy and RMS force= -1034.174791 0.4501740707E-03 after 1532 steps, step: 0.15005E-03 mylbfgs> Energy and RMS force= -1034.174792 0.7826448570E-03 after 1533 steps, step: 0.48437E-03 mylbfgs> Energy and RMS force= -1034.174792 0.4868431070E-03 after 1534 steps, step: 0.72026E-03 mylbfgs> Energy and RMS force= -1034.174792 0.3527332173E-03 after 1535 steps, step: 0.66455E-03 mylbfgs> Energy and RMS force= -1034.174793 0.5117520259E-03 after 1536 steps, step: 0.96269E-03 mylbfgs> Energy and RMS force= -1034.174793 0.5979810347E-03 after 1537 steps, step: 0.42292E-03 mylbfgs> Energy and RMS force= -1034.174793 0.5440728649E-03 after 1538 steps, step: 0.36266E-03 mylbfgs> Energy and RMS force= -1034.174793 0.1391154576E-02 after 1539 steps, step: 0.77026E-03 mylbfgs> Energy and RMS force= -1034.174794 0.4555964118E-03 after 1540 steps, step: 0.26079E-03 mylbfgs> Energy and RMS force= -1034.174794 0.3985659397E-03 after 1541 steps, step: 0.12765E-03 mylbfgs> Energy and RMS force= -1034.174795 0.5106041105E-03 after 1542 steps, step: 0.43514E-03 mylbfgs> Energy and RMS force= -1034.174795 0.7609122705E-03 after 1543 steps, step: 0.83415E-03 mylbfgs> Energy and RMS force= -1034.174796 0.4949009190E-03 after 1544 steps, step: 0.12261E-02 mylbfgs> Energy and RMS force= -1034.174796 0.4155499011E-03 after 1545 steps, step: 0.65193E-03 mylbfgs> Energy and RMS force= -1034.174797 0.6901891385E-03 after 1546 steps, step: 0.77656E-03 mylbfgs> Energy and RMS force= -1034.174797 0.5786323580E-03 after 1547 steps, step: 0.23367E-03 mylbfgs> Energy and RMS force= -1034.174797 0.5095848964E-03 after 1548 steps, step: 0.20960E-03 mylbfgs> Energy and RMS force= -1034.174798 0.6425771345E-03 after 1549 steps, step: 0.56827E-03 mylbfgs> Energy and RMS force= -1034.174798 0.8188272992E-03 after 1550 steps, step: 0.66853E-03 mylbfgs> Energy and RMS force= -1034.174799 0.4728169454E-03 after 1551 steps, step: 0.31052E-03 mylbfgs> Energy and RMS force= -1034.174799 0.3953404358E-03 after 1552 steps, step: 0.87697E-03 mylbfgs> Energy and RMS force= -1034.174799 0.4497528605E-03 after 1553 steps, step: 0.41575E-03 mylbfgs> Energy and RMS force= -1034.174800 0.8699072506E-03 after 1554 steps, step: 0.83598E-03 mylbfgs> Energy and RMS force= -1034.174800 0.4788388253E-03 after 1555 steps, step: 0.49362E-03 mylbfgs> Energy and RMS force= -1034.174800 0.3730243247E-03 after 1556 steps, step: 0.28300E-03 mylbfgs> Energy and RMS force= -1034.174801 0.4897734755E-03 after 1557 steps, step: 0.37249E-03 mylbfgs> Energy and RMS force= -1034.174801 0.9677115262E-03 after 1558 steps, step: 0.54646E-03 mylbfgs> Energy and RMS force= -1034.174801 0.5117055413E-03 after 1559 steps, step: 0.32566E-03 mylbfgs> Energy and RMS force= -1034.174802 0.3855145045E-03 after 1560 steps, step: 0.90642E-03 mylbfgs> Energy and RMS force= -1034.174802 0.4676459755E-03 after 1561 steps, step: 0.64763E-03 mylbfgs> Energy and RMS force= -1034.174803 0.5252518593E-03 after 1562 steps, step: 0.92172E-03 mylbfgs> Energy and RMS force= -1034.174802 0.2201105777E-02 after 1563 steps, step: 0.19941E-02 mylbfgs> Energy and RMS force= -1034.174803 0.4331860203E-03 after 1564 steps, step: 0.76059E-03 mylbfgs> Energy and RMS force= -1034.174804 0.3369103409E-03 after 1565 steps, step: 0.23564E-03 mylbfgs> Energy and RMS force= -1034.174804 0.4596387151E-03 after 1566 steps, step: 0.23685E-03 mylbfgs> Energy and RMS force= -1034.174805 0.5555821806E-03 after 1567 steps, step: 0.56517E-03 mylbfgs> Energy and RMS force= -1034.174804 0.1638527171E-02 after 1568 steps, step: 0.19541E-02 mylbfgs> Energy and RMS force= -1034.174805 0.3824095515E-03 after 1569 steps, step: 0.29972E-03 mylbfgs> Energy and RMS force= -1034.174806 0.3387087551E-03 after 1570 steps, step: 0.23309E-03 mylbfgs> Energy and RMS force= -1034.174806 0.4117115076E-03 after 1571 steps, step: 0.50932E-03 mylbfgs> Energy and RMS force= -1034.174806 0.1005942670E-02 after 1572 steps, step: 0.63006E-03 mylbfgs> Energy and RMS force= -1034.174807 0.4133594820E-03 after 1573 steps, step: 0.28735E-03 mylbfgs> Energy and RMS force= -1034.174807 0.3172195669E-03 after 1574 steps, step: 0.21881E-03 mylbfgs> Energy and RMS force= -1034.174807 0.3967887189E-03 after 1575 steps, step: 0.27858E-03 mylbfgs> Energy and RMS force= -1034.174807 0.6232563869E-03 after 1576 steps, step: 0.57368E-03 mylbfgs> Energy and RMS force= -1034.174808 0.4276446327E-03 after 1577 steps, step: 0.74535E-03 mylbfgs> Energy and RMS force= -1034.174808 0.3217787862E-03 after 1578 steps, step: 0.33303E-03 mylbfgs> Energy and RMS force= -1034.174809 0.5227281172E-03 after 1579 steps, step: 0.57640E-03 mylbfgs> Energy and RMS force= -1034.174809 0.7534723303E-03 after 1580 steps, step: 0.47622E-03 mylbfgs> Energy and RMS force= -1034.174809 0.5028835717E-03 after 1581 steps, step: 0.19176E-03 mylbfgs> Energy and RMS force= -1034.174810 0.4332632306E-03 after 1582 steps, step: 0.71908E-03 mylbfgs> Energy and RMS force= -1034.174810 0.5070865497E-03 after 1583 steps, step: 0.43848E-03 mylbfgs> Energy and RMS force= -1034.174810 0.4973804843E-03 after 1584 steps, step: 0.12159E-02 mylbfgs> Energy and RMS force= -1034.174811 0.6571649100E-03 after 1585 steps, step: 0.71697E-03 mylbfgs> Energy and RMS force= -1034.174811 0.4473482049E-03 after 1586 steps, step: 0.32348E-03 mylbfgs> Energy and RMS force= -1034.174811 0.4011523241E-03 after 1587 steps, step: 0.55922E-03 mylbfgs> Energy and RMS force= -1034.174812 0.5220424191E-03 after 1588 steps, step: 0.44239E-03 mylbfgs> Energy and RMS force= -1034.174812 0.4558812391E-03 after 1589 steps, step: 0.65079E-03 mylbfgs> Energy and RMS force= -1034.174813 0.4865977449E-03 after 1590 steps, step: 0.54169E-03 mylbfgs> Energy and RMS force= -1034.174813 0.5625680026E-03 after 1591 steps, step: 0.94464E-03 mylbfgs> Energy and RMS force= -1034.174813 0.4495266875E-03 after 1592 steps, step: 0.62472E-03 mylbfgs> Energy and RMS force= -1034.174814 0.4020397490E-03 after 1593 steps, step: 0.43727E-03 mylbfgs> Energy and RMS force= -1034.174814 0.5911265331E-03 after 1594 steps, step: 0.60669E-03 mylbfgs> Energy and RMS force= -1034.174814 0.4508407741E-03 after 1595 steps, step: 0.48125E-03 mylbfgs> Energy and RMS force= -1034.174814 0.3665623898E-03 after 1596 steps, step: 0.42517E-03 mylbfgs> Energy and RMS force= -1034.174815 0.4605587607E-03 after 1597 steps, step: 0.60351E-03 mylbfgs> Energy and RMS force= -1034.174815 0.5067661307E-03 after 1598 steps, step: 0.39743E-03 mylbfgs> Energy and RMS force= -1034.174815 0.4501396354E-03 after 1599 steps, step: 0.40198E-03 mylbfgs> Energy and RMS force= -1034.174816 0.6625853682E-03 after 1600 steps, step: 0.87507E-03 mylbfgs> Energy and RMS force= -1034.174816 0.5800777695E-03 after 1601 steps, step: 0.76017E-03 mylbfgs> Energy and RMS force= -1034.174816 0.3882800824E-03 after 1602 steps, step: 0.10737E-03 mylbfgs> Energy and RMS force= -1034.174816 0.3585526295E-03 after 1603 steps, step: 0.32994E-03 mylbfgs> Energy and RMS force= -1034.174817 0.4458813725E-03 after 1604 steps, step: 0.48691E-03 mylbfgs> Energy and RMS force= -1034.174817 0.7142932230E-03 after 1605 steps, step: 0.92705E-03 mylbfgs> Energy and RMS force= -1034.174817 0.3607342253E-03 after 1606 steps, step: 0.26436E-03 mylbfgs> Energy and RMS force= -1034.174818 0.3741967577E-03 after 1607 steps, step: 0.17969E-03 mylbfgs> Energy and RMS force= -1034.174818 0.4706268842E-03 after 1608 steps, step: 0.43250E-03 mylbfgs> Energy and RMS force= -1034.174818 0.1142255095E-02 after 1609 steps, step: 0.86541E-03 mylbfgs> Energy and RMS force= -1034.174818 0.3926788696E-03 after 1610 steps, step: 0.28696E-03 mylbfgs> Energy and RMS force= -1034.174819 0.2855504274E-03 after 1611 steps, step: 0.19696E-03 mylbfgs> Energy and RMS force= -1034.174819 0.3694603799E-03 after 1612 steps, step: 0.36890E-03 mylbfgs> Energy and RMS force= -1034.174819 0.4308004872E-03 after 1613 steps, step: 0.47576E-03 mylbfgs> Energy and RMS force= -1034.174819 0.1346331928E-02 after 1614 steps, step: 0.10910E-02 mylbfgs> Energy and RMS force= -1034.174820 0.3232118184E-03 after 1615 steps, step: 0.22038E-03 mylbfgs> Energy and RMS force= -1034.174820 0.2571676103E-03 after 1616 steps, step: 0.11697E-03 mylbfgs> Energy and RMS force= -1034.174820 0.3427102462E-03 after 1617 steps, step: 0.26666E-03 mylbfgs> Energy and RMS force= -1034.174820 0.4597044723E-03 after 1618 steps, step: 0.39550E-03 mylbfgs> Energy and RMS force= -1034.174820 0.6849918537E-03 after 1619 steps, step: 0.94183E-03 mylbfgs> Energy and RMS force= -1034.174821 0.3353837733E-03 after 1620 steps, step: 0.27623E-03 mylbfgs> Energy and RMS force= -1034.174821 0.3678962662E-03 after 1621 steps, step: 0.31803E-03 mylbfgs> Energy and RMS force= -1034.174821 0.4533544453E-03 after 1622 steps, step: 0.34973E-03 mylbfgs> Energy and RMS force= -1034.174821 0.9553636510E-03 after 1623 steps, step: 0.72163E-03 mylbfgs> Energy and RMS force= -1034.174822 0.3643241545E-03 after 1624 steps, step: 0.17372E-03 mylbfgs> Energy and RMS force= -1034.174822 0.2995148444E-03 after 1625 steps, step: 0.17123E-03 mylbfgs> Energy and RMS force= -1034.174822 0.3710404548E-03 after 1626 steps, step: 0.25411E-03 mylbfgs> Energy and RMS force= -1034.174822 0.4403813446E-03 after 1627 steps, step: 0.47873E-03 mylbfgs> Energy and RMS force= -1034.174822 0.1155967715E-02 after 1628 steps, step: 0.10334E-02 mylbfgs> Energy and RMS force= -1034.174823 0.3173194208E-03 after 1629 steps, step: 0.16472E-03 mylbfgs> Energy and RMS force= -1034.174823 0.2768900236E-03 after 1630 steps, step: 0.11915E-03 mylbfgs> Energy and RMS force= -1034.174823 0.3921688653E-03 after 1631 steps, step: 0.33164E-03 mylbfgs> Energy and RMS force= -1034.174824 0.4941211332E-03 after 1632 steps, step: 0.49276E-03 mylbfgs> Energy and RMS force= -1034.174824 0.1172030832E-02 after 1633 steps, step: 0.11379E-02 mylbfgs> Energy and RMS force= -1034.174824 0.3317110376E-03 after 1634 steps, step: 0.24941E-03 mylbfgs> Energy and RMS force= -1034.174824 0.2852837908E-03 after 1635 steps, step: 0.21547E-03 mylbfgs> Energy and RMS force= -1034.174824 0.3791901474E-03 after 1636 steps, step: 0.41803E-03 mylbfgs> Energy and RMS force= -1034.174825 0.4364013004E-03 after 1637 steps, step: 0.51825E-03 mylbfgs> Energy and RMS force= -1034.174825 0.1303113471E-02 after 1638 steps, step: 0.11651E-02 mylbfgs> Energy and RMS force= -1034.174825 0.2965392950E-03 after 1639 steps, step: 0.40746E-03 mylbfgs> Energy and RMS force= -1034.174825 0.2455098418E-03 after 1640 steps, step: 0.19122E-03 mylbfgs> Energy and RMS force= -1034.174826 0.3518848036E-03 after 1641 steps, step: 0.44544E-03 mylbfgs> Energy and RMS force= -1034.174826 0.4463508494E-03 after 1642 steps, step: 0.46672E-03 mylbfgs> Energy and RMS force= -1034.174826 0.7627856548E-03 after 1643 steps, step: 0.10318E-02 mylbfgs> Energy and RMS force= -1034.174826 0.2987151317E-03 after 1644 steps, step: 0.18041E-03 mylbfgs> Energy and RMS force= -1034.174826 0.3286996725E-03 after 1645 steps, step: 0.27162E-03 mylbfgs> Energy and RMS force= -1034.174827 0.4060821435E-03 after 1646 steps, step: 0.31753E-03 mylbfgs> Energy and RMS force= -1034.174827 0.6677988709E-03 after 1647 steps, step: 0.56648E-03 mylbfgs> Energy and RMS force= -1034.174827 0.3578705115E-03 after 1648 steps, step: 0.60774E-03 mylbfgs> Energy and RMS force= -1034.174827 0.2693172525E-03 after 1649 steps, step: 0.26858E-03 mylbfgs> Energy and RMS force= -1034.174828 0.4167708795E-03 after 1650 steps, step: 0.42748E-03 mylbfgs> Energy and RMS force= -1034.174828 0.5371686682E-03 after 1651 steps, step: 0.38581E-03 mylbfgs> Energy and RMS force= -1034.174828 0.4291776806E-03 after 1652 steps, step: 0.36023E-03 mylbfgs> Energy and RMS force= -1034.174828 0.7046090927E-03 after 1653 steps, step: 0.90248E-03 mylbfgs> Energy and RMS force= -1034.174829 0.4536671070E-03 after 1654 steps, step: 0.37860E-03 mylbfgs> Energy and RMS force= -1034.174829 0.4068429218E-03 after 1655 steps, step: 0.76158E-04 mylbfgs> Energy and RMS force= -1034.174829 0.6738646734E-03 after 1656 steps, step: 0.70158E-03 mylbfgs> Energy and RMS force= -1034.174830 0.6670248836E-03 after 1657 steps, step: 0.72065E-03 mylbfgs> Energy and RMS force= -1034.174830 0.3421326098E-03 after 1658 steps, step: 0.92326E-04 mylbfgs> Energy and RMS force= -1034.174830 0.2592758079E-03 after 1659 steps, step: 0.24402E-03 mylbfgs> Energy and RMS force= -1034.174830 0.3205014788E-03 after 1660 steps, step: 0.41824E-03 mylbfgs> Energy and RMS force= -1034.174830 0.5169396267E-03 after 1661 steps, step: 0.53655E-03 mylbfgs> Energy and RMS force= -1034.174831 0.3207931150E-03 after 1662 steps, step: 0.67366E-03 mylbfgs> Energy and RMS force= -1034.174831 0.2274994885E-03 after 1663 steps, step: 0.86813E-04 mylbfgs> Energy and RMS force= -1034.174831 0.3360419669E-03 after 1664 steps, step: 0.18462E-03 mylbfgs> Energy and RMS force= -1034.174831 0.4974943887E-03 after 1665 steps, step: 0.30887E-03 mylbfgs> Energy and RMS force= -1034.174831 0.3127929723E-03 after 1666 steps, step: 0.15493E-03 mylbfgs> Energy and RMS force= -1034.174831 0.2799691108E-03 after 1667 steps, step: 0.54165E-03 mylbfgs> Energy and RMS force= -1034.174831 0.3132399014E-03 after 1668 steps, step: 0.27223E-03 mylbfgs> Energy and RMS force= -1034.174832 0.9803871348E-03 after 1669 steps, step: 0.82226E-03 mylbfgs> Energy and RMS force= -1034.174832 0.2652850627E-03 after 1670 steps, step: 0.13288E-03 mylbfgs> Energy and RMS force= -1034.174832 0.2239615096E-03 after 1671 steps, step: 0.13092E-03 mylbfgs> Energy and RMS force= -1034.174832 0.3109083265E-03 after 1672 steps, step: 0.20582E-03 mylbfgs> Energy and RMS force= -1034.174832 0.4123765126E-03 after 1673 steps, step: 0.35827E-03 mylbfgs> Energy and RMS force= -1034.174833 0.6137777722E-03 after 1674 steps, step: 0.81423E-03 mylbfgs> Energy and RMS force= -1034.174833 0.2520585602E-03 after 1675 steps, step: 0.26263E-03 mylbfgs> Energy and RMS force= -1034.174833 0.2544554268E-03 after 1676 steps, step: 0.23413E-03 mylbfgs> Energy and RMS force= -1034.174833 0.3053235398E-03 after 1677 steps, step: 0.26565E-03 mylbfgs> Energy and RMS force= -1034.174833 0.6951859671E-03 after 1678 steps, step: 0.50957E-03 mylbfgs> Energy and RMS force= -1034.174833 0.2518906322E-03 after 1679 steps, step: 0.74806E-04 mylbfgs> Energy and RMS force= -1034.174833 0.2134120131E-03 after 1680 steps, step: 0.13224E-03 mylbfgs> Energy and RMS force= -1034.174834 0.2709570882E-03 after 1681 steps, step: 0.17584E-03 mylbfgs> Energy and RMS force= -1034.174834 0.3417130254E-03 after 1682 steps, step: 0.32959E-03 mylbfgs> Energy and RMS force= -1034.174834 0.8225587852E-03 after 1683 steps, step: 0.78955E-03 mylbfgs> Energy and RMS force= -1034.174834 0.2339961571E-03 after 1684 steps, step: 0.16522E-03 mylbfgs> Energy and RMS force= -1034.174834 0.2026206799E-03 after 1685 steps, step: 0.84434E-04 mylbfgs> Energy and RMS force= -1034.174834 0.2574626065E-03 after 1686 steps, step: 0.21881E-03 mylbfgs> Energy and RMS force= -1034.174834 0.4131631914E-03 after 1687 steps, step: 0.32360E-03 mylbfgs> Energy and RMS force= -1034.174835 0.3139548686E-03 after 1688 steps, step: 0.48827E-03 mylbfgs> Energy and RMS force= -1034.174835 0.2041746395E-03 after 1689 steps, step: 0.17057E-03 mylbfgs> Energy and RMS force= -1034.174835 0.2782815432E-03 after 1690 steps, step: 0.27532E-03 mylbfgs> Energy and RMS force= -1034.174835 0.3080519979E-03 after 1691 steps, step: 0.15661E-03 mylbfgs> Energy and RMS force= -1034.174835 0.2529917113E-03 after 1692 steps, step: 0.13229E-03 mylbfgs> Energy and RMS force= -1034.174835 0.4668614308E-03 after 1693 steps, step: 0.41812E-03 mylbfgs> Energy and RMS force= -1034.174835 0.2760746691E-03 after 1694 steps, step: 0.12416E-03 mylbfgs> Energy and RMS force= -1034.174835 0.1979489119E-03 after 1695 steps, step: 0.41170E-04 mylbfgs> Energy and RMS force= -1034.174835 0.1697987281E-03 after 1696 steps, step: 0.17366E-03 mylbfgs> Energy and RMS force= -1034.174835 0.2907549070E-03 after 1697 steps, step: 0.21012E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2134373048E-03 after 1698 steps, step: 0.22878E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2305784595E-03 after 1699 steps, step: 0.27542E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2449941928E-03 after 1700 steps, step: 0.29736E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2075070939E-03 after 1701 steps, step: 0.13467E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2262458381E-03 after 1702 steps, step: 0.14353E-03 mylbfgs> Energy and RMS force= -1034.174836 0.3143579178E-03 after 1703 steps, step: 0.18571E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2163636005E-03 after 1704 steps, step: 0.10941E-03 mylbfgs> Energy and RMS force= -1034.174836 0.1929837478E-03 after 1705 steps, step: 0.31226E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2402077802E-03 after 1706 steps, step: 0.20243E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2606706868E-03 after 1707 steps, step: 0.45986E-03 mylbfgs> Energy and RMS force= -1034.174836 0.3612248067E-03 after 1708 steps, step: 0.25334E-03 mylbfgs> Energy and RMS force= -1034.174836 0.2149618964E-03 after 1709 steps, step: 0.13321E-03 mylbfgs> Energy and RMS force= -1034.174837 0.1837550332E-03 after 1710 steps, step: 0.15637E-03 mylbfgs> Energy and RMS force= -1034.174837 0.2212362230E-03 after 1711 steps, step: 0.16695E-03 mylbfgs> Energy and RMS force= -1034.174837 0.3872810903E-03 after 1712 steps, step: 0.45149E-03 mylbfgs> Energy and RMS force= -1034.174837 0.2248264890E-03 after 1713 steps, step: 0.22256E-03 mylbfgs> Energy and RMS force= -1034.174837 0.2028536998E-03 after 1714 steps, step: 0.15127E-03 mylbfgs> Energy and RMS force= -1034.174837 0.2416071658E-03 after 1715 steps, step: 0.22186E-03 mylbfgs> Energy and RMS force= -1034.174837 0.4640883269E-03 after 1716 steps, step: 0.28491E-03 mylbfgs> Energy and RMS force= -1034.174837 0.2378552565E-03 after 1717 steps, step: 0.93474E-04 mylbfgs> Energy and RMS force= -1034.174837 0.2011425666E-03 after 1718 steps, step: 0.17851E-03 mylbfgs> Energy and RMS force= -1034.174837 0.2373082178E-03 after 1719 steps, step: 0.19534E-03 mylbfgs> Energy and RMS force= -1034.174838 0.5131909735E-03 after 1720 steps, step: 0.43778E-03 mylbfgs> Energy and RMS force= -1034.174838 0.2247732849E-03 after 1721 steps, step: 0.28160E-03 mylbfgs> Energy and RMS force= -1034.174838 0.1819654434E-03 after 1722 steps, step: 0.14569E-03 mylbfgs> Energy and RMS force= -1034.174838 0.2197865332E-03 after 1723 steps, step: 0.18796E-03 mylbfgs> Energy and RMS force= -1034.174838 0.4709066263E-03 after 1724 steps, step: 0.28599E-03 mylbfgs> Energy and RMS force= -1034.174838 0.2058062467E-03 after 1725 steps, step: 0.10728E-03 mylbfgs> Energy and RMS force= -1034.174838 0.1573421566E-03 after 1726 steps, step: 0.11666E-03 mylbfgs> Energy and RMS force= -1034.174838 0.2003965055E-03 after 1727 steps, step: 0.15020E-03 mylbfgs> Energy and RMS force= -1034.174838 0.2876675620E-03 after 1728 steps, step: 0.26590E-03 mylbfgs> Energy and RMS force= -1034.174838 0.3520185604E-03 after 1729 steps, step: 0.46694E-03 mylbfgs> Energy and RMS force= -1034.174838 0.1756703317E-03 after 1730 steps, step: 0.71632E-04 mylbfgs> Energy and RMS force= -1034.174839 0.2042404334E-03 after 1731 steps, step: 0.95621E-04 mylbfgs> Energy and RMS force= -1034.174839 0.2398300186E-03 after 1732 steps, step: 0.13952E-03 mylbfgs> Energy and RMS force= -1034.174839 0.5718356701E-03 after 1733 steps, step: 0.45106E-03 mylbfgs> Energy and RMS force= -1034.174839 0.1824775595E-03 after 1734 steps, step: 0.80406E-04 mylbfgs> Energy and RMS force= -1034.174839 0.1609449657E-03 after 1735 steps, step: 0.83887E-04 mylbfgs> Energy and RMS force= -1034.174839 0.2098060325E-03 after 1736 steps, step: 0.16339E-03 mylbfgs> Energy and RMS force= -1034.174839 0.2891655464E-03 after 1737 steps, step: 0.24949E-03 mylbfgs> Energy and RMS force= -1034.174839 0.3202168554E-03 after 1738 steps, step: 0.39405E-03 mylbfgs> Energy and RMS force= -1034.174839 0.1531699728E-03 after 1739 steps, step: 0.87966E-04 mylbfgs> Energy and RMS force= -1034.174839 0.1722536428E-03 after 1740 steps, step: 0.11077E-03 mylbfgs> Energy and RMS force= -1034.174839 0.2074557687E-03 after 1741 steps, step: 0.13925E-03 mylbfgs> Energy and RMS force= -1034.174839 0.4558584570E-03 after 1742 steps, step: 0.33022E-03 mylbfgs> Energy and RMS force= -1034.174839 0.1643718336E-03 after 1743 steps, step: 0.11766E-03 mylbfgs> Energy and RMS force= -1034.174839 0.1383358314E-03 after 1744 steps, step: 0.10625E-03 mylbfgs> Energy and RMS force= -1034.174840 0.1739987313E-03 after 1745 steps, step: 0.16694E-03 mylbfgs> Energy and RMS force= -1034.174840 0.2320142109E-03 after 1746 steps, step: 0.21665E-03 mylbfgs> Energy and RMS force= -1034.174840 0.2388295236E-03 after 1747 steps, step: 0.30285E-03 mylbfgs> Energy and RMS force= -1034.174840 0.1406004754E-03 after 1748 steps, step: 0.94401E-04 mylbfgs> Energy and RMS force= -1034.174840 0.1669136907E-03 after 1749 steps, step: 0.12314E-03 mylbfgs> Energy and RMS force= -1034.174840 0.2054162930E-03 after 1750 steps, step: 0.11055E-03 mylbfgs> Energy and RMS force= -1034.174840 0.3392794514E-03 after 1751 steps, step: 0.32204E-03 mylbfgs> Energy and RMS force= -1034.174840 0.1913958623E-03 after 1752 steps, step: 0.21087E-03 mylbfgs> Energy and RMS force= -1034.174840 0.1769592523E-03 after 1753 steps, step: 0.21477E-03 mylbfgs> Energy and RMS force= -1034.174840 0.2140234407E-03 after 1754 steps, step: 0.28109E-03 mylbfgs> Energy and RMS force= -1034.174840 0.3944388300E-03 after 1755 steps, step: 0.33538E-03 mylbfgs> Energy and RMS force= -1034.174840 0.1876068335E-03 after 1756 steps, step: 0.75749E-04 mylbfgs> Energy and RMS force= -1034.174840 0.1498836978E-03 after 1757 steps, step: 0.10951E-03 mylbfgs> Energy and RMS force= -1034.174840 0.1814938019E-03 after 1758 steps, step: 0.99557E-04 mylbfgs> Energy and RMS force= -1034.174840 0.2506292462E-03 after 1759 steps, step: 0.21457E-03 mylbfgs> Energy and RMS force= -1034.174840 0.3129152231E-03 after 1760 steps, step: 0.34893E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1444538553E-03 after 1761 steps, step: 0.91300E-04 mylbfgs> Energy and RMS force= -1034.174841 0.1681728511E-03 after 1762 steps, step: 0.15073E-03 mylbfgs> Energy and RMS force= -1034.174841 0.2041683882E-03 after 1763 steps, step: 0.13779E-03 mylbfgs> Energy and RMS force= -1034.174841 0.4726532104E-03 after 1764 steps, step: 0.33364E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1845948593E-03 after 1765 steps, step: 0.15411E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1513437155E-03 after 1766 steps, step: 0.93075E-04 mylbfgs> Energy and RMS force= -1034.174841 0.2011768729E-03 after 1767 steps, step: 0.15706E-03 mylbfgs> Energy and RMS force= -1034.174841 0.2605848472E-03 after 1768 steps, step: 0.25033E-03 mylbfgs> Energy and RMS force= -1034.174841 0.2680005809E-03 after 1769 steps, step: 0.41685E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1517361208E-03 after 1770 steps, step: 0.13151E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1796668864E-03 after 1771 steps, step: 0.12485E-03 mylbfgs> Energy and RMS force= -1034.174841 0.2122344614E-03 after 1772 steps, step: 0.10963E-03 mylbfgs> Energy and RMS force= -1034.174841 0.2179014962E-03 after 1773 steps, step: 0.24132E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1463759545E-03 after 1774 steps, step: 0.12641E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1539964765E-03 after 1775 steps, step: 0.10967E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1753181080E-03 after 1776 steps, step: 0.11720E-03 mylbfgs> Energy and RMS force= -1034.174841 0.3558997607E-03 after 1777 steps, step: 0.25550E-03 mylbfgs> Energy and RMS force= -1034.174841 0.1360527373E-03 after 1778 steps, step: 0.69458E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1202266532E-03 after 1779 steps, step: 0.76221E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1530382161E-03 after 1780 steps, step: 0.93496E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1838679534E-03 after 1781 steps, step: 0.14688E-03 mylbfgs> Energy and RMS force= -1034.174842 0.3560896856E-03 after 1782 steps, step: 0.28249E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1066070074E-03 after 1783 steps, step: 0.66208E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1009147974E-03 after 1784 steps, step: 0.42510E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1372680496E-03 after 1785 steps, step: 0.10094E-03 mylbfgs> Energy and RMS force= -1034.174842 0.2122080598E-03 after 1786 steps, step: 0.16234E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1562627215E-03 after 1787 steps, step: 0.21812E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1178057626E-03 after 1788 steps, step: 0.93871E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1884529342E-03 after 1789 steps, step: 0.17220E-03 mylbfgs> Energy and RMS force= -1034.174842 0.2149880399E-03 after 1790 steps, step: 0.12432E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1753675938E-03 after 1791 steps, step: 0.12756E-03 mylbfgs> Energy and RMS force= -1034.174842 0.3237810562E-03 after 1792 steps, step: 0.28261E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1623252696E-03 after 1793 steps, step: 0.84231E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1397316037E-03 after 1794 steps, step: 0.53739E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1896719265E-03 after 1795 steps, step: 0.25408E-03 mylbfgs> Energy and RMS force= -1034.174842 0.3231768802E-03 after 1796 steps, step: 0.23297E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1538050297E-03 after 1797 steps, step: 0.44089E-04 mylbfgs> Energy and RMS force= -1034.174842 0.1164246464E-03 after 1798 steps, step: 0.10190E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1599781040E-03 after 1799 steps, step: 0.17398E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1638727291E-03 after 1800 steps, step: 0.19991E-03 mylbfgs> Energy and RMS force= -1034.174842 0.5570542620E-03 after 1801 steps, step: 0.40482E-03 mylbfgs> Energy and RMS force= -1034.174842 0.1381499368E-03 after 1802 steps, step: 0.44500E-04 mylbfgs> Energy and RMS force= -1034.174842 0.9132021250E-04 after 1803 steps, step: 0.68412E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1244979946E-03 after 1804 steps, step: 0.14020E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1479841787E-03 after 1805 steps, step: 0.15194E-03 mylbfgs> Energy and RMS force= -1034.174843 0.5502005717E-03 after 1806 steps, step: 0.49378E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1138760653E-03 after 1807 steps, step: 0.13790E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1006150107E-03 after 1808 steps, step: 0.67427E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1245825110E-03 after 1809 steps, step: 0.14626E-03 mylbfgs> Energy and RMS force= -1034.174843 0.3453244473E-03 after 1810 steps, step: 0.21557E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1312620937E-03 after 1811 steps, step: 0.95776E-04 mylbfgs> Energy and RMS force= -1034.174843 0.9598476442E-04 after 1812 steps, step: 0.10094E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1200491431E-03 after 1813 steps, step: 0.13847E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1811100144E-03 after 1814 steps, step: 0.18355E-03 mylbfgs> Energy and RMS force= -1034.174843 0.2318526701E-03 after 1815 steps, step: 0.32507E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1071026769E-03 after 1816 steps, step: 0.54614E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1169664868E-03 after 1817 steps, step: 0.70312E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1409855153E-03 after 1818 steps, step: 0.69767E-04 mylbfgs> Energy and RMS force= -1034.174843 0.3299520034E-03 after 1819 steps, step: 0.26436E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1181097908E-03 after 1820 steps, step: 0.94923E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1022801022E-03 after 1821 steps, step: 0.99567E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1265154904E-03 after 1822 steps, step: 0.14906E-03 mylbfgs> Energy and RMS force= -1034.174843 0.2234848608E-03 after 1823 steps, step: 0.18693E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1317197717E-03 after 1824 steps, step: 0.16090E-03 mylbfgs> Energy and RMS force= -1034.174843 0.9938935429E-04 after 1825 steps, step: 0.85653E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1551378512E-03 after 1826 steps, step: 0.13330E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1626062706E-03 after 1827 steps, step: 0.10613E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1357132314E-03 after 1828 steps, step: 0.90301E-04 mylbfgs> Energy and RMS force= -1034.174843 0.2496449385E-03 after 1829 steps, step: 0.29472E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1630099083E-03 after 1830 steps, step: 0.14051E-03 mylbfgs> Energy and RMS force= -1034.174843 0.1231681659E-03 after 1831 steps, step: 0.34768E-04 mylbfgs> Energy and RMS force= -1034.174843 0.1257468418E-03 after 1832 steps, step: 0.14750E-03 mylbfgs> Energy and RMS force= -1034.174844 0.2350498377E-03 after 1833 steps, step: 0.15977E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1308912480E-03 after 1834 steps, step: 0.36845E-04 mylbfgs> Energy and RMS force= -1034.174844 0.9946039498E-04 after 1835 steps, step: 0.11990E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1212804115E-03 after 1836 steps, step: 0.11304E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1350103121E-03 after 1837 steps, step: 0.20017E-03 mylbfgs> Energy and RMS force= -1034.174844 0.6892671437E-03 after 1838 steps, step: 0.41189E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1057299771E-03 after 1839 steps, step: 0.13261E-03 mylbfgs> Energy and RMS force= -1034.174844 0.7722924071E-04 after 1840 steps, step: 0.27162E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1017272140E-03 after 1841 steps, step: 0.98228E-04 mylbfgs> Energy and RMS force= -1034.174844 0.2323509958E-03 after 1842 steps, step: 0.14116E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1113725037E-03 after 1843 steps, step: 0.32787E-04 mylbfgs> Energy and RMS force= -1034.174844 0.7998307391E-04 after 1844 steps, step: 0.80283E-04 mylbfgs> Energy and RMS force= -1034.174844 0.9869509239E-04 after 1845 steps, step: 0.82515E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1145065408E-03 after 1846 steps, step: 0.13617E-03 mylbfgs> Energy and RMS force= -1034.174844 0.4259118328E-03 after 1847 steps, step: 0.28943E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1058929027E-03 after 1848 steps, step: 0.24152E-04 mylbfgs> Energy and RMS force= -1034.174844 0.6795452674E-04 after 1849 steps, step: 0.24617E-04 mylbfgs> Energy and RMS force= -1034.174844 0.8282432816E-04 after 1850 steps, step: 0.57820E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1096849931E-03 after 1851 steps, step: 0.10279E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1904789984E-03 after 1852 steps, step: 0.24196E-03 mylbfgs> Energy and RMS force= -1034.174844 0.7946374354E-04 after 1853 steps, step: 0.24767E-04 mylbfgs> Energy and RMS force= -1034.174844 0.9017875721E-04 after 1854 steps, step: 0.23238E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1123469228E-03 after 1855 steps, step: 0.68407E-04 mylbfgs> Energy and RMS force= -1034.174844 0.3521381811E-03 after 1856 steps, step: 0.19074E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1044612444E-03 after 1857 steps, step: 0.38807E-04 mylbfgs> Energy and RMS force= -1034.174844 0.7376018954E-04 after 1858 steps, step: 0.45253E-04 mylbfgs> Energy and RMS force= -1034.174844 0.9709058737E-04 after 1859 steps, step: 0.10952E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1230205939E-03 after 1860 steps, step: 0.12877E-03 mylbfgs> Energy and RMS force= -1034.174844 0.2425260245E-03 after 1861 steps, step: 0.28931E-03 mylbfgs> Energy and RMS force= -1034.174844 0.8784554158E-04 after 1862 steps, step: 0.38079E-04 mylbfgs> Energy and RMS force= -1034.174844 0.8908848944E-04 after 1863 steps, step: 0.33307E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1115710316E-03 after 1864 steps, step: 0.56216E-04 mylbfgs> Energy and RMS force= -1034.174844 0.2504631712E-03 after 1865 steps, step: 0.14836E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1066587034E-03 after 1866 steps, step: 0.10434E-03 mylbfgs> Energy and RMS force= -1034.174844 0.8080342167E-04 after 1867 steps, step: 0.10319E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1000860255E-03 after 1868 steps, step: 0.11819E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1407809419E-03 after 1869 steps, step: 0.16660E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1720023587E-03 after 1870 steps, step: 0.26541E-03 mylbfgs> Energy and RMS force= -1034.174844 0.9740921118E-04 after 1871 steps, step: 0.69960E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1111308173E-03 after 1872 steps, step: 0.83714E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1416112899E-03 after 1873 steps, step: 0.77284E-04 mylbfgs> Energy and RMS force= -1034.174844 0.1597125484E-03 after 1874 steps, step: 0.21192E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1222956972E-03 after 1875 steps, step: 0.16396E-03 mylbfgs> Energy and RMS force= -1034.174844 0.1105776437E-03 after 1876 steps, step: 0.15369E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1242357534E-03 after 1877 steps, step: 0.12322E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1375803779E-03 after 1878 steps, step: 0.13690E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1093228292E-03 after 1879 steps, step: 0.83189E-04 mylbfgs> Energy and RMS force= -1034.174845 0.9038264382E-04 after 1880 steps, step: 0.32860E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1059652655E-03 after 1881 steps, step: 0.49114E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1341076235E-03 after 1882 steps, step: 0.11425E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1036689719E-03 after 1883 steps, step: 0.13153E-03 mylbfgs> Energy and RMS force= -1034.174845 0.9820809265E-04 after 1884 steps, step: 0.15872E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1038627514E-03 after 1885 steps, step: 0.93199E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1043210066E-03 after 1886 steps, step: 0.98164E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1576657562E-03 after 1887 steps, step: 0.12821E-03 mylbfgs> Energy and RMS force= -1034.174845 0.9183654079E-04 after 1888 steps, step: 0.35593E-04 mylbfgs> Energy and RMS force= -1034.174845 0.9378600305E-04 after 1889 steps, step: 0.48695E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1108487589E-03 after 1890 steps, step: 0.95084E-04 mylbfgs> Energy and RMS force= -1034.174845 0.2261884174E-03 after 1891 steps, step: 0.21062E-03 mylbfgs> Energy and RMS force= -1034.174845 0.9050227943E-04 after 1892 steps, step: 0.55264E-04 mylbfgs> Energy and RMS force= -1034.174845 0.7824857240E-04 after 1893 steps, step: 0.57093E-04 mylbfgs> Energy and RMS force= -1034.174845 0.9782639062E-04 after 1894 steps, step: 0.84237E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1286432522E-03 after 1895 steps, step: 0.11906E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1642340396E-03 after 1896 steps, step: 0.20135E-03 mylbfgs> Energy and RMS force= -1034.174845 0.8095282312E-04 after 1897 steps, step: 0.38456E-04 mylbfgs> Energy and RMS force= -1034.174845 0.9869221485E-04 after 1898 steps, step: 0.65113E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1212257115E-03 after 1899 steps, step: 0.10064E-03 mylbfgs> Energy and RMS force= -1034.174845 0.2901244686E-03 after 1900 steps, step: 0.28313E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1054981003E-03 after 1901 steps, step: 0.10771E-03 mylbfgs> Energy and RMS force= -1034.174845 0.8078376740E-04 after 1902 steps, step: 0.74925E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1032500536E-03 after 1903 steps, step: 0.12047E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1177738042E-03 after 1904 steps, step: 0.15103E-03 mylbfgs> Energy and RMS force= -1034.174845 0.3218901072E-03 after 1905 steps, step: 0.31406E-03 mylbfgs> Energy and RMS force= -1034.174845 0.8086840615E-04 after 1906 steps, step: 0.70308E-04 mylbfgs> Energy and RMS force= -1034.174845 0.7033321256E-04 after 1907 steps, step: 0.27014E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1005480756E-03 after 1908 steps, step: 0.54283E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1611210348E-03 after 1909 steps, step: 0.13991E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1220586697E-03 after 1910 steps, step: 0.20777E-03 mylbfgs> Energy and RMS force= -1034.174845 0.9281472777E-04 after 1911 steps, step: 0.18173E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1759439267E-03 after 1912 steps, step: 0.29657E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1462387690E-03 after 1913 steps, step: 0.13168E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1194260376E-03 after 1914 steps, step: 0.42918E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1591561670E-03 after 1915 steps, step: 0.19512E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1859648038E-03 after 1916 steps, step: 0.17085E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1302404416E-03 after 1917 steps, step: 0.55520E-04 mylbfgs> Energy and RMS force= -1034.174845 0.1053048450E-03 after 1918 steps, step: 0.31553E-03 mylbfgs> Energy and RMS force= -1034.174845 0.1168502951E-03 after 1919 steps, step: 0.15670E-03 mylbfgs> Energy and RMS force= -1034.174845 0.3842922374E-03 after 1920 steps, step: 0.48265E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1010132724E-03 after 1921 steps, step: 0.42741E-04 mylbfgs> Energy and RMS force= -1034.174846 0.8601600886E-04 after 1922 steps, step: 0.54433E-04 mylbfgs> Energy and RMS force= -1034.174846 0.1133133046E-03 after 1923 steps, step: 0.10893E-03 mylbfgs> Energy and RMS force= -1034.174846 0.2533389626E-03 after 1924 steps, step: 0.21683E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1282334073E-03 after 1925 steps, step: 0.14870E-03 mylbfgs> Energy and RMS force= -1034.174846 0.9687983540E-04 after 1926 steps, step: 0.22167E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1166535156E-03 after 1927 steps, step: 0.19346E-03 mylbfgs> Energy and RMS force= -1034.174846 0.2281820877E-03 after 1928 steps, step: 0.30668E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1172367050E-03 after 1929 steps, step: 0.17212E-03 mylbfgs> Energy and RMS force= -1034.174846 0.9703960681E-04 after 1930 steps, step: 0.63952E-04 mylbfgs> Energy and RMS force= -1034.174846 0.1354869738E-03 after 1931 steps, step: 0.11831E-03 mylbfgs> Energy and RMS force= -1034.174846 0.2218294106E-03 after 1932 steps, step: 0.22505E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1358149273E-03 after 1933 steps, step: 0.13439E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1194580090E-03 after 1934 steps, step: 0.34199E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1415632947E-03 after 1935 steps, step: 0.22587E-03 mylbfgs> Energy and RMS force= -1034.174846 0.2786362106E-03 after 1936 steps, step: 0.57238E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1244904718E-03 after 1937 steps, step: 0.10783E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1154350052E-03 after 1938 steps, step: 0.89971E-04 mylbfgs> Energy and RMS force= -1034.174846 0.1361228596E-03 after 1939 steps, step: 0.15186E-03 mylbfgs> Energy and RMS force= -1034.174846 0.3062930196E-03 after 1940 steps, step: 0.35508E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1386393197E-03 after 1941 steps, step: 0.13611E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1100400887E-03 after 1942 steps, step: 0.20835E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1324044729E-03 after 1943 steps, step: 0.23962E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1634897241E-03 after 1944 steps, step: 0.32415E-03 mylbfgs> Energy and RMS force= -1034.174846 0.3957447247E-03 after 1945 steps, step: 0.61727E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1082311264E-03 after 1946 steps, step: 0.18503E-03 mylbfgs> Energy and RMS force= -1034.174846 0.9518855766E-04 after 1947 steps, step: 0.77941E-04 mylbfgs> Energy and RMS force= -1034.174846 0.1240087108E-03 after 1948 steps, step: 0.11477E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1887296876E-03 after 1949 steps, step: 0.27106E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1719945516E-03 after 1950 steps, step: 0.47656E-03 mylbfgs> Energy and RMS force= -1034.174846 0.1029130022E-03 after 1951 steps, step: 0.16545E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1280594110E-03 after 1952 steps, step: 0.25997E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1598793156E-03 after 1953 steps, step: 0.17347E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1606061271E-03 after 1954 steps, step: 0.31875E-03 mylbfgs> Energy and RMS force= -1034.174847 0.2383570969E-03 after 1955 steps, step: 0.21591E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1436561434E-03 after 1956 steps, step: 0.64229E-04 mylbfgs> Energy and RMS force= -1034.174847 0.1432215190E-03 after 1957 steps, step: 0.12755E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1662662641E-03 after 1958 steps, step: 0.26567E-03 mylbfgs> Energy and RMS force= -1034.174847 0.3862513216E-03 after 1959 steps, step: 0.68085E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1345291670E-03 after 1960 steps, step: 0.13996E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1140466439E-03 after 1961 steps, step: 0.10680E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1439215076E-03 after 1962 steps, step: 0.21672E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1763318272E-03 after 1963 steps, step: 0.27586E-03 mylbfgs> Energy and RMS force= -1034.174847 0.3247505371E-03 after 1964 steps, step: 0.55303E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1156677264E-03 after 1965 steps, step: 0.77916E-04 mylbfgs> Energy and RMS force= -1034.174847 0.1172425042E-03 after 1966 steps, step: 0.47665E-04 mylbfgs> Energy and RMS force= -1034.174847 0.1522776873E-03 after 1967 steps, step: 0.13928E-03 mylbfgs> Energy and RMS force= -1034.174847 0.2667356465E-03 after 1968 steps, step: 0.35927E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1586511847E-03 after 1969 steps, step: 0.45507E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1195289653E-03 after 1970 steps, step: 0.24502E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1903350681E-03 after 1971 steps, step: 0.36398E-03 mylbfgs> Energy and RMS force= -1034.174847 0.2185098854E-03 after 1972 steps, step: 0.26809E-03 mylbfgs> Energy and RMS force= -1034.174847 0.1694060321E-03 after 1973 steps, step: 0.13835E-03 mylbfgs> Energy and RMS force= -1034.174847 0.2183932877E-03 after 1974 steps, step: 0.45045E-03 mylbfgs> Energy and RMS force= -1034.174848 0.2416982204E-03 after 1975 steps, step: 0.26256E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1552847323E-03 after 1976 steps, step: 0.58606E-04 mylbfgs> Energy and RMS force= -1034.174848 0.1191358992E-03 after 1977 steps, step: 0.35304E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1322576811E-03 after 1978 steps, step: 0.23466E-03 mylbfgs> Energy and RMS force= -1034.174848 0.3032690087E-03 after 1979 steps, step: 0.44747E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1106520942E-03 after 1980 steps, step: 0.28773E-03 mylbfgs> Energy and RMS force= -1034.174848 0.9432689364E-04 after 1981 steps, step: 0.68990E-04 mylbfgs> Energy and RMS force= -1034.174848 0.1364223280E-03 after 1982 steps, step: 0.15104E-03 mylbfgs> Energy and RMS force= -1034.174848 0.3074988817E-03 after 1983 steps, step: 0.35192E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1357488258E-03 after 1984 steps, step: 0.10679E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1086192879E-03 after 1985 steps, step: 0.27410E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1379636697E-03 after 1986 steps, step: 0.31188E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1576338131E-03 after 1987 steps, step: 0.43729E-03 mylbfgs> Energy and RMS force= -1034.174848 0.7513553077E-03 after 1988 steps, step: 0.99287E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1395123037E-03 after 1989 steps, step: 0.32152E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1073933107E-03 after 1990 steps, step: 0.86883E-04 mylbfgs> Energy and RMS force= -1034.174848 0.1454078093E-03 after 1991 steps, step: 0.20563E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1876625126E-03 after 1992 steps, step: 0.37951E-03 mylbfgs> Energy and RMS force= -1034.174848 0.5213438704E-03 after 1993 steps, step: 0.12348E-02 mylbfgs> Energy and RMS force= -1034.174848 0.1573249126E-03 after 1994 steps, step: 0.10348E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1411111068E-03 after 1995 steps, step: 0.14680E-03 mylbfgs> Energy and RMS force= -1034.174848 0.1805525528E-03 after 1996 steps, step: 0.39641E-03 mylbfgs> Energy and RMS force= -1034.174849 0.3150785380E-03 after 1997 steps, step: 0.58799E-03 mylbfgs> Energy and RMS force= -1034.174849 0.1844770410E-03 after 1998 steps, step: 0.63256E-03 mylbfgs> Energy and RMS force= -1034.174849 0.1392991634E-03 after 1999 steps, step: 0.19650E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2195623539E-03 after 2000 steps, step: 0.29331E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2570110478E-03 after 2001 steps, step: 0.37139E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2026141934E-03 after 2002 steps, step: 0.32367E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2850041099E-03 after 2003 steps, step: 0.10458E-02 mylbfgs> Energy and RMS force= -1034.174849 0.2702790454E-03 after 2004 steps, step: 0.44030E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2244568053E-03 after 2005 steps, step: 0.13191E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2827917156E-03 after 2006 steps, step: 0.92225E-03 mylbfgs> Energy and RMS force= -1034.174849 0.3558272082E-03 after 2007 steps, step: 0.60056E-03 mylbfgs> Energy and RMS force= -1034.174849 0.2201751282E-03 after 2008 steps, step: 0.53597E-04 mylbfgs> Energy and RMS force= -1034.174850 0.1637551829E-03 after 2009 steps, step: 0.49828E-03 mylbfgs> Energy and RMS force= -1034.174850 0.1972475478E-03 after 2010 steps, step: 0.52076E-03 mylbfgs> Energy and RMS force= -1034.174850 0.3207954184E-03 after 2011 steps, step: 0.10068E-02 mylbfgs> Energy and RMS force= -1034.174850 0.5778212890E-03 after 2012 steps, step: 0.13961E-02 mylbfgs> Energy and RMS force= -1034.174850 0.1776018813E-03 after 2013 steps, step: 0.35827E-03 mylbfgs> Energy and RMS force= -1034.174850 0.1584571459E-03 after 2014 steps, step: 0.16377E-03 mylbfgs> Energy and RMS force= -1034.174850 0.2321588796E-03 after 2015 steps, step: 0.24661E-03 mylbfgs> Energy and RMS force= -1034.174850 0.4401869367E-03 after 2016 steps, step: 0.72787E-03 mylbfgs> Energy and RMS force= -1034.174850 0.2391720406E-03 after 2017 steps, step: 0.56883E-03 mylbfgs> Energy and RMS force= -1034.174850 0.1904524361E-03 after 2018 steps, step: 0.75354E-03 mylbfgs> Energy and RMS force= -1034.174850 0.2302812107E-03 after 2019 steps, step: 0.56156E-03 mylbfgs> Energy and RMS force= -1034.174850 0.3512871973E-03 after 2020 steps, step: 0.10418E-02 mylbfgs> Energy and RMS force= -1034.174851 0.3065991791E-03 after 2021 steps, step: 0.45928E-03 mylbfgs> Energy and RMS force= -1034.174851 0.2139214330E-03 after 2022 steps, step: 0.14895E-03 mylbfgs> Energy and RMS force= -1034.174851 0.1928695957E-03 after 2023 steps, step: 0.10068E-03 mylbfgs> Energy and RMS force= -1034.174851 0.2550158744E-03 after 2024 steps, step: 0.32081E-03 mylbfgs> Energy and RMS force= -1034.174851 0.4070675528E-03 after 2025 steps, step: 0.80331E-03 mylbfgs> Energy and RMS force= -1034.174851 0.1938862616E-03 after 2026 steps, step: 0.40246E-03 mylbfgs> Energy and RMS force= -1034.174851 0.1923837556E-03 after 2027 steps, step: 0.34743E-03 mylbfgs> Energy and RMS force= -1034.174851 0.2271022641E-03 after 2028 steps, step: 0.47383E-03 mylbfgs> Energy and RMS force= -1034.174851 0.5695511001E-03 after 2029 steps, step: 0.81639E-03 mylbfgs> Energy and RMS force= -1034.174851 0.2082123707E-03 after 2030 steps, step: 0.17942E-03 mylbfgs> Energy and RMS force= -1034.174851 0.1599399635E-03 after 2031 steps, step: 0.87967E-04 mylbfgs> Energy and RMS force= -1034.174851 0.2013219949E-03 after 2032 steps, step: 0.11383E-03 mylbfgs> Energy and RMS force= -1034.174851 0.2910175531E-03 after 2033 steps, step: 0.37099E-03 mylbfgs> Energy and RMS force= -1034.174851 0.4533143346E-03 after 2034 steps, step: 0.90826E-03 mylbfgs> Energy and RMS force= -1034.174851 0.1960596143E-03 after 2035 steps, step: 0.22852E-03 mylbfgs> Energy and RMS force= -1034.174851 0.1797218655E-03 after 2036 steps, step: 0.26857E-03 mylbfgs> Energy and RMS force= -1034.174852 0.2168034683E-03 after 2037 steps, step: 0.31222E-03 mylbfgs> Energy and RMS force= -1034.174852 0.4158381222E-03 after 2038 steps, step: 0.66106E-03 mylbfgs> Energy and RMS force= -1034.174852 0.2096897235E-03 after 2039 steps, step: 0.29139E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1700522216E-03 after 2040 steps, step: 0.88859E-04 mylbfgs> Energy and RMS force= -1034.174852 0.1749926173E-03 after 2041 steps, step: 0.11974E-03 mylbfgs> Energy and RMS force= -1034.174852 0.2027978231E-03 after 2042 steps, step: 0.32252E-03 mylbfgs> Energy and RMS force= -1034.174852 0.5680879919E-03 after 2043 steps, step: 0.73283E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1617362508E-03 after 2044 steps, step: 0.56749E-04 mylbfgs> Energy and RMS force= -1034.174852 0.1330788730E-03 after 2045 steps, step: 0.91055E-04 mylbfgs> Energy and RMS force= -1034.174852 0.1787602012E-03 after 2046 steps, step: 0.30812E-03 mylbfgs> Energy and RMS force= -1034.174852 0.2149934087E-03 after 2047 steps, step: 0.39879E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1066223981E-02 after 2048 steps, step: 0.10677E-02 mylbfgs> Energy and RMS force= -1034.174852 0.1659666196E-03 after 2049 steps, step: 0.35680E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1267091807E-03 after 2050 steps, step: 0.21514E-04 mylbfgs> Energy and RMS force= -1034.174852 0.1611471188E-03 after 2051 steps, step: 0.17849E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1845877372E-03 after 2052 steps, step: 0.27385E-03 mylbfgs> Energy and RMS force= -1034.174852 0.7644826216E-03 after 2053 steps, step: 0.80473E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1340271148E-03 after 2054 steps, step: 0.17840E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1101445462E-03 after 2055 steps, step: 0.40701E-04 mylbfgs> Energy and RMS force= -1034.174852 0.1517903876E-03 after 2056 steps, step: 0.19623E-03 mylbfgs> Energy and RMS force= -1034.174852 0.2595118923E-03 after 2057 steps, step: 0.25009E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1899316481E-03 after 2058 steps, step: 0.37412E-03 mylbfgs> Energy and RMS force= -1034.174852 0.1414927830E-03 after 2059 steps, step: 0.23357E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1904011926E-03 after 2060 steps, step: 0.20041E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1838419840E-03 after 2061 steps, step: 0.15642E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1678115343E-03 after 2062 steps, step: 0.20119E-03 mylbfgs> Energy and RMS force= -1034.174853 0.2937373624E-03 after 2063 steps, step: 0.33374E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1550814936E-03 after 2064 steps, step: 0.17496E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1409632887E-03 after 2065 steps, step: 0.64688E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1608283078E-03 after 2066 steps, step: 0.21398E-03 mylbfgs> Energy and RMS force= -1034.174853 0.3279184562E-03 after 2067 steps, step: 0.28904E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1574569614E-03 after 2068 steps, step: 0.67952E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1174726893E-03 after 2069 steps, step: 0.12672E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1459505219E-03 after 2070 steps, step: 0.14438E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1558953954E-03 after 2071 steps, step: 0.23886E-03 mylbfgs> Energy and RMS force= -1034.174853 0.8383428981E-03 after 2072 steps, step: 0.55128E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1227810269E-03 after 2073 steps, step: 0.18330E-03 mylbfgs> Energy and RMS force= -1034.174853 0.9519737608E-04 after 2074 steps, step: 0.17429E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1143975325E-03 after 2075 steps, step: 0.12866E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1260065506E-03 after 2076 steps, step: 0.17523E-03 mylbfgs> Energy and RMS force= -1034.174853 0.2331860211E-03 after 2077 steps, step: 0.37179E-03 mylbfgs> Energy and RMS force= -1034.174853 0.2075287509E-03 after 2078 steps, step: 0.46873E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1042087977E-03 after 2079 steps, step: 0.68876E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1087782007E-03 after 2080 steps, step: 0.31415E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1574271206E-03 after 2081 steps, step: 0.11962E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1404354081E-03 after 2082 steps, step: 0.23709E-03 mylbfgs> Energy and RMS force= -1034.174853 0.2150941738E-03 after 2083 steps, step: 0.36765E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1910488456E-03 after 2084 steps, step: 0.37128E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1204806643E-03 after 2085 steps, step: 0.80496E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1194322317E-03 after 2086 steps, step: 0.19166E-03 mylbfgs> Energy and RMS force= -1034.174853 0.2008970194E-03 after 2087 steps, step: 0.23185E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1555431638E-03 after 2088 steps, step: 0.34550E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1261509194E-03 after 2089 steps, step: 0.19288E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1230049471E-03 after 2090 steps, step: 0.20354E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1409061809E-03 after 2091 steps, step: 0.13097E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1380441600E-03 after 2092 steps, step: 0.16034E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1796640012E-03 after 2093 steps, step: 0.16327E-03 mylbfgs> Energy and RMS force= -1034.174853 0.1121601276E-03 after 2094 steps, step: 0.73401E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1052682841E-03 after 2095 steps, step: 0.82909E-04 mylbfgs> Energy and RMS force= -1034.174853 0.1455075827E-03 after 2096 steps, step: 0.14812E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1919723911E-03 after 2097 steps, step: 0.26179E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1128833877E-03 after 2098 steps, step: 0.73243E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1236192851E-03 after 2099 steps, step: 0.12045E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1339703659E-03 after 2100 steps, step: 0.12849E-03 mylbfgs> Energy and RMS force= -1034.174854 0.3935874230E-03 after 2101 steps, step: 0.36308E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1220725930E-03 after 2102 steps, step: 0.93216E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1019131798E-03 after 2103 steps, step: 0.44389E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1322513057E-03 after 2104 steps, step: 0.13590E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1655499721E-03 after 2105 steps, step: 0.18366E-03 mylbfgs> Energy and RMS force= -1034.174854 0.3589206072E-03 after 2106 steps, step: 0.50356E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1197061387E-03 after 2107 steps, step: 0.28465E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1192226606E-03 after 2108 steps, step: 0.27089E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1517650514E-03 after 2109 steps, step: 0.12610E-03 mylbfgs> Energy and RMS force= -1034.174854 0.4071143866E-03 after 2110 steps, step: 0.33142E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1535390158E-03 after 2111 steps, step: 0.10478E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1127994246E-03 after 2112 steps, step: 0.13049E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1334536522E-03 after 2113 steps, step: 0.18628E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1393860800E-03 after 2114 steps, step: 0.20836E-03 mylbfgs> Energy and RMS force= -1034.174854 0.5297881654E-03 after 2115 steps, step: 0.44333E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1116096692E-03 after 2116 steps, step: 0.89287E-04 mylbfgs> Energy and RMS force= -1034.174854 0.8721023198E-04 after 2117 steps, step: 0.45086E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1172222259E-03 after 2118 steps, step: 0.97829E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1529984965E-03 after 2119 steps, step: 0.18991E-03 mylbfgs> Energy and RMS force= -1034.174854 0.3375160876E-03 after 2120 steps, step: 0.46544E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1046515744E-03 after 2121 steps, step: 0.44239E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1004252122E-03 after 2122 steps, step: 0.47615E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1386588729E-03 after 2123 steps, step: 0.12861E-03 mylbfgs> Energy and RMS force= -1034.174854 0.3447499663E-03 after 2124 steps, step: 0.23922E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1406497789E-03 after 2125 steps, step: 0.93631E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1035185525E-03 after 2126 steps, step: 0.89439E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1284038554E-03 after 2127 steps, step: 0.12177E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1406260988E-03 after 2128 steps, step: 0.20803E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1730875807E-03 after 2129 steps, step: 0.37967E-03 mylbfgs> Energy and RMS force= -1034.174854 0.9185677504E-03 after 2130 steps, step: 0.80837E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1040972840E-03 after 2131 steps, step: 0.40289E-03 mylbfgs> Energy and RMS force= -1034.174854 0.8808983248E-04 after 2132 steps, step: 0.28872E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1273166037E-03 after 2133 steps, step: 0.12844E-03 mylbfgs> Energy and RMS force= -1034.174854 0.3838694379E-03 after 2134 steps, step: 0.21752E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1513946499E-03 after 2135 steps, step: 0.70484E-04 mylbfgs> Energy and RMS force= -1034.174854 0.1062602364E-03 after 2136 steps, step: 0.15249E-03 mylbfgs> Energy and RMS force= -1034.174854 0.1320443724E-03 after 2137 steps, step: 0.24014E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1345095978E-03 after 2138 steps, step: 0.25676E-03 mylbfgs> Energy and RMS force= -1034.174855 0.2943183187E-03 after 2139 steps, step: 0.59347E-03 mylbfgs> Energy and RMS force= -1034.174855 0.2182755941E-03 after 2140 steps, step: 0.44628E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1081492688E-03 after 2141 steps, step: 0.18946E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1146944149E-03 after 2142 steps, step: 0.10793E-03 mylbfgs> Energy and RMS force= -1034.174855 0.2168504647E-03 after 2143 steps, step: 0.15872E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1445442570E-03 after 2144 steps, step: 0.19696E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1215923382E-03 after 2145 steps, step: 0.44283E-03 mylbfgs> Energy and RMS force= -1034.174855 0.3003038832E-03 after 2146 steps, step: 0.34266E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1374980902E-03 after 2147 steps, step: 0.83430E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1063309881E-03 after 2148 steps, step: 0.49290E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1331044183E-03 after 2149 steps, step: 0.88502E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1427364693E-03 after 2150 steps, step: 0.15447E-03 mylbfgs> Energy and RMS force= -1034.174855 0.5990194725E-03 after 2151 steps, step: 0.42943E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1135336453E-03 after 2152 steps, step: 0.49985E-04 mylbfgs> Energy and RMS force= -1034.174855 0.8822116891E-04 after 2153 steps, step: 0.47461E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1113325611E-03 after 2154 steps, step: 0.19303E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1759538164E-03 after 2155 steps, step: 0.21398E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1569532359E-03 after 2156 steps, step: 0.37946E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1176731533E-03 after 2157 steps, step: 0.82209E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1264662943E-03 after 2158 steps, step: 0.56193E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1797943561E-03 after 2159 steps, step: 0.12277E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1178788731E-03 after 2160 steps, step: 0.15776E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1120594811E-03 after 2161 steps, step: 0.24653E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1883566178E-03 after 2162 steps, step: 0.25793E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1189031305E-03 after 2163 steps, step: 0.10144E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1019139791E-03 after 2164 steps, step: 0.10116E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1151439086E-03 after 2165 steps, step: 0.10243E-03 mylbfgs> Energy and RMS force= -1034.174855 0.2508244680E-03 after 2166 steps, step: 0.21408E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1116072149E-03 after 2167 steps, step: 0.10005E-03 mylbfgs> Energy and RMS force= -1034.174855 0.9292004204E-04 after 2168 steps, step: 0.69187E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1019119654E-03 after 2169 steps, step: 0.12335E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1133536611E-03 after 2170 steps, step: 0.17019E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1837729940E-03 after 2171 steps, step: 0.29613E-03 mylbfgs> Energy and RMS force= -1034.174855 0.9946977543E-04 after 2172 steps, step: 0.87942E-04 mylbfgs> Energy and RMS force= -1034.174855 0.9493280056E-04 after 2173 steps, step: 0.29379E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1342796814E-03 after 2174 steps, step: 0.62924E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1413319900E-03 after 2175 steps, step: 0.11880E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1121803447E-03 after 2176 steps, step: 0.10852E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1620405429E-03 after 2177 steps, step: 0.24275E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1363752262E-03 after 2178 steps, step: 0.11086E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1029623096E-03 after 2179 steps, step: 0.22505E-04 mylbfgs> Energy and RMS force= -1034.174855 0.9945518103E-04 after 2180 steps, step: 0.11303E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1196122198E-03 after 2181 steps, step: 0.90608E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1114089723E-03 after 2182 steps, step: 0.80463E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1911652140E-03 after 2183 steps, step: 0.21101E-03 mylbfgs> Energy and RMS force= -1034.174855 0.1109833349E-03 after 2184 steps, step: 0.80385E-04 mylbfgs> Energy and RMS force= -1034.174855 0.7826809130E-04 after 2185 steps, step: 0.27752E-04 mylbfgs> Energy and RMS force= -1034.174855 0.7411031055E-04 after 2186 steps, step: 0.52072E-04 mylbfgs> Energy and RMS force= -1034.174855 0.1178236009E-03 after 2187 steps, step: 0.10814E-03 mylbfgs> Energy and RMS force= -1034.174856 0.8988411810E-04 after 2188 steps, step: 0.12460E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1105707059E-03 after 2189 steps, step: 0.16569E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1138249438E-03 after 2190 steps, step: 0.16148E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9178598082E-04 after 2191 steps, step: 0.15452E-04 mylbfgs> Energy and RMS force= -1034.174856 0.8600641714E-04 after 2192 steps, step: 0.48771E-04 mylbfgs> Energy and RMS force= -1034.174856 0.2073939954E-03 after 2193 steps, step: 0.12269E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1159100058E-03 after 2194 steps, step: 0.74549E-04 mylbfgs> Energy and RMS force= -1034.174856 0.9196605817E-04 after 2195 steps, step: 0.15839E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1022557707E-03 after 2196 steps, step: 0.13904E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1053196809E-03 after 2197 steps, step: 0.19331E-03 mylbfgs> Energy and RMS force= -1034.174856 0.3764611025E-03 after 2198 steps, step: 0.33326E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1066433882E-03 after 2199 steps, step: 0.41150E-04 mylbfgs> Energy and RMS force= -1034.174856 0.6867501060E-04 after 2200 steps, step: 0.48178E-04 mylbfgs> Energy and RMS force= -1034.174856 0.8889879539E-04 after 2201 steps, step: 0.97075E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1422793447E-03 after 2202 steps, step: 0.14980E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9671812145E-04 after 2203 steps, step: 0.18632E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1694778701E-03 after 2204 steps, step: 0.21929E-03 mylbfgs> Energy and RMS force= -1034.174856 0.8366665828E-04 after 2205 steps, step: 0.48159E-04 mylbfgs> Energy and RMS force= -1034.174856 0.8036104454E-04 after 2206 steps, step: 0.15445E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1261897197E-03 after 2207 steps, step: 0.43864E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1809033899E-03 after 2208 steps, step: 0.13479E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9329360211E-04 after 2209 steps, step: 0.51551E-04 mylbfgs> Energy and RMS force= -1034.174856 0.8094258373E-04 after 2210 steps, step: 0.13150E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9718819983E-04 after 2211 steps, step: 0.96711E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1593606833E-03 after 2212 steps, step: 0.21715E-03 mylbfgs> Energy and RMS force= -1034.174856 0.2684548494E-03 after 2213 steps, step: 0.29354E-03 mylbfgs> Energy and RMS force= -1034.174856 0.7901092018E-04 after 2214 steps, step: 0.11582E-03 mylbfgs> Energy and RMS force= -1034.174856 0.7034276040E-04 after 2215 steps, step: 0.37203E-04 mylbfgs> Energy and RMS force= -1034.174856 0.9761129532E-04 after 2216 steps, step: 0.22280E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1235918331E-03 after 2217 steps, step: 0.10244E-03 mylbfgs> Energy and RMS force= -1034.174856 0.3391600793E-03 after 2218 steps, step: 0.30982E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9168120135E-04 after 2219 steps, step: 0.39934E-04 mylbfgs> Energy and RMS force= -1034.174856 0.7269711317E-04 after 2220 steps, step: 0.58649E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1017039463E-03 after 2221 steps, step: 0.13129E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1620386164E-03 after 2222 steps, step: 0.14053E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1163233441E-03 after 2223 steps, step: 0.16206E-03 mylbfgs> Energy and RMS force= -1034.174856 0.8355349142E-04 after 2224 steps, step: 0.84223E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1396683447E-03 after 2225 steps, step: 0.12216E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1333219002E-03 after 2226 steps, step: 0.11180E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1065988911E-03 after 2227 steps, step: 0.81726E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1603063210E-03 after 2228 steps, step: 0.29201E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1746797036E-03 after 2229 steps, step: 0.19097E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1005026010E-03 after 2230 steps, step: 0.28521E-04 mylbfgs> Energy and RMS force= -1034.174856 0.7697319601E-04 after 2231 steps, step: 0.30446E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1003098279E-03 after 2232 steps, step: 0.64342E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1791555117E-03 after 2233 steps, step: 0.16665E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1291027566E-03 after 2234 steps, step: 0.25888E-03 mylbfgs> Energy and RMS force= -1034.174856 0.8267847075E-04 after 2235 steps, step: 0.70573E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1000006619E-03 after 2236 steps, step: 0.14690E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1668145759E-03 after 2237 steps, step: 0.14211E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1204821141E-03 after 2238 steps, step: 0.16390E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1375531235E-03 after 2239 steps, step: 0.22038E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1464149046E-03 after 2240 steps, step: 0.13856E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1010857767E-03 after 2241 steps, step: 0.14931E-04 mylbfgs> Energy and RMS force= -1034.174856 0.9279028582E-04 after 2242 steps, step: 0.67679E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1281394842E-03 after 2243 steps, step: 0.15151E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1472326882E-03 after 2244 steps, step: 0.27744E-03 mylbfgs> Energy and RMS force= -1034.174856 0.1017194050E-03 after 2245 steps, step: 0.12465E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9314842684E-04 after 2246 steps, step: 0.70926E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1062091030E-03 after 2247 steps, step: 0.94798E-04 mylbfgs> Energy and RMS force= -1034.174856 0.2196692780E-03 after 2248 steps, step: 0.17128E-03 mylbfgs> Energy and RMS force= -1034.174856 0.9901147325E-04 after 2249 steps, step: 0.77598E-04 mylbfgs> Energy and RMS force= -1034.174856 0.8054919778E-04 after 2250 steps, step: 0.64327E-04 mylbfgs> Energy and RMS force= -1034.174856 0.9325868072E-04 after 2251 steps, step: 0.94452E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1090027188E-03 after 2252 steps, step: 0.16251E-03 mylbfgs> Energy and RMS force= -1034.174856 0.3792613805E-03 after 2253 steps, step: 0.33879E-03 mylbfgs> Energy and RMS force= -1034.174856 0.8541403467E-04 after 2254 steps, step: 0.34275E-04 mylbfgs> Energy and RMS force= -1034.174856 0.7326029330E-04 after 2255 steps, step: 0.16134E-04 mylbfgs> Energy and RMS force= -1034.174856 0.9855085153E-04 after 2256 steps, step: 0.89517E-04 mylbfgs> Energy and RMS force= -1034.174856 0.1968762920E-03 after 2257 steps, step: 0.14693E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1078615484E-03 after 2258 steps, step: 0.13474E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9027653044E-04 after 2259 steps, step: 0.14251E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1224624807E-03 after 2260 steps, step: 0.15917E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1794000022E-03 after 2261 steps, step: 0.24006E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1102532269E-03 after 2262 steps, step: 0.91358E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1047753770E-03 after 2263 steps, step: 0.10162E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1258758243E-03 after 2264 steps, step: 0.12363E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2265388700E-03 after 2265 steps, step: 0.32323E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1161801147E-03 after 2266 steps, step: 0.13525E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1005650752E-03 after 2267 steps, step: 0.75467E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1213338124E-03 after 2268 steps, step: 0.15740E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2615063302E-03 after 2269 steps, step: 0.27929E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1243972425E-03 after 2270 steps, step: 0.10730E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9499667210E-04 after 2271 steps, step: 0.11476E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1108897394E-03 after 2272 steps, step: 0.11415E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1510355467E-03 after 2273 steps, step: 0.23017E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2738954797E-03 after 2274 steps, step: 0.44815E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9654468285E-04 after 2275 steps, step: 0.41415E-04 mylbfgs> Energy and RMS force= -1034.174857 0.9249526567E-04 after 2276 steps, step: 0.26663E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1134097506E-03 after 2277 steps, step: 0.10399E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2562486773E-03 after 2278 steps, step: 0.25989E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1154074175E-03 after 2279 steps, step: 0.19043E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9465406642E-04 after 2280 steps, step: 0.13374E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1158943643E-03 after 2281 steps, step: 0.18078E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1504139220E-03 after 2282 steps, step: 0.23597E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2422229256E-03 after 2283 steps, step: 0.44110E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9613190722E-04 after 2284 steps, step: 0.57056E-04 mylbfgs> Energy and RMS force= -1034.174857 0.9707005963E-04 after 2285 steps, step: 0.47418E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1199935927E-03 after 2286 steps, step: 0.10785E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2812933927E-03 after 2287 steps, step: 0.30592E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1012714314E-03 after 2288 steps, step: 0.93272E-04 mylbfgs> Energy and RMS force= -1034.174857 0.7726345342E-04 after 2289 steps, step: 0.11034E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1030351822E-03 after 2290 steps, step: 0.16721E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1398272239E-03 after 2291 steps, step: 0.20158E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1994967436E-03 after 2292 steps, step: 0.33781E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9158369079E-04 after 2293 steps, step: 0.40069E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1065243088E-03 after 2294 steps, step: 0.49743E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1320671313E-03 after 2295 steps, step: 0.65254E-04 mylbfgs> Energy and RMS force= -1034.174857 0.2792572946E-03 after 2296 steps, step: 0.27461E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1208618471E-03 after 2297 steps, step: 0.22932E-03 mylbfgs> Energy and RMS force= -1034.174857 0.9543606937E-04 after 2298 steps, step: 0.16055E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1255889110E-03 after 2299 steps, step: 0.24031E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1570903253E-03 after 2300 steps, step: 0.23285E-03 mylbfgs> Energy and RMS force= -1034.174857 0.2914774700E-03 after 2301 steps, step: 0.49536E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1089450045E-03 after 2302 steps, step: 0.58111E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1035613410E-03 after 2303 steps, step: 0.64998E-04 mylbfgs> Energy and RMS force= -1034.174857 0.1346999245E-03 after 2304 steps, step: 0.77670E-04 mylbfgs> Energy and RMS force= -1034.174857 0.2180145274E-03 after 2305 steps, step: 0.27547E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1557825209E-03 after 2306 steps, step: 0.35704E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1127868106E-03 after 2307 steps, step: 0.26087E-03 mylbfgs> Energy and RMS force= -1034.174857 0.1542238586E-03 after 2308 steps, step: 0.37369E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1497153829E-03 after 2309 steps, step: 0.12089E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1386969682E-03 after 2310 steps, step: 0.14897E-03 mylbfgs> Energy and RMS force= -1034.174858 0.2180446287E-03 after 2311 steps, step: 0.23424E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1088196975E-03 after 2312 steps, step: 0.80680E-04 mylbfgs> Energy and RMS force= -1034.174858 0.1082094021E-03 after 2313 steps, step: 0.75018E-04 mylbfgs> Energy and RMS force= -1034.174858 0.1302770540E-03 after 2314 steps, step: 0.22442E-03 mylbfgs> Energy and RMS force= -1034.174858 0.2742159886E-03 after 2315 steps, step: 0.31875E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1297226006E-03 after 2316 steps, step: 0.10084E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1065457671E-03 after 2317 steps, step: 0.13186E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1412468920E-03 after 2318 steps, step: 0.15212E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1519266953E-03 after 2319 steps, step: 0.23760E-03 mylbfgs> Energy and RMS force= -1034.174858 0.2769900680E-03 after 2320 steps, step: 0.55878E-03 mylbfgs> Energy and RMS force= -1034.174858 0.2694790120E-03 after 2321 steps, step: 0.70033E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1026874687E-03 after 2322 steps, step: 0.15646E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1105728632E-03 after 2323 steps, step: 0.40209E-04 mylbfgs> Energy and RMS force= -1034.174858 0.1469232342E-03 after 2324 steps, step: 0.11427E-03 mylbfgs> Energy and RMS force= -1034.174858 0.3556952731E-03 after 2325 steps, step: 0.45349E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1663062281E-03 after 2326 steps, step: 0.36939E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1274653776E-03 after 2327 steps, step: 0.29174E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1517952743E-03 after 2328 steps, step: 0.39281E-03 mylbfgs> Energy and RMS force= -1034.174858 0.2540195342E-03 after 2329 steps, step: 0.45975E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1625471932E-03 after 2330 steps, step: 0.17713E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1181463472E-03 after 2331 steps, step: 0.19208E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1526737198E-03 after 2332 steps, step: 0.13874E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1550346135E-03 after 2333 steps, step: 0.26661E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1490975601E-03 after 2334 steps, step: 0.27853E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1932883743E-03 after 2335 steps, step: 0.45269E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1356643081E-03 after 2336 steps, step: 0.17602E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1341095954E-03 after 2337 steps, step: 0.80277E-04 mylbfgs> Energy and RMS force= -1034.174858 0.1873117235E-03 after 2338 steps, step: 0.32868E-03 mylbfgs> Energy and RMS force= -1034.174858 0.3118290842E-03 after 2339 steps, step: 0.44779E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1221591035E-03 after 2340 steps, step: 0.38034E-04 mylbfgs> Energy and RMS force= -1034.174858 0.9434381688E-04 after 2341 steps, step: 0.82341E-04 mylbfgs> Energy and RMS force= -1034.174858 0.1374429079E-03 after 2342 steps, step: 0.22170E-03 mylbfgs> Energy and RMS force= -1034.174858 0.1725186125E-03 after 2343 steps, step: 0.35961E-03 mylbfgs> Energy and RMS force= -1034.174858 0.4094116737E-03 after 2344 steps, step: 0.84290E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1274570875E-03 after 2345 steps, step: 0.11172E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1124470014E-03 after 2346 steps, step: 0.28276E-04 mylbfgs> Energy and RMS force= -1034.174859 0.1577434756E-03 after 2347 steps, step: 0.16851E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1784952600E-03 after 2348 steps, step: 0.35585E-03 mylbfgs> Energy and RMS force= -1034.174859 0.6891368015E-03 after 2349 steps, step: 0.10379E-02 mylbfgs> Energy and RMS force= -1034.174859 0.1333201234E-03 after 2350 steps, step: 0.20647E-03 mylbfgs> Energy and RMS force= -1034.174859 0.9548599319E-04 after 2351 steps, step: 0.59803E-04 mylbfgs> Energy and RMS force= -1034.174859 0.1255290784E-03 after 2352 steps, step: 0.27261E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1342749791E-03 after 2353 steps, step: 0.26981E-03 mylbfgs> Energy and RMS force= -1034.174859 0.5240240451E-03 after 2354 steps, step: 0.73121E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1261749720E-03 after 2355 steps, step: 0.65877E-04 mylbfgs> Energy and RMS force= -1034.174859 0.8958662138E-04 after 2356 steps, step: 0.42405E-04 mylbfgs> Energy and RMS force= -1034.174859 0.1234801646E-03 after 2357 steps, step: 0.20863E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1466781259E-03 after 2358 steps, step: 0.31447E-03 mylbfgs> Energy and RMS force= -1034.174859 0.5891552334E-03 after 2359 steps, step: 0.94610E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1053972666E-03 after 2360 steps, step: 0.17955E-03 mylbfgs> Energy and RMS force= -1034.174859 0.8865670329E-04 after 2361 steps, step: 0.42329E-04 mylbfgs> Energy and RMS force= -1034.174859 0.1171547367E-03 after 2362 steps, step: 0.23155E-03 mylbfgs> Energy and RMS force= -1034.174859 0.2519863183E-03 after 2363 steps, step: 0.33799E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1384404882E-03 after 2364 steps, step: 0.29895E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1042129053E-03 after 2365 steps, step: 0.26202E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1322726300E-03 after 2366 steps, step: 0.23642E-03 mylbfgs> Energy and RMS force= -1034.174859 0.2183335446E-03 after 2367 steps, step: 0.43273E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1311592702E-03 after 2368 steps, step: 0.17407E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1073601505E-03 after 2369 steps, step: 0.15736E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1328108943E-03 after 2370 steps, step: 0.19599E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1474687586E-03 after 2371 steps, step: 0.28953E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1150783045E-03 after 2372 steps, step: 0.18904E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1024173932E-03 after 2373 steps, step: 0.20396E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1361649587E-03 after 2374 steps, step: 0.17306E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1336719594E-03 after 2375 steps, step: 0.19928E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1047585123E-03 after 2376 steps, step: 0.13523E-03 mylbfgs> Energy and RMS force= -1034.174859 0.9811796515E-04 after 2377 steps, step: 0.15253E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1161559361E-03 after 2378 steps, step: 0.15181E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1339838750E-03 after 2379 steps, step: 0.28227E-03 mylbfgs> Energy and RMS force= -1034.174859 0.1224296973E-03 after 2380 steps, step: 0.24770E-03 mylbfgs> Energy and RMS force= -1034.174860 0.9465726379E-04 after 2381 steps, step: 0.74222E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1080007583E-03 after 2382 steps, step: 0.12550E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1625060191E-03 after 2383 steps, step: 0.23917E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1055288438E-03 after 2384 steps, step: 0.18052E-03 mylbfgs> Energy and RMS force= -1034.174860 0.9515720166E-04 after 2385 steps, step: 0.20660E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1191062143E-03 after 2386 steps, step: 0.18868E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1685755701E-03 after 2387 steps, step: 0.35359E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1379845612E-03 after 2388 steps, step: 0.19334E-03 mylbfgs> Energy and RMS force= -1034.174860 0.9605265493E-04 after 2389 steps, step: 0.51346E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1056453839E-03 after 2390 steps, step: 0.10828E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1560053324E-03 after 2391 steps, step: 0.18232E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1076406078E-03 after 2392 steps, step: 0.18621E-03 mylbfgs> Energy and RMS force= -1034.174860 0.9432824980E-04 after 2393 steps, step: 0.25599E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1263584605E-03 after 2394 steps, step: 0.19106E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1077822632E-03 after 2395 steps, step: 0.11724E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1125099188E-03 after 2396 steps, step: 0.17751E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1323129574E-03 after 2397 steps, step: 0.13144E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1153331797E-03 after 2398 steps, step: 0.88161E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1583775227E-03 after 2399 steps, step: 0.29331E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1564054658E-03 after 2400 steps, step: 0.22685E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1110012818E-03 after 2401 steps, step: 0.90735E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1085196947E-03 after 2402 steps, step: 0.29301E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1506247961E-03 after 2403 steps, step: 0.19612E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1170643837E-03 after 2404 steps, step: 0.24073E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1436901334E-03 after 2405 steps, step: 0.26308E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1142350571E-03 after 2406 steps, step: 0.18619E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1003391697E-03 after 2407 steps, step: 0.66945E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1349909501E-03 after 2408 steps, step: 0.17611E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1437092091E-03 after 2409 steps, step: 0.20166E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1146763284E-03 after 2410 steps, step: 0.14468E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1232478256E-03 after 2411 steps, step: 0.36471E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1785227921E-03 after 2412 steps, step: 0.21154E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1175538984E-03 after 2413 steps, step: 0.29809E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1000567362E-03 after 2414 steps, step: 0.14109E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1137953662E-03 after 2415 steps, step: 0.15879E-03 mylbfgs> Energy and RMS force= -1034.174860 0.2697437468E-03 after 2416 steps, step: 0.56657E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1016520562E-03 after 2417 steps, step: 0.93739E-04 mylbfgs> Energy and RMS force= -1034.174860 0.9018303274E-04 after 2418 steps, step: 0.14889E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1143538388E-03 after 2419 steps, step: 0.14402E-03 mylbfgs> Energy and RMS force= -1034.174860 0.2614452951E-03 after 2420 steps, step: 0.34713E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1155315681E-03 after 2421 steps, step: 0.90176E-04 mylbfgs> Energy and RMS force= -1034.174860 0.8501239824E-04 after 2422 steps, step: 0.16016E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1038955741E-03 after 2423 steps, step: 0.18691E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1534516217E-03 after 2424 steps, step: 0.30302E-03 mylbfgs> Energy and RMS force= -1034.174860 0.1782610916E-03 after 2425 steps, step: 0.49139E-03 mylbfgs> Energy and RMS force= -1034.174860 0.8329249680E-04 after 2426 steps, step: 0.51953E-04 mylbfgs> Energy and RMS force= -1034.174860 0.9326167434E-04 after 2427 steps, step: 0.43266E-04 mylbfgs> Energy and RMS force= -1034.174860 0.1163958350E-03 after 2428 steps, step: 0.99053E-04 mylbfgs> Energy and RMS force= -1034.174860 0.2397143266E-03 after 2429 steps, step: 0.34245E-03 mylbfgs> Energy and RMS force= -1034.174860 0.8858764832E-04 after 2430 steps, step: 0.14088E-03 mylbfgs> Energy and RMS force= -1034.174861 0.8109272922E-04 after 2431 steps, step: 0.11526E-03 mylbfgs> Energy and RMS force= -1034.174861 0.9730790871E-04 after 2432 steps, step: 0.17286E-03 mylbfgs> Energy and RMS force= -1034.174861 0.1404182550E-03 after 2433 steps, step: 0.25118E-03 mylbfgs> Energy and RMS force= -1034.174861 0.1688860578E-03 after 2434 steps, step: 0.35451E-03 mylbfgs> Energy and RMS force= -1034.174861 0.7396118139E-04 after 2435 steps, step: 0.63704E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8058292845E-04 after 2436 steps, step: 0.48898E-04 mylbfgs> Energy and RMS force= -1034.174861 0.9820935260E-04 after 2437 steps, step: 0.65580E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2230793134E-03 after 2438 steps, step: 0.25604E-03 mylbfgs> Energy and RMS force= -1034.174861 0.8949935188E-04 after 2439 steps, step: 0.19420E-03 mylbfgs> Energy and RMS force= -1034.174861 0.6868206463E-04 after 2440 steps, step: 0.12082E-03 mylbfgs> Energy and RMS force= -1034.174861 0.8677405347E-04 after 2441 steps, step: 0.17108E-03 mylbfgs> Energy and RMS force= -1034.174861 0.1383993325E-03 after 2442 steps, step: 0.17335E-03 mylbfgs> Energy and RMS force= -1034.174861 0.8318820860E-04 after 2443 steps, step: 0.78855E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6535486521E-04 after 2444 steps, step: 0.71086E-04 mylbfgs> Energy and RMS force= -1034.174861 0.9777905113E-04 after 2445 steps, step: 0.67004E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8530503259E-04 after 2446 steps, step: 0.83293E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6941932096E-04 after 2447 steps, step: 0.15298E-03 mylbfgs> Energy and RMS force= -1034.174861 0.1435506002E-03 after 2448 steps, step: 0.22581E-03 mylbfgs> Energy and RMS force= -1034.174861 0.7616204408E-04 after 2449 steps, step: 0.14816E-03 mylbfgs> Energy and RMS force= -1034.174861 0.6656357410E-04 after 2450 steps, step: 0.32661E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1061773610E-03 after 2451 steps, step: 0.95836E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1306023752E-03 after 2452 steps, step: 0.12805E-03 mylbfgs> Energy and RMS force= -1034.174861 0.7252936219E-04 after 2453 steps, step: 0.21428E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6192780684E-04 after 2454 steps, step: 0.90690E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6876994727E-04 after 2455 steps, step: 0.93761E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1924779020E-03 after 2456 steps, step: 0.18656E-03 mylbfgs> Energy and RMS force= -1034.174861 0.6524727519E-04 after 2457 steps, step: 0.10444E-03 mylbfgs> Energy and RMS force= -1034.174861 0.5099990216E-04 after 2458 steps, step: 0.22639E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6731844546E-04 after 2459 steps, step: 0.53687E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1478976598E-03 after 2460 steps, step: 0.11666E-03 mylbfgs> Energy and RMS force= -1034.174861 0.7398909256E-04 after 2461 steps, step: 0.47444E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5493165751E-04 after 2462 steps, step: 0.76770E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6636867670E-04 after 2463 steps, step: 0.80982E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1387077492E-03 after 2464 steps, step: 0.14483E-03 mylbfgs> Energy and RMS force= -1034.174861 0.6359775044E-04 after 2465 steps, step: 0.97493E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5038326362E-04 after 2466 steps, step: 0.20249E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6438284373E-04 after 2467 steps, step: 0.45545E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1392690180E-03 after 2468 steps, step: 0.97909E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6698167103E-04 after 2469 steps, step: 0.29209E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5109966932E-04 after 2470 steps, step: 0.67236E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5776356161E-04 after 2471 steps, step: 0.70308E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7348584963E-04 after 2472 steps, step: 0.10182E-03 mylbfgs> Energy and RMS force= -1034.174861 0.1672560119E-03 after 2473 steps, step: 0.20058E-03 mylbfgs> Energy and RMS force= -1034.174861 0.4892167382E-04 after 2474 steps, step: 0.50791E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4634100982E-04 after 2475 steps, step: 0.17519E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6219696642E-04 after 2476 steps, step: 0.37122E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1375654676E-03 after 2477 steps, step: 0.10741E-03 mylbfgs> Energy and RMS force= -1034.174861 0.6312525775E-04 after 2478 steps, step: 0.85681E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4851475817E-04 after 2479 steps, step: 0.86602E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5790886599E-04 after 2480 steps, step: 0.91045E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8448999294E-04 after 2481 steps, step: 0.10872E-03 mylbfgs> Energy and RMS force= -1034.174861 0.8885537858E-04 after 2482 steps, step: 0.14101E-03 mylbfgs> Energy and RMS force= -1034.174861 0.4973972183E-04 after 2483 steps, step: 0.19819E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5737728367E-04 after 2484 steps, step: 0.33579E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6916014867E-04 after 2485 steps, step: 0.47199E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8213810543E-04 after 2486 steps, step: 0.16154E-03 mylbfgs> Energy and RMS force= -1034.174861 0.6087754700E-04 after 2487 steps, step: 0.84209E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5252253512E-04 after 2488 steps, step: 0.50471E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5501868061E-04 after 2489 steps, step: 0.57177E-04 mylbfgs> Energy and RMS force= -1034.174861 0.9320175306E-04 after 2490 steps, step: 0.81620E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4760146770E-04 after 2491 steps, step: 0.33931E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4049161026E-04 after 2492 steps, step: 0.28552E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4919363587E-04 after 2493 steps, step: 0.35927E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8982962281E-04 after 2494 steps, step: 0.92822E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4938540127E-04 after 2495 steps, step: 0.77536E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3938276714E-04 after 2496 steps, step: 0.51251E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5208569943E-04 after 2497 steps, step: 0.67196E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7648445983E-04 after 2498 steps, step: 0.64973E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4486079085E-04 after 2499 steps, step: 0.25809E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3822795503E-04 after 2500 steps, step: 0.44733E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4645826995E-04 after 2501 steps, step: 0.33486E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6655707741E-04 after 2502 steps, step: 0.10773E-03 mylbfgs> Energy and RMS force= -1034.174861 0.5376377263E-04 after 2503 steps, step: 0.65364E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4251931968E-04 after 2504 steps, step: 0.34527E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4958119272E-04 after 2505 steps, step: 0.56526E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6545553835E-04 after 2506 steps, step: 0.55874E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5043760275E-04 after 2507 steps, step: 0.58945E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4713555117E-04 after 2508 steps, step: 0.64737E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4743285274E-04 after 2509 steps, step: 0.35931E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4642629040E-04 after 2510 steps, step: 0.34437E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5788026078E-04 after 2511 steps, step: 0.71612E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6567749577E-04 after 2512 steps, step: 0.56718E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4861732502E-04 after 2513 steps, step: 0.27776E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4538740964E-04 after 2514 steps, step: 0.46561E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6943919152E-04 after 2515 steps, step: 0.52542E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4720943474E-04 after 2516 steps, step: 0.42791E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4597101580E-04 after 2517 steps, step: 0.56735E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6427525466E-04 after 2518 steps, step: 0.53359E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4138144195E-04 after 2519 steps, step: 0.30163E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3867948946E-04 after 2520 steps, step: 0.47693E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4680729991E-04 after 2521 steps, step: 0.38447E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6166909209E-04 after 2522 steps, step: 0.76284E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4149783642E-04 after 2523 steps, step: 0.29819E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4072205491E-04 after 2524 steps, step: 0.18807E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4683626929E-04 after 2525 steps, step: 0.39819E-04 mylbfgs> Energy and RMS force= -1034.174861 0.9283890898E-04 after 2526 steps, step: 0.78692E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3886131668E-04 after 2527 steps, step: 0.25421E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3096433401E-04 after 2528 steps, step: 0.27101E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3749534219E-04 after 2529 steps, step: 0.32516E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5892988715E-04 after 2530 steps, step: 0.47390E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3630222281E-04 after 2531 steps, step: 0.49537E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2900714989E-04 after 2532 steps, step: 0.13643E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4529802297E-04 after 2533 steps, step: 0.26135E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5195306503E-04 after 2534 steps, step: 0.31506E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3737696194E-04 after 2535 steps, step: 0.25288E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3877582044E-04 after 2536 steps, step: 0.58817E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3981494775E-04 after 2537 steps, step: 0.25419E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3516550805E-04 after 2538 steps, step: 0.23122E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5496972005E-04 after 2539 steps, step: 0.77875E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4832683521E-04 after 2540 steps, step: 0.48527E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3196694276E-04 after 2541 steps, step: 0.87430E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2648538196E-04 after 2542 steps, step: 0.33638E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3168621971E-04 after 2543 steps, step: 0.31197E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8907807714E-04 after 2544 steps, step: 0.78778E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2856885861E-04 after 2545 steps, step: 0.18545E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2446341441E-04 after 2546 steps, step: 0.12703E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3092848526E-04 after 2547 steps, step: 0.31908E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5709531870E-04 after 2548 steps, step: 0.52812E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3329035685E-04 after 2549 steps, step: 0.46752E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2747276875E-04 after 2550 steps, step: 0.47164E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4415825541E-04 after 2551 steps, step: 0.49600E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4291827809E-04 after 2552 steps, step: 0.48361E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3194096588E-04 after 2553 steps, step: 0.20840E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4992543879E-04 after 2554 steps, step: 0.44752E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4061824254E-04 after 2555 steps, step: 0.19580E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3242868117E-04 after 2556 steps, step: 0.11717E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3854140046E-04 after 2557 steps, step: 0.89308E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5055115175E-04 after 2558 steps, step: 0.61162E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3808150916E-04 after 2559 steps, step: 0.34655E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3378737938E-04 after 2560 steps, step: 0.12941E-03 mylbfgs> Energy and RMS force= -1034.174861 0.4844070142E-04 after 2561 steps, step: 0.54970E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3607638387E-04 after 2562 steps, step: 0.22894E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3862805149E-04 after 2563 steps, step: 0.49506E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4247570332E-04 after 2564 steps, step: 0.29050E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3059733790E-04 after 2565 steps, step: 0.11542E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2543030232E-04 after 2566 steps, step: 0.49394E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3507457567E-04 after 2567 steps, step: 0.26049E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2779212194E-04 after 2568 steps, step: 0.35450E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4490402668E-04 after 2569 steps, step: 0.48598E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2444490685E-04 after 2570 steps, step: 0.24101E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2293569490E-04 after 2571 steps, step: 0.11081E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3058098521E-04 after 2572 steps, step: 0.26251E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4984974713E-04 after 2573 steps, step: 0.38036E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2438850588E-04 after 2574 steps, step: 0.76801E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2071592350E-04 after 2575 steps, step: 0.17486E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2417009234E-04 after 2576 steps, step: 0.19470E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7052382960E-04 after 2577 steps, step: 0.45972E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2208485711E-04 after 2578 steps, step: 0.95019E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1661374664E-04 after 2579 steps, step: 0.73597E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2197173133E-04 after 2580 steps, step: 0.18355E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2724061412E-04 after 2581 steps, step: 0.26483E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7257638345E-04 after 2582 steps, step: 0.67960E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1975282587E-04 after 2583 steps, step: 0.92032E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1776662737E-04 after 2584 steps, step: 0.51054E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2324291260E-04 after 2585 steps, step: 0.17307E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3809934688E-04 after 2586 steps, step: 0.35752E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2769513624E-04 after 2587 steps, step: 0.41251E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1801251300E-04 after 2588 steps, step: 0.96015E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2300452703E-04 after 2589 steps, step: 0.21208E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2569211414E-04 after 2590 steps, step: 0.14437E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2045873917E-04 after 2591 steps, step: 0.20099E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3928593662E-04 after 2592 steps, step: 0.33434E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1924168299E-04 after 2593 steps, step: 0.80364E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1804376868E-04 after 2594 steps, step: 0.71637E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2123174481E-04 after 2595 steps, step: 0.19168E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4649681615E-04 after 2596 steps, step: 0.21747E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2044342187E-04 after 2597 steps, step: 0.74514E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1460135276E-04 after 2598 steps, step: 0.10455E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1862588830E-04 after 2599 steps, step: 0.13227E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1956081356E-04 after 2600 steps, step: 0.18864E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6341844728E-04 after 2601 steps, step: 0.37424E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1700856455E-04 after 2602 steps, step: 0.10707E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1180646503E-04 after 2603 steps, step: 0.52273E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1535969060E-04 after 2604 steps, step: 0.96424E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2295748732E-04 after 2605 steps, step: 0.14430E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2585794431E-04 after 2606 steps, step: 0.31762E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1542446792E-04 after 2607 steps, step: 0.83761E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1676713261E-04 after 2608 steps, step: 0.57038E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2158475840E-04 after 2609 steps, step: 0.95556E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2667826620E-04 after 2610 steps, step: 0.23326E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1614991701E-04 after 2611 steps, step: 0.10184E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1464994003E-04 after 2612 steps, step: 0.91973E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1750005830E-04 after 2613 steps, step: 0.11152E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2598662163E-04 after 2614 steps, step: 0.21738E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1457991716E-04 after 2615 steps, step: 0.70917E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1493176640E-04 after 2616 steps, step: 0.78192E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1951845793E-04 after 2617 steps, step: 0.10647E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2133320551E-04 after 2618 steps, step: 0.20526E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1301739808E-04 after 2619 steps, step: 0.70542E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1421209548E-04 after 2620 steps, step: 0.84188E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1767791162E-04 after 2621 steps, step: 0.10130E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1837885087E-04 after 2622 steps, step: 0.20692E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1644546258E-04 after 2623 steps, step: 0.13952E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1361991178E-04 after 2624 steps, step: 0.90266E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1560653785E-04 after 2625 steps, step: 0.11464E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2675013096E-04 after 2626 steps, step: 0.18798E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1489690697E-04 after 2627 steps, step: 0.92280E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1436052306E-04 after 2628 steps, step: 0.13247E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1721531979E-04 after 2629 steps, step: 0.12462E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3266691456E-04 after 2630 steps, step: 0.29201E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1411981193E-04 after 2631 steps, step: 0.67107E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1251084976E-04 after 2632 steps, step: 0.43033E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1546510651E-04 after 2633 steps, step: 0.79021E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3085926537E-04 after 2634 steps, step: 0.14187E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1411925661E-04 after 2635 steps, step: 0.54269E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1155652999E-04 after 2636 steps, step: 0.75307E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1389640116E-04 after 2637 steps, step: 0.83372E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1512142787E-04 after 2638 steps, step: 0.15217E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6895930809E-04 after 2639 steps, step: 0.31073E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1155608154E-04 after 2640 steps, step: 0.96702E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8490333073E-05 after 2641 steps, step: 0.19026E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1073740797E-04 after 2642 steps, step: 0.81484E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1318735425E-04 after 2643 steps, step: 0.10861E-04 mylbfgs> Energy and RMS force= -1034.174861 0.2970289050E-04 after 2644 steps, step: 0.28147E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8320220154E-05 after 2645 steps, step: 0.39239E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7795771273E-05 after 2646 steps, step: 0.22371E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9721748672E-05 after 2647 steps, step: 0.59882E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2398549983E-04 after 2648 steps, step: 0.14152E-04 mylbfgs> Energy and RMS force= -1034.174861 0.9797420090E-05 after 2649 steps, step: 0.58688E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7688697389E-05 after 2650 steps, step: 0.58999E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9749401430E-05 after 2651 steps, step: 0.78969E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1100595516E-04 after 2652 steps, step: 0.10187E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4105626766E-04 after 2653 steps, step: 0.21741E-04 mylbfgs> Energy and RMS force= -1034.174861 0.8375238606E-05 after 2654 steps, step: 0.65335E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6466810216E-05 after 2655 steps, step: 0.24226E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8601171253E-05 after 2656 steps, step: 0.59233E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1157355187E-04 after 2657 steps, step: 0.72739E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1485799487E-04 after 2658 steps, step: 0.16547E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7038168997E-05 after 2659 steps, step: 0.32004E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8042800344E-05 after 2660 steps, step: 0.30044E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9437865401E-05 after 2661 steps, step: 0.39149E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2424687063E-04 after 2662 steps, step: 0.10267E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7321107714E-05 after 2663 steps, step: 0.23605E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6016703614E-05 after 2664 steps, step: 0.21226E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8066287861E-05 after 2665 steps, step: 0.40424E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1014552160E-04 after 2666 steps, step: 0.57144E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1606483196E-04 after 2667 steps, step: 0.12868E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6613405700E-05 after 2668 steps, step: 0.32077E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7241204669E-05 after 2669 steps, step: 0.33772E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9056445905E-05 after 2670 steps, step: 0.38502E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1678240792E-04 after 2671 steps, step: 0.90167E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8706866412E-05 after 2672 steps, step: 0.83253E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6771496282E-05 after 2673 steps, step: 0.53098E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1010228772E-04 after 2674 steps, step: 0.78576E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1262198783E-04 after 2675 steps, step: 0.66802E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9150849590E-05 after 2676 steps, step: 0.38270E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1053386308E-04 after 2677 steps, step: 0.86266E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1258028360E-04 after 2678 steps, step: 0.64008E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9728025663E-05 after 2679 steps, step: 0.25465E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8460265680E-05 after 2680 steps, step: 0.12534E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1211722841E-04 after 2681 steps, step: 0.63417E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9535087592E-05 after 2682 steps, step: 0.34923E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9930456470E-05 after 2683 steps, step: 0.12888E-04 mylbfgs> Energy and RMS force= -1034.174861 0.1473424290E-04 after 2684 steps, step: 0.69493E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8078582476E-05 after 2685 steps, step: 0.20827E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6083856626E-05 after 2686 steps, step: 0.43273E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7608967209E-05 after 2687 steps, step: 0.55329E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7848205057E-05 after 2688 steps, step: 0.99801E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3764525855E-04 after 2689 steps, step: 0.20451E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6642880740E-05 after 2690 steps, step: 0.55665E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4794517565E-05 after 2691 steps, step: 0.65429E-06 mylbfgs> Energy and RMS force= -1034.174861 0.6291597836E-05 after 2692 steps, step: 0.50008E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1181344245E-04 after 2693 steps, step: 0.67493E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7357708331E-05 after 2694 steps, step: 0.50386E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5483167532E-05 after 2695 steps, step: 0.61350E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8319419750E-05 after 2696 steps, step: 0.55267E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9273157370E-05 after 2697 steps, step: 0.74970E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6513865092E-05 after 2698 steps, step: 0.30913E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7155485933E-05 after 2699 steps, step: 0.50718E-05 mylbfgs> Energy and RMS force= -1034.174861 0.9083707130E-05 after 2700 steps, step: 0.44292E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7432615218E-05 after 2701 steps, step: 0.52265E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1366771266E-04 after 2702 steps, step: 0.11947E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7074771871E-05 after 2703 steps, step: 0.39580E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6617227806E-05 after 2704 steps, step: 0.25612E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8050639588E-05 after 2705 steps, step: 0.81557E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1919677077E-04 after 2706 steps, step: 0.12228E-04 mylbfgs> Energy and RMS force= -1034.174861 0.7483648301E-05 after 2707 steps, step: 0.15443E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5260064888E-05 after 2708 steps, step: 0.29568E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7219086266E-05 after 2709 steps, step: 0.67072E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7859329559E-05 after 2710 steps, step: 0.86371E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3146032449E-04 after 2711 steps, step: 0.20619E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6871214504E-05 after 2712 steps, step: 0.32657E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4884122242E-05 after 2713 steps, step: 0.19337E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6617669542E-05 after 2714 steps, step: 0.71408E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7899271839E-05 after 2715 steps, step: 0.87823E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2439074252E-04 after 2716 steps, step: 0.27148E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5847722879E-05 after 2717 steps, step: 0.56076E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5237713463E-05 after 2718 steps, step: 0.21779E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6845854151E-05 after 2719 steps, step: 0.48866E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1766572535E-04 after 2720 steps, step: 0.92222E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7655441786E-05 after 2721 steps, step: 0.54598E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5752849556E-05 after 2722 steps, step: 0.60141E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6890528453E-05 after 2723 steps, step: 0.64781E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7630618816E-05 after 2724 steps, step: 0.86623E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2888230375E-04 after 2725 steps, step: 0.18137E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5591026695E-05 after 2726 steps, step: 0.53110E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4655539563E-05 after 2727 steps, step: 0.17472E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6534756435E-05 after 2728 steps, step: 0.55880E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1563218328E-04 after 2729 steps, step: 0.83368E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6871641103E-05 after 2730 steps, step: 0.40863E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5124224334E-05 after 2731 steps, step: 0.59454E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6319449834E-05 after 2732 steps, step: 0.63250E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6805308704E-05 after 2733 steps, step: 0.95911E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2971121049E-04 after 2734 steps, step: 0.21091E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5820154036E-05 after 2735 steps, step: 0.40771E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4187495813E-05 after 2736 steps, step: 0.18812E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5434277034E-05 after 2737 steps, step: 0.74827E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6278392787E-05 after 2738 steps, step: 0.89685E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2644099292E-04 after 2739 steps, step: 0.25909E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5213175815E-05 after 2740 steps, step: 0.53530E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4246722458E-05 after 2741 steps, step: 0.14233E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5586263536E-05 after 2742 steps, step: 0.52641E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8415830614E-05 after 2743 steps, step: 0.69283E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8498474631E-05 after 2744 steps, step: 0.13262E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5140278659E-05 after 2745 steps, step: 0.28360E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6344595943E-05 after 2746 steps, step: 0.38901E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8205321536E-05 after 2747 steps, step: 0.63868E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7577686024E-05 after 2748 steps, step: 0.13082E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6716839039E-05 after 2749 steps, step: 0.74574E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6027399804E-05 after 2750 steps, step: 0.53169E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6415026800E-05 after 2751 steps, step: 0.49142E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1100540048E-04 after 2752 steps, step: 0.10621E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5267757475E-05 after 2753 steps, step: 0.36610E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5095784886E-05 after 2754 steps, step: 0.28754E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6122785818E-05 after 2755 steps, step: 0.51675E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1383477578E-04 after 2756 steps, step: 0.11768E-04 mylbfgs> Energy and RMS force= -1034.174861 0.5332508211E-05 after 2757 steps, step: 0.33383E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4319008480E-05 after 2758 steps, step: 0.29064E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5165986020E-05 after 2759 steps, step: 0.40333E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8142211838E-05 after 2760 steps, step: 0.72253E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6153418446E-05 after 2761 steps, step: 0.98236E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4320988741E-05 after 2762 steps, step: 0.35479E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5687614036E-05 after 2763 steps, step: 0.66055E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7964801819E-05 after 2764 steps, step: 0.68434E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5647965736E-05 after 2765 steps, step: 0.59035E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6155793919E-05 after 2766 steps, step: 0.11584E-04 mylbfgs> Energy and RMS force= -1034.174861 0.6268114485E-05 after 2767 steps, step: 0.46169E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5214776686E-05 after 2768 steps, step: 0.20042E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6878140662E-05 after 2769 steps, step: 0.98252E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8166337966E-05 after 2770 steps, step: 0.65440E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4974568653E-05 after 2771 steps, step: 0.11761E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4015194209E-05 after 2772 steps, step: 0.48187E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5216126826E-05 after 2773 steps, step: 0.56273E-05 mylbfgs> Energy and RMS force= -1034.174861 0.8576972875E-05 after 2774 steps, step: 0.97415E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6991905527E-05 after 2775 steps, step: 0.13652E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3733108774E-05 after 2776 steps, step: 0.13809E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4386528355E-05 after 2777 steps, step: 0.19276E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5708754456E-05 after 2778 steps, step: 0.28811E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5616975763E-05 after 2779 steps, step: 0.73257E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4555706398E-05 after 2780 steps, step: 0.44302E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4415971868E-05 after 2781 steps, step: 0.35122E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5118567299E-05 after 2782 steps, step: 0.42870E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7731405934E-05 after 2783 steps, step: 0.74245E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4042127289E-05 after 2784 steps, step: 0.35666E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4138332041E-05 after 2785 steps, step: 0.36164E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4979944720E-05 after 2786 steps, step: 0.46055E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1142151748E-04 after 2787 steps, step: 0.11740E-04 mylbfgs> Energy and RMS force= -1034.174861 0.4398484621E-05 after 2788 steps, step: 0.38058E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3578118102E-05 after 2789 steps, step: 0.25370E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4459920666E-05 after 2790 steps, step: 0.40589E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6300483628E-05 after 2791 steps, step: 0.59895E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5016715793E-05 after 2792 steps, step: 0.81305E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3383757400E-05 after 2793 steps, step: 0.15114E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4649258766E-05 after 2794 steps, step: 0.19668E-05 mylbfgs> Energy and RMS force= -1034.174861 0.6088233939E-05 after 2795 steps, step: 0.26676E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4580382988E-05 after 2796 steps, step: 0.33822E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5843154186E-05 after 2797 steps, step: 0.74299E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5919759413E-05 after 2798 steps, step: 0.46858E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4726633193E-05 after 2799 steps, step: 0.12411E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5787263663E-05 after 2800 steps, step: 0.54313E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7404435551E-05 after 2801 steps, step: 0.42360E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4423102189E-05 after 2802 steps, step: 0.58462E-06 mylbfgs> Energy and RMS force= -1034.174861 0.3559035681E-05 after 2803 steps, step: 0.35684E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4477378109E-05 after 2804 steps, step: 0.47342E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5143266024E-05 after 2805 steps, step: 0.76021E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2247860206E-04 after 2806 steps, step: 0.15809E-04 mylbfgs> Energy and RMS force= -1034.174861 0.3707273715E-05 after 2807 steps, step: 0.52210E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3000872705E-05 after 2808 steps, step: 0.59735E-06 mylbfgs> Energy and RMS force= -1034.174861 0.4110119418E-05 after 2809 steps, step: 0.25506E-05 mylbfgs> Energy and RMS force= -1034.174861 0.7003888505E-05 after 2810 steps, step: 0.50494E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4924013025E-05 after 2811 steps, step: 0.70742E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4422697855E-05 after 2812 steps, step: 0.58071E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5648895085E-05 after 2813 steps, step: 0.72575E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4242951812E-05 after 2814 steps, step: 0.13023E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4010600970E-05 after 2815 steps, step: 0.24932E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5554589666E-05 after 2816 steps, step: 0.42351E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4150991266E-05 after 2817 steps, step: 0.45836E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3799921642E-05 after 2818 steps, step: 0.44633E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5425807016E-05 after 2819 steps, step: 0.61385E-05 mylbfgs> Energy and RMS force= -1034.174861 0.4385446988E-05 after 2820 steps, step: 0.24658E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3511946094E-05 after 2821 steps, step: 0.13726E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3851885763E-05 after 2822 steps, step: 0.31854E-05 mylbfgs> Energy and RMS force= -1034.174861 0.5626095123E-05 after 2823 steps, step: 0.41090E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3614371509E-05 after 2824 steps, step: 0.31856E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2986526836E-05 after 2825 steps, step: 0.41531E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3747928675E-05 after 2826 steps, step: 0.30810E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3910067286E-05 after 2827 steps, step: 0.51779E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3850821559E-05 after 2828 steps, step: 0.37252E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3155490495E-05 after 2829 steps, step: 0.27501E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3472451299E-05 after 2830 steps, step: 0.27905E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3970555452E-05 after 2831 steps, step: 0.30416E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3389690549E-05 after 2832 steps, step: 0.36854E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3253617648E-05 after 2833 steps, step: 0.35533E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3322480786E-05 after 2834 steps, step: 0.27087E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3032132716E-05 after 2835 steps, step: 0.24106E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3122054315E-05 after 2836 steps, step: 0.27414E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3299021408E-05 after 2837 steps, step: 0.24352E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2954704567E-05 after 2838 steps, step: 0.23846E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2855939223E-05 after 2839 steps, step: 0.35179E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3023658925E-05 after 2840 steps, step: 0.34190E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2514891803E-05 after 2841 steps, step: 0.27191E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2538806315E-05 after 2842 steps, step: 0.36392E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3135470857E-05 after 2843 steps, step: 0.30687E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2143528359E-05 after 2844 steps, step: 0.16558E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2052656585E-05 after 2845 steps, step: 0.19678E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2743357723E-05 after 2846 steps, step: 0.20588E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2254851031E-05 after 2847 steps, step: 0.23457E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2759797991E-05 after 2848 steps, step: 0.30300E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2495209924E-05 after 2849 steps, step: 0.16960E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1963038066E-05 after 2850 steps, step: 0.73868E-06 mylbfgs> Energy and RMS force= -1034.174861 0.2147117860E-05 after 2851 steps, step: 0.20213E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3264934054E-05 after 2852 steps, step: 0.20721E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2084911472E-05 after 2853 steps, step: 0.13224E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1740214214E-05 after 2854 steps, step: 0.25743E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2151192227E-05 after 2855 steps, step: 0.16903E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2197875842E-05 after 2856 steps, step: 0.37669E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3499112541E-05 after 2857 steps, step: 0.37531E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1834734686E-05 after 2858 steps, step: 0.14442E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1576986798E-05 after 2859 steps, step: 0.13290E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1839969896E-05 after 2860 steps, step: 0.17293E-05 mylbfgs> Energy and RMS force= -1034.174861 0.3354496867E-05 after 2861 steps, step: 0.38355E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1511470740E-05 after 2862 steps, step: 0.87821E-06 mylbfgs> Energy and RMS force= -1034.174861 0.1434256071E-05 after 2863 steps, step: 0.52367E-06 mylbfgs> Energy and RMS force= -1034.174861 0.1739822560E-05 after 2864 steps, step: 0.86498E-06 mylbfgs> Energy and RMS force= -1034.174861 0.3922250743E-05 after 2865 steps, step: 0.19560E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1774423614E-05 after 2866 steps, step: 0.71380E-06 mylbfgs> Energy and RMS force= -1034.174861 0.1385364608E-05 after 2867 steps, step: 0.70104E-06 mylbfgs> Energy and RMS force= -1034.174861 0.1670045171E-05 after 2868 steps, step: 0.98341E-06 mylbfgs> Energy and RMS force= -1034.174861 0.2504933841E-05 after 2869 steps, step: 0.16046E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1905126375E-05 after 2870 steps, step: 0.20217E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1288622045E-05 after 2871 steps, step: 0.50055E-06 mylbfgs> Energy and RMS force= -1034.174861 0.1744728982E-05 after 2872 steps, step: 0.10318E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2470180923E-05 after 2873 steps, step: 0.12247E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1858218420E-05 after 2874 steps, step: 0.14150E-05 mylbfgs> Energy and RMS force= -1034.174861 0.2530754078E-05 after 2875 steps, step: 0.24595E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1618864522E-05 after 2876 steps, step: 0.84776E-06 mylbfgs> Energy and RMS force= -1034.174861 0.1404416138E-05 after 2877 steps, step: 0.31999E-06 mylbfgs> Energy and RMS force= -1034.174861 0.2317350335E-05 after 2878 steps, step: 0.15215E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1980524853E-05 after 2879 steps, step: 0.12956E-05 mylbfgs> Energy and RMS force= -1034.174861 0.1204732869E-05 after 2880 steps, step: 0.33500E-06 mylbfgs> Energy and RMS force= -1034.174861 0.9111107750E-06 after 2881 steps, step: 0.11078E-05 mylbfgs> Diagonal inverse Hessian elements are now 0.0008285966 mylbfgs> Final energy is -1034.1748613048753 Minus side of path: 2882 steps. Energy= -1034.174861 time= 160.05 path> number of entries in EofS file= 6452 Frames will be dumped to points.path.xyz with probability 0.2803/ 0.3471 steps on the plus/minus sides Transition state will be frame number 802 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1038.3309922 4.5263 -1033.8047373 0.37012 -1034.1748613 106.579 49.932 2.779 160.468 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992216027198 RMS= 0.000000797140199 minpermdist> initial energy for structure B= -1038.330992216026971 RMS= 0.000000960974453 minpermdist> Initial distance before standard orientation= 0.4701498249E-04 minpermdist> final energy for structure A= -1038.330992216009008 RMS= 0.000000797140113 minpermdist> final energy for structure B= -1038.330992216026971 RMS= 0.000000960974453 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1034.174861304875321 RMS= 0.000000911110775 minpermdist> initial energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 minpermdist> Initial distance before standard orientation= 0.1927739068E-02 minpermdist> final energy for structure A= -1034.174861304860315 RMS= 0.000000911110766 minpermdist> final energy for structure B= -1034.174861299205077 RMS= 0.000000983085672 Known (#7) Known (#2) align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215982405 RMS= 0.000000800054426 minpermdist> initial energy for structure B= -1038.330992216027198 RMS= 0.000000797140199 minpermdist> Initial distance before standard orientation= 0.6139451844E-04 minpermdist> final energy for structure A= -1038.330992215974220 RMS= 0.000000800054396 minpermdist> final energy for structure B= -1038.330992216027198 RMS= 0.000000797140199 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215974220 RMS= 0.000000800054396 minpermdist> initial energy for structure B= -1034.174861304875321 RMS= 0.000000911110775 minpermdist> Initial distance before standard orientation= 49.88858330 minpermdist> final energy for structure A= -1038.330992215978085 RMS= 0.000000800054209 minpermdist> final energy for structure B= -1034.174861304875321 RMS= 0.000000911110775 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1034.174861299208033 RMS= 0.000000983086162 minpermdist> initial energy for structure B= -1034.174861304875321 RMS= 0.000000911110775 minpermdist> Initial distance before standard orientation= 0.1927739056E-02 minpermdist> final energy for structure A= -1034.174861299202348 RMS= 0.000000983086352 minpermdist> final energy for structure B= -1034.174861304875321 RMS= 0.000000911110775 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1034.174861299202348 RMS= 0.000000983086352 minpermdist> initial energy for structure B= -1038.330992216027198 RMS= 0.000000797140199 minpermdist> Initial distance before standard orientation= 49.88817629 minpermdist> final energy for structure A= -1034.174861299192116 RMS= 0.000000983086414 minpermdist> final energy for structure B= -1038.330992216027198 RMS= 0.000000797140199 Connected path found ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N 1 -1046.4273291 0.88615 -1045.5411823 0.78389 -1046.3250736 12.134 6.516 14.391 30.991 2 -1046.3250736 11.928 -1034.3968373 2.8698 -1037.2666150 147.605 67.843 2.265 196.909 3 -1037.2666150 1.5126 -1035.7540536 1.3513 -1037.1053574 6.386 2.360 374.464 1.191 4 -1037.1053574 3.8449 -1033.2604729 2.8542 -1036.1146549 29.963 11.768 20.032 22.264 5 -1036.1146549 0.25221 -1035.8624467 2.4685 -1038.3309922 38.249 20.097 8.194 54.432 6 -1038.3309922 4.5263 -1033.8047373 0.37012 -1034.1748613 106.579 49.932 2.779 160.468 1046.325074 Number of TS in the path = 6 Number of cycles = 6 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1046.325073572043493 RMS= 0.000032997451298 minpermdist> WARNING *** RMS for structure A is outside tolerance minpermdist> initial energy for structure B= -1046.325073571959138 RMS= 0.000033302983526 minpermdist> WARNING *** RMS for structure B is outside tolerance - QCI/DNEB endpoint alignment? minpermdist> Initial distance before standard orientation= 0.7979843395E-04 minpermdist> final energy for structure A= -1046.325073572038491 RMS= 0.000032997452092 minpermdist> final energy for structure B= -1046.325073571959138 RMS= 0.000033302983526 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.266614999220565 RMS= 0.000032697035075 minpermdist> WARNING *** RMS for structure A is outside tolerance minpermdist> initial energy for structure B= -1037.266614999287867 RMS= 0.000031969901594 minpermdist> WARNING *** RMS for structure B is outside tolerance - QCI/DNEB endpoint alignment? minpermdist> Initial distance before standard orientation= 0.1090598631E-03 minpermdist> final energy for structure A= -1037.266614999216245 RMS= 0.000032697035957 minpermdist> final energy for structure B= -1037.266614999287867 RMS= 0.000031969901594 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1037.105357449195253 RMS= 0.000034383618763 minpermdist> WARNING *** RMS for structure A is outside tolerance minpermdist> initial energy for structure B= -1037.105357449122721 RMS= 0.000032093977589 minpermdist> WARNING *** RMS for structure B is outside tolerance - QCI/DNEB endpoint alignment? minpermdist> Initial distance before standard orientation= 2.827007957 minpermdist> final energy for structure A= -1037.105357449190024 RMS= 0.000034383617897 minpermdist> final energy for structure B= -1037.105357449122721 RMS= 0.000032093977589 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1036.114654920987277 RMS= 0.000033701134004 minpermdist> WARNING *** RMS for structure A is outside tolerance minpermdist> initial energy for structure B= -1036.114654921312649 RMS= 0.000033451434132 minpermdist> WARNING *** RMS for structure B is outside tolerance - QCI/DNEB endpoint alignment? minpermdist> Initial distance before standard orientation= 0.1930682865E-03 minpermdist> final energy for structure A= -1036.114654920979774 RMS= 0.000033701133989 minpermdist> final energy for structure B= -1036.114654921312649 RMS= 0.000033451434132 align_decide> using original MINPERMDIST routine minpermdist> initial energy for structure A= -1038.330992215582000 RMS= 0.000034252846497 minpermdist> WARNING *** RMS for structure A is outside tolerance minpermdist> initial energy for structure B= -1038.330992215589959 RMS= 0.000035254799507 minpermdist> WARNING *** RMS for structure B is outside tolerance - QCI/DNEB endpoint alignment? minpermdist> Initial distance before standard orientation= 0.4678518211E-04 minpermdist> final energy for structure A= -1038.330992215589276 RMS= 0.000034252845774 minpermdist> final energy for structure B= -1038.330992215589959 RMS= 0.000035254799507 Elapsed time= 2190.23 OPTIM> # of energy calls= 384 time= 16.30 %= 0.7 OPTIM> # of energy+gradient calls= 39635 time= 1675.34 %= 76.5 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0