OPTIM version 35127, 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> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> 1338 Cartesian coordinates will be optimised for 446 atoms 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 200 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 geopt> setting random initial vector for eigenvector 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= -1034.3968373491 kcal/mol potential> RMS force: .9785328189E-06 |gradient|=.3579344112E-04 D,D2,D3,E+,E-,E,RMS= 712.51 712.51 712.51 -1034.39648109 -1034.39648109 -1034.39683735 50.3 predicted gradient component= -0.8101324056E-06 xmylbfgs> Eigenvalue and RMS= 712.5122225 50.25387162 after 0 steps D,D2,D3,E+,E-,E,RMS= 541.95 541.95 541.95 -1034.39656638 -1034.39656637 -1034.39683735 43.2 predicted gradient component= -0.3878994903E-06 xmylbfgs> Eigenvalue, RMS, % change= 541.9477834 43.20767554 31.47248578 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 281.14 281.14 281.14 -1034.39669678 -1034.39669678 -1034.39683735 27.4 predicted gradient component= 0.2017486622E-05 xmylbfgs> Eigenvalue, RMS, % change= 281.1440701 27.40505139 92.76514823 after 2 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 140.80 140.80 140.79 -1034.39676695 -1034.39676695 -1034.39683735 11.6 predicted gradient component= 0.2424371814E-05 xmylbfgs> Eigenvalue, RMS, % change= 140.8013486 11.64650219 99.67427358 after 3 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 97.963 97.967 97.959 -1034.39678836 -1034.39678837 -1034.39683735 8.16 predicted gradient component= 0.2784076969E-05 xmylbfgs> Eigenvalue, RMS, % change= 97.96654211 8.156897428 43.72391389 after 4 steps, step: 0.1773419929 D,D2,D3,E+,E-,E,RMS= 77.311 77.311 77.311 -1034.39679869 -1034.39679869 -1034.39683735 6.64 predicted gradient component= 0.1263174454E-05 xmylbfgs> Eigenvalue, RMS, % change= 77.31102533 6.644211514 26.71742703 after 5 steps, step: 0.1115715334 D,D2,D3,E+,E-,E,RMS= 51.195 51.195 51.195 -1034.39681175 -1034.39681175 -1034.39683735 5.81 predicted gradient component= 0.1696434992E-05 xmylbfgs> Eigenvalue, RMS, % change= 51.19511225 5.808152086 51.01251259 after 6 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 36.476 36.476 36.476 -1034.39681911 -1034.39681911 -1034.39683735 6.39 predicted gradient component= 0.1795342541E-05 xmylbfgs> Eigenvalue, RMS, % change= 36.47647750 6.389833820 40.35103101 after 7 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 25.402 25.402 25.402 -1034.39682465 -1034.39682465 -1034.39683735 3.34 predicted gradient component= 0.2018737177E-05 xmylbfgs> Eigenvalue, RMS, % change= 25.40218375 3.343373677 43.59583357 after 8 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 20.671 20.671 20.671 -1034.39682701 -1034.39682702 -1034.39683735 2.93 predicted gradient component= 0.2138676791E-05 xmylbfgs> Eigenvalue, RMS, % change= 20.67080618 2.934528187 22.88917777 after 9 steps, step: 0.1041960452 D,D2,D3,E+,E-,E,RMS= 14.233 14.233 14.233 -1034.39683023 -1034.39683023 -1034.39683735 2.27 predicted gradient component= 0.2202568794E-05 xmylbfgs> Eigenvalue, RMS, % change= 14.23291199 2.271433742 45.23244572 after 10 steps, step: 0.1819485599 D,D2,D3,E+,E-,E,RMS= 12.274 12.274 12.274 -1034.39683121 -1034.39683121 -1034.39683735 4.29 predicted gradient component= 0.2167439561E-05 xmylbfgs> Eigenvalue, RMS, % change= 12.27384867 4.287568250 15.96127975 after 11 steps, step: 0.1374966233 D,D2,D3,E+,E-,E,RMS= 9.7789 9.7790 9.7788 -1034.39683246 -1034.39683246 -1034.39683735 1.56 predicted gradient component= 0.2188244252E-05 xmylbfgs> Eigenvalue, RMS, % change= 9.778994256 1.558128692 25.51238242 after 12 steps, step: 0.0357500566 D,D2,D3,E+,E-,E,RMS= 8.8451 8.8452 8.8451 -1034.39683292 -1034.39683293 -1034.39683735 1.24 predicted gradient component= 0.2179149305E-05 xmylbfgs> Eigenvalue, RMS, % change= 8.845239833 1.239651168 10.55657552 after 13 steps, step: 0.0353717339 D,D2,D3,E+,E-,E,RMS= 7.7981 7.7982 7.7980 -1034.39683345 -1034.39683345 -1034.39683735 1.11 predicted gradient component= 0.2234628482E-05 xmylbfgs> Eigenvalue, RMS, % change= 7.798238619 1.114829968 13.42612435 after 14 steps, step: 0.0488123293 D,D2,D3,E+,E-,E,RMS= 6.7558 6.7559 6.7558 -1034.39683397 -1034.39683397 -1034.39683735 1.99 predicted gradient component= 0.2271463018E-05 xmylbfgs> Eigenvalue, RMS, % change= 6.755876576 1.994583893 15.42896812 after 15 steps, step: 0.0841348329 D,D2,D3,E+,E-,E,RMS= 5.7919 5.7920 5.7918 -1034.39683445 -1034.39683446 -1034.39683735 1.15 predicted gradient component= 0.2340357241E-05 xmylbfgs> Eigenvalue, RMS, % change= 5.791963224 1.150026136 16.64225608 after 16 steps, step: 0.0663341163 D,D2,D3,E+,E-,E,RMS= 5.3151 5.3151 5.3150 -1034.39683469 -1034.39683469 -1034.39683735 0.833 predicted gradient component= 0.2403567123E-05 xmylbfgs> Eigenvalue, RMS, % change= 5.315105637 0.8332999873 8.971742408 after 17 steps, step: 0.0272185440 D,D2,D3,E+,E-,E,RMS= 4.8131 4.8131 4.8130 -1034.39683494 -1034.39683494 -1034.39683735 0.842 predicted gradient component= 0.2409592526E-05 xmylbfgs> Eigenvalue, RMS, % change= 4.813123664 0.8423363212 10.42944268 after 18 steps, step: 0.0530016572 D,D2,D3,E+,E-,E,RMS= 4.4576 4.4577 4.4575 -1034.39683512 -1034.39683512 -1034.39683735 1.57 predicted gradient component= 0.2470756044E-05 xmylbfgs> Eigenvalue, RMS, % change= 4.457652228 1.574606779 7.974409348 after 19 steps, step: 0.0718088218 D,D2,D3,E+,E-,E,RMS= 4.0432 4.0433 4.0432 -1034.39683533 -1034.39683533 -1034.39683735 0.741 predicted gradient component= 0.2489173312E-05 xmylbfgs> Eigenvalue, RMS, % change= 4.043252366 0.7414077896 10.24917130 after 20 steps, step: 0.0230667492 D,D2,D3,E+,E-,E,RMS= 3.7177 3.7178 3.7177 -1034.39683549 -1034.39683549 -1034.39683735 0.592 predicted gradient component= 0.2446086000E-05 xmylbfgs> Eigenvalue, RMS, % change= 3.717775683 0.5916064680 8.754607905 after 21 steps, step: 0.0367164522 D,D2,D3,E+,E-,E,RMS= 3.5145 3.5146 3.5144 -1034.39683559 -1034.39683559 -1034.39683735 0.596 predicted gradient component= 0.2500428309E-05 xmylbfgs> Eigenvalue, RMS, % change= 3.514605473 0.5964951095 5.780740132 after 22 steps, step: 0.0313763532 D,D2,D3,E+,E-,E,RMS= 3.3514 3.3515 3.3513 -1034.39683567 -1034.39683568 -1034.39683735 1.56 predicted gradient component= 0.2550109457E-05 xmylbfgs> Eigenvalue, RMS, % change= 3.351471509 1.561153508 4.867532496 after 23 steps, step: 0.0936253934 D,D2,D3,E+,E-,E,RMS= 3.0207 3.0208 3.0206 -1034.39683584 -1034.39683584 -1034.39683735 0.486 predicted gradient component= 0.2601154847E-05 xmylbfgs> Eigenvalue, RMS, % change= 3.020751798 0.4862711982 10.94825833 after 24 steps, step: 0.0189885880 D,D2,D3,E+,E-,E,RMS= 2.9094 2.9095 2.9092 -1034.39683589 -1034.39683590 -1034.39683735 0.460 predicted gradient component= 0.2596493687E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.909452388 0.4596095185 3.825441896 after 25 steps, step: 0.0096985587 D,D2,D3,E+,E-,E,RMS= 2.7033 2.7033 2.7032 -1034.39683599 -1034.39683600 -1034.39683735 0.561 predicted gradient component= 0.2662204679E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.703326811 0.5611561667 7.624885607 after 26 steps, step: 0.0354377273 D,D2,D3,E+,E-,E,RMS= 2.7193 2.7193 2.7192 -1034.39683599 -1034.39683599 -1034.39683735 1.60 predicted gradient component= 0.2746446626E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.719347151 1.597807852 0.5891244918 after 27 steps, step: 0.0661308264 D,D2,D3,E+,E-,E,RMS= 2.4614 2.4615 2.4613 -1034.39683612 -1034.39683612 -1034.39683735 0.476 predicted gradient component= 0.2740193850E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.461466481 0.4761024269 10.47670858 after 28 steps, step: 0.0081552250 D,D2,D3,E+,E-,E,RMS= 2.3900 2.3901 2.3898 -1034.39683615 -1034.39683616 -1034.39683735 0.351 predicted gradient component= 0.2716205927E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.390063989 0.3505075676 2.987471984 after 29 steps, step: 0.0115149867 D,D2,D3,E+,E-,E,RMS= 2.2693 2.2693 2.2693 -1034.39683621 -1034.39683622 -1034.39683735 0.407 predicted gradient component= 0.2731781024E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.269342389 0.4073264760 5.319673253 after 30 steps, step: 0.0382508514 D,D2,D3,E+,E-,E,RMS= 2.1323 2.1324 2.1323 -1034.39683628 -1034.39683629 -1034.39683735 0.533 predicted gradient component= 0.2784986464E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.132403048 0.5333355191 6.421831986 after 31 steps, step: 0.0459598199 D,D2,D3,E+,E-,E,RMS= 2.0323 2.0324 2.0322 -1034.39683633 -1034.39683634 -1034.39683735 0.578 predicted gradient component= 0.2853198566E-05 xmylbfgs> Eigenvalue, RMS, % change= 2.032367897 0.5776847146 4.922098530 after 32 steps, step: 0.0625272410 D,D2,D3,E+,E-,E,RMS= 1.9421 1.9422 1.9420 -1034.39683638 -1034.39683638 -1034.39683735 0.355 predicted gradient component= 0.2872980076E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.942169245 0.3547503531 4.644222034 after 33 steps, step: 0.0095083267 D,D2,D3,E+,E-,E,RMS= 1.8105 1.8106 1.8104 -1034.39683644 -1034.39683645 -1034.39683735 0.438 predicted gradient component= 0.2907768248E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.810628844 0.4381462004 7.264901480 after 34 steps, step: 0.0246065660 D,D2,D3,E+,E-,E,RMS= 1.6927 1.6929 1.6926 -1034.39683650 -1034.39683651 -1034.39683735 0.418 predicted gradient component= 0.2940623745E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.692859057 0.4175662977 6.956857152 after 35 steps, step: 0.0367933583 D,D2,D3,E+,E-,E,RMS= 1.7229 1.7230 1.7228 -1034.39683648 -1034.39683649 -1034.39683735 1.26 predicted gradient component= 0.2987235348E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.723043973 1.260872590 1.751836651 after 36 steps, step: 0.0628341043 D,D2,D3,E+,E-,E,RMS= 1.5402 1.5403 1.5401 -1034.39683658 -1034.39683658 -1034.39683735 0.307 predicted gradient component= 0.2999172466E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.540253941 0.3069428392 11.86752572 after 37 steps, step: 0.0101185372 D,D2,D3,E+,E-,E,RMS= 1.5120 1.5122 1.5119 -1034.39683659 -1034.39683660 -1034.39683735 0.240 predicted gradient component= 0.3031232154E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.512150984 0.2399684454 1.858475548 after 38 steps, step: 0.0039642393 D,D2,D3,E+,E-,E,RMS= 1.4416 1.4417 1.4416 -1034.39683663 -1034.39683663 -1034.39683735 0.297 predicted gradient component= 0.3055788511E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.441658123 0.2972049829 4.889707199 after 39 steps, step: 0.0195036129 D,D2,D3,E+,E-,E,RMS= 1.3907 1.3908 1.3907 -1034.39683665 -1034.39683666 -1034.39683735 0.726 predicted gradient component= 0.3089098755E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.390786530 0.7257357804 3.657757100 after 40 steps, step: 0.0416730180 D,D2,D3,E+,E-,E,RMS= 1.3237 1.3239 1.3236 -1034.39683668 -1034.39683669 -1034.39683735 0.345 predicted gradient component= 0.3105128599E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.323850056 0.3445389043 5.056197573 after 41 steps, step: 0.0182504854 D,D2,D3,E+,E-,E,RMS= 1.2785 1.2786 1.2784 -1034.39683671 -1034.39683671 -1034.39683735 0.225 predicted gradient component= 0.3139007276E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.278594075 0.2249636371 3.539511260 after 42 steps, step: 0.0247958599 D,D2,D3,E+,E-,E,RMS= 1.2498 1.2499 1.2497 -1034.39683672 -1034.39683673 -1034.39683735 0.228 predicted gradient component= 0.3162654139E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.249912209 0.2280509185 2.294710401 after 43 steps, step: 0.0215809256 D,D2,D3,E+,E-,E,RMS= 1.2344 1.2345 1.2343 -1034.39683673 -1034.39683674 -1034.39683735 0.742 predicted gradient component= 0.3183117769E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.234548090 0.7418714803 1.244513611 after 44 steps, step: 0.0383369719 D,D2,D3,E+,E-,E,RMS= 1.1771 1.1772 1.1770 -1034.39683676 -1034.39683676 -1034.39683735 0.244 predicted gradient component= 0.3221998668E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.177203928 0.2435026567 4.871217355 after 45 steps, step: 0.0100444100 D,D2,D3,E+,E-,E,RMS= 1.1525 1.1525 1.1524 -1034.39683677 -1034.39683678 -1034.39683735 0.173 predicted gradient component= 0.3224386091E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.152543123 0.1728906432 2.139686139 after 46 steps, step: 0.0058658660 D,D2,D3,E+,E-,E,RMS= 1.1191 1.1192 1.1190 -1034.39683679 -1034.39683679 -1034.39683735 0.258 predicted gradient component= 0.3257810022E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.119246028 0.2579481176 2.974957533 after 47 steps, step: 0.0135544059 D,D2,D3,E+,E-,E,RMS= 1.0730 1.0730 1.0729 -1034.39683681 -1034.39683682 -1034.39683735 0.330 predicted gradient component= 0.3279410521E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.073035941 0.3296891029 4.306480915 after 48 steps, step: 0.0206827193 D,D2,D3,E+,E-,E,RMS= 1.0844 1.0845 1.0842 -1034.39683680 -1034.39683681 -1034.39683735 0.785 predicted gradient component= 0.3320224096E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.084480623 0.7846241695 1.055314574 after 49 steps, step: 0.0379837268 D,D2,D3,E+,E-,E,RMS= 1.0215 1.0216 1.0214 -1034.39683684 -1034.39683684 -1034.39683735 0.178 predicted gradient component= 0.3318291419E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.021631035 0.1780610727 6.151887042 after 50 steps, step: 0.0098122148 D,D2,D3,E+,E-,E,RMS= 1.0129 1.0129 1.0128 -1034.39683684 -1034.39683685 -1034.39683735 0.150 predicted gradient component= 0.3310105967E-05 xmylbfgs> Eigenvalue, RMS, % change= 1.012936705 0.1503387785 0.8583290732 after 51 steps, step: 0.0021193307 D,D2,D3,E+,E-,E,RMS= 0.98877 0.98885 0.98870 -1034.39683685 -1034.39683686 -1034.39683735 0.192 predicted gradient component= 0.3321474651E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9888459587 0.1919956134 2.436248658 after 52 steps, step: 0.0083347255 D,D2,D3,E+,E-,E,RMS= 0.95882 0.95888 0.95877 -1034.39683687 -1034.39683687 -1034.39683735 0.246 predicted gradient component= 0.3338300303E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9588826074 0.2455837305 3.124819555 after 53 steps, step: 0.0178213145 D,D2,D3,E+,E-,E,RMS= 0.95400 0.95405 0.95394 -1034.39683687 -1034.39683688 -1034.39683735 0.524 predicted gradient component= 0.3377181201E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9540485664 0.5235453631 0.5066871076 after 54 steps, step: 0.0363232773 D,D2,D3,E+,E-,E,RMS= 0.91704 0.91710 0.91699 -1034.39683689 -1034.39683689 -1034.39683735 0.158 predicted gradient component= 0.3370587365E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9170994574 0.1575536027 4.028909693 after 55 steps, step: 0.0042864161 D,D2,D3,E+,E-,E,RMS= 0.90616 0.90626 0.90606 -1034.39683689 -1034.39683690 -1034.39683735 0.146 predicted gradient component= 0.3391505743E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9062570031 0.1464076619 1.196399511 after 56 steps, step: 0.0044129901 D,D2,D3,E+,E-,E,RMS= 0.88013 0.88021 0.88005 -1034.39683691 -1034.39683691 -1034.39683735 0.189 predicted gradient component= 0.3419586392E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8802118899 0.1886496438 2.958959483 after 57 steps, step: 0.0207783567 D,D2,D3,E+,E-,E,RMS= 0.89066 0.89073 0.89059 -1034.39683690 -1034.39683691 -1034.39683735 0.704 predicted gradient component= 0.3470518095E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8907303448 0.7035630487 1.180879823 after 58 steps, step: 0.0421071330 D,D2,D3,E+,E-,E,RMS= 0.84409 0.84417 0.84401 -1034.39683692 -1034.39683693 -1034.39683735 0.176 predicted gradient component= 0.3463924259E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8441700680 0.1762176560 5.515509089 after 59 steps, step: 0.0032932806 D,D2,D3,E+,E-,E,RMS= 0.83355 0.83367 0.83344 -1034.39683693 -1034.39683694 -1034.39683735 0.126 predicted gradient component= 0.3476316124E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8336655641 0.1260716080 1.260038118 after 60 steps, step: 0.0061990118 D,D2,D3,E+,E-,E,RMS= 0.81420 0.81430 0.81410 -1034.39683694 -1034.39683695 -1034.39683735 0.166 predicted gradient component= 0.3486661626E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8143020783 0.1661397158 2.377924152 after 61 steps, step: 0.0219282477 D,D2,D3,E+,E-,E,RMS= 0.78838 0.78850 0.78827 -1034.39683695 -1034.39683696 -1034.39683735 0.217 predicted gradient component= 0.3526110959E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7884974232 0.2174035250 3.272636574 after 62 steps, step: 0.0279448510 D,D2,D3,E+,E-,E,RMS= 0.76583 0.76590 0.76576 -1034.39683696 -1034.39683697 -1034.39683735 0.443 predicted gradient component= 0.3570903573E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7658979234 0.4434257258 2.950719563 after 63 steps, step: 0.0757483654 D,D2,D3,E+,E-,E,RMS= 0.73026 0.73036 0.73017 -1034.39683698 -1034.39683699 -1034.39683735 0.168 predicted gradient component= 0.3589320841E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7303591655 0.1676962691 4.865928929 after 64 steps, step: 0.0059870091 D,D2,D3,E+,E-,E,RMS= 0.71422 0.71432 0.71412 -1034.39683699 -1034.39683700 -1034.39683735 0.189 predicted gradient component= 0.3608647603E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7143165807 0.1887805748 2.245864818 after 65 steps, step: 0.0058469179 D,D2,D3,E+,E-,E,RMS= 0.67871 0.67879 0.67862 -1034.39683701 -1034.39683701 -1034.39683735 0.253 predicted gradient component= 0.3589548214E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6787918351 0.2529178192 5.233525767 after 66 steps, step: 0.0200410827 D,D2,D3,E+,E-,E,RMS= 0.70929 0.70938 0.70920 -1034.39683699 -1034.39683700 -1034.39683735 0.836 predicted gradient component= 0.3669583748E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7093837398 0.8361072274 4.312462075 after 67 steps, step: 0.0523089602 D,D2,D3,E+,E-,E,RMS= 0.64104 0.64112 0.64096 -1034.39683702 -1034.39683703 -1034.39683735 0.156 predicted gradient component= 0.3653326530E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6411202870 0.1560316819 10.64752656 after 68 steps, step: 0.0103731011 D,D2,D3,E+,E-,E,RMS= 0.63506 0.63512 0.63501 -1034.39683703 -1034.39683704 -1034.39683735 0.119 predicted gradient component= 0.3644231583E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6351163060 0.1193264843 0.9453356710 after 69 steps, step: 0.0058490670 D,D2,D3,E+,E-,E,RMS= 0.62225 0.62232 0.62217 -1034.39683703 -1034.39683704 -1034.39683735 0.124 predicted gradient component= 0.3664126780E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6223220192 0.1240707308 2.055894923 after 70 steps, step: 0.0221715000 D,D2,D3,E+,E-,E,RMS= 0.61474 0.61482 0.61467 -1034.39683704 -1034.39683705 -1034.39683735 0.345 predicted gradient component= 0.3660829861E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6148200458 0.3452078262 1.220190118 after 71 steps, step: 0.0270600852 D,D2,D3,E+,E-,E,RMS= 0.60125 0.60131 0.60120 -1034.39683704 -1034.39683705 -1034.39683735 0.159 predicted gradient component= 0.3689820005E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6013074633 0.1587699727 2.247200187 after 72 steps, step: 0.0089703509 D,D2,D3,E+,E-,E,RMS= 0.59023 0.59029 0.59017 -1034.39683705 -1034.39683706 -1034.39683735 0.116 predicted gradient component= 0.3730860954E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5902904566 0.1160613166 1.866370465 after 73 steps, step: 0.0117893760 D,D2,D3,E+,E-,E,RMS= 0.58118 0.58127 0.58109 -1034.39683705 -1034.39683706 -1034.39683735 0.151 predicted gradient component= 0.3710624696E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5812693264 0.1511761124 1.551970799 after 74 steps, step: 0.0126031154 D,D2,D3,E+,E-,E,RMS= 0.56092 0.56102 0.56082 -1034.39683706 -1034.39683707 -1034.39683735 0.208 predicted gradient component= 0.3747459232E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5610164519 0.2078981694 3.610032189 after 75 steps, step: 0.0261527314 D,D2,D3,E+,E-,E,RMS= 0.56048 0.56059 0.56037 -1034.39683707 -1034.39683707 -1034.39683735 0.473 predicted gradient component= 0.3789068614E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5605901580 0.4725447153 0.7604375824E-01 after 76 steps, step: 0.0473534598 D,D2,D3,E+,E-,E,RMS= 0.53607 0.53616 0.53597 -1034.39683708 -1034.39683708 -1034.39683735 0.118 predicted gradient component= 0.3795776138E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5361640848 0.1182523810 4.555708580 after 77 steps, step: 0.0058248572 D,D2,D3,E+,E-,E,RMS= 0.53064 0.53071 0.53056 -1034.39683708 -1034.39683709 -1034.39683735 0.109 predicted gradient component= 0.3776222002E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5307121834 0.1091312889 1.027280245 after 78 steps, step: 0.0032357648 D,D2,D3,E+,E-,E,RMS= 0.51585 0.51596 0.51574 -1034.39683709 -1034.39683709 -1034.39683735 0.141 predicted gradient component= 0.3813283911E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5159636917 0.1406989282 2.858435969 after 79 steps, step: 0.0089446931 D,D2,D3,E+,E-,E,RMS= 0.49917 0.49927 0.49906 -1034.39683710 -1034.39683710 -1034.39683735 0.309 predicted gradient component= 0.3821014616E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4992713789 0.3089347773 3.343334591 after 80 steps, step: 0.0251968861 D,D2,D3,E+,E-,E,RMS= 0.48237 0.48245 0.48229 -1034.39683710 -1034.39683711 -1034.39683735 0.183 predicted gradient component= 0.3878199095E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4824459313 0.1829150385 3.487530217 after 81 steps, step: 0.0253432821 D,D2,D3,E+,E-,E,RMS= 0.47337 0.47343 0.47331 -1034.39683711 -1034.39683712 -1034.39683735 0.115 predicted gradient component= 0.3901845957E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4734326536 0.1146221334 1.903814119 after 82 steps, step: 0.0091497479 D,D2,D3,E+,E-,E,RMS= 0.46358 0.46368 0.46349 -1034.39683711 -1034.39683712 -1034.39683735 0.116 predicted gradient component= 0.3909690349E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4636772124 0.1163651349 2.103929409 after 83 steps, step: 0.0162463099 D,D2,D3,E+,E-,E,RMS= 0.45168 0.45178 0.45158 -1034.39683712 -1034.39683713 -1034.39683735 0.169 predicted gradient component= 0.3947661753E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4517842441 0.1690776021 2.632444229 after 84 steps, step: 0.0226077175 D,D2,D3,E+,E-,E,RMS= 0.43909 0.43917 0.43901 -1034.39683713 -1034.39683713 -1034.39683735 0.158 predicted gradient component= 0.3980858310E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4391692825 0.1581451141 2.872459929 after 85 steps, step: 0.0370990541 D,D2,D3,E+,E-,E,RMS= 0.43115 0.43126 0.43105 -1034.39683713 -1034.39683714 -1034.39683735 0.108 predicted gradient component= 0.4008370524E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4312577445 0.1082928903 1.834526583 after 86 steps, step: 0.0068317674 D,D2,D3,E+,E-,E,RMS= 0.42143 0.42155 0.42130 -1034.39683713 -1034.39683714 -1034.39683735 0.125 predicted gradient component= 0.4036678547E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4215458599 0.1249670268 2.303873797 after 87 steps, step: 0.0109500245 D,D2,D3,E+,E-,E,RMS= 0.41114 0.41122 0.41107 -1034.39683714 -1034.39683715 -1034.39683735 0.172 predicted gradient component= 0.4037588042E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4112222004 0.1722359169 2.510482027 after 88 steps, step: 0.0174727250 D,D2,D3,E+,E-,E,RMS= 0.40154 0.40167 0.40141 -1034.39683714 -1034.39683715 -1034.39683735 0.187 predicted gradient component= 0.4092612471E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4016692246 0.1870775826 2.378319088 after 89 steps, step: 0.0332013424 D,D2,D3,E+,E-,E,RMS= 0.39348 0.39352 0.39345 -1034.39683715 -1034.39683716 -1034.39683735 0.105 predicted gradient component= 0.4124672159E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3935241156 0.1054434023 2.069786487 after 90 steps, step: 0.0063727427 D,D2,D3,E+,E-,E,RMS= 0.38579 0.38585 0.38572 -1034.39683715 -1034.39683716 -1034.39683735 0.110 predicted gradient component= 0.4092953532E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3858515520 0.1102564567 1.988475506 after 91 steps, step: 0.0109580707 D,D2,D3,E+,E-,E,RMS= 0.37881 0.37886 0.37876 -1034.39683716 -1034.39683716 -1034.39683735 0.144 predicted gradient component= 0.4186404112E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3788553800 0.1436412549 1.846660341 after 92 steps, step: 0.0164245811 D,D2,D3,E+,E-,E,RMS= 0.37013 0.37022 0.37003 -1034.39683716 -1034.39683717 -1034.39683735 0.149 predicted gradient component= 0.4165599421E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3702210185 0.1491263900 2.332218061 after 93 steps, step: 0.0305854067 D,D2,D3,E+,E-,E,RMS= 0.36387 0.36393 0.36381 -1034.39683716 -1034.39683717 -1034.39683735 0.954E-01 predicted gradient component= 0.4214143701E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3639320251 0.9538705938E-01 1.728068158 after 94 steps, step: 0.0089811549 D,D2,D3,E+,E-,E,RMS= 0.35796 0.35805 0.35787 -1034.39683717 -1034.39683717 -1034.39683735 0.978E-01 predicted gradient component= 0.4231196726E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3580492602 0.9780662539E-01 1.643004332 after 95 steps, step: 0.0101436613 D,D2,D3,E+,E-,E,RMS= 0.35253 0.35266 0.35241 -1034.39683717 -1034.39683718 -1034.39683735 0.132 predicted gradient component= 0.4278831511E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3526605258 0.1319690920 1.528023145 after 96 steps, step: 0.0141220049 D,D2,D3,E+,E-,E,RMS= 0.34474 0.34482 0.34466 -1034.39683717 -1034.39683718 -1034.39683735 0.116 predicted gradient component= 0.4266667020E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3448191592 0.1159987153 2.274051890 after 97 steps, step: 0.0196820081 D,D2,D3,E+,E-,E,RMS= 0.33752 0.33763 0.33742 -1034.39683718 -1034.39683718 -1034.39683735 0.132 predicted gradient component= 0.4335106496E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3376265972 0.1320892777 2.130330386 after 98 steps, step: 0.0200002383 D,D2,D3,E+,E-,E,RMS= 0.33073 0.33077 0.33068 -1034.39683718 -1034.39683719 -1034.39683735 0.104 predicted gradient component= 0.4339995030E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3307704232 0.1038179609 2.072789299 after 99 steps, step: 0.0175580855 D,D2,D3,E+,E-,E,RMS= 0.32519 0.32524 0.32514 -1034.39683718 -1034.39683719 -1034.39683735 0.845E-01 predicted gradient component= 0.4367848305E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3252437727 0.8453512073E-01 1.699233328 after 100 steps, step: 0.0072539124 D,D2,D3,E+,E-,E,RMS= 0.31671 0.31683 0.31658 -1034.39683719 -1034.39683720 -1034.39683735 0.171 predicted gradient component= 0.4425146471E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3168303126 0.1706249987 2.655509811 after 101 steps, step: 0.0250305934 D,D2,D3,E+,E-,E,RMS= 0.31178 0.31188 0.31167 -1034.39683719 -1034.39683720 -1034.39683735 0.143 predicted gradient component= 0.4462663128E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3118826341 0.1432594757 1.586391151 after 102 steps, step: 0.0181334495 D,D2,D3,E+,E-,E,RMS= 0.30783 0.30792 0.30774 -1034.39683719 -1034.39683720 -1034.39683735 0.842E-01 predicted gradient component= 0.4444473234E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3079237774 0.8421101191E-01 1.285661268 after 103 steps, step: 0.0023090744 D,D2,D3,E+,E-,E,RMS= 0.30283 0.30297 0.30268 -1034.39683719 -1034.39683720 -1034.39683735 0.762E-01 predicted gradient component= 0.4472553883E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3029735597 0.7622481694E-01 1.633877776 after 104 steps, step: 0.0042161664 D,D2,D3,E+,E-,E,RMS= 0.29677 0.29684 0.29671 -1034.39683720 -1034.39683721 -1034.39683735 0.106 predicted gradient component= 0.4524849828E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2968380635 0.1056020656 2.066950626 after 105 steps, step: 0.0136591794 D,D2,D3,E+,E-,E,RMS= 0.29440 0.29450 0.29430 -1034.39683720 -1034.39683721 -1034.39683735 0.266 predicted gradient component= 0.4579874258E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2944954494 0.2655912958 0.7954669933 after 106 steps, step: 0.0325579524 D,D2,D3,E+,E-,E,RMS= 0.28598 0.28603 0.28594 -1034.39683720 -1034.39683721 -1034.39683735 0.771E-01 predicted gradient component= 0.4590560820E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2860291409 0.7713164162E-01 2.959946120 after 107 steps, step: 0.0046070222 D,D2,D3,E+,E-,E,RMS= 0.28395 0.28405 0.28385 -1034.39683720 -1034.39683721 -1034.39683735 0.602E-01 predicted gradient component= 0.4596927283E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2840514813 0.6018633351E-01 0.6962328104 after 108 steps, step: 0.0031548955 D,D2,D3,E+,E-,E,RMS= 0.28096 0.28106 0.28086 -1034.39683720 -1034.39683721 -1034.39683735 0.611E-01 predicted gradient component= 0.4615799298E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2810562047 0.6109407321E-01 1.065721582 after 109 steps, step: 0.0108192522 D,D2,D3,E+,E-,E,RMS= 0.28154 0.28160 0.28147 -1034.39683720 -1034.39683721 -1034.39683735 0.239 predicted gradient component= 0.4688217814E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2815980066 0.2391015964 0.1924026082 after 110 steps, step: 0.0203347057 D,D2,D3,E+,E-,E,RMS= 0.27596 0.27605 0.27586 -1034.39683721 -1034.39683722 -1034.39683735 0.752E-01 predicted gradient component= 0.4695039024E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2760517853 0.7521777560E-01 2.009123504 after 111 steps, step: 0.0013273442 D,D2,D3,E+,E-,E,RMS= 0.27387 0.27397 0.27376 -1034.39683721 -1034.39683722 -1034.39683735 0.499E-01 predicted gradient component= 0.4702997103E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2739738320 0.4986301801E-01 0.7584495477 after 112 steps, step: 0.0044402875 D,D2,D3,E+,E-,E,RMS= 0.27056 0.27062 0.27050 -1034.39683721 -1034.39683722 -1034.39683735 0.693E-01 predicted gradient component= 0.4749722393E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2706171635 0.6932162912E-01 1.240375330 after 113 steps, step: 0.0133537298 D,D2,D3,E+,E-,E,RMS= 0.26624 0.26630 0.26617 -1034.39683721 -1034.39683722 -1034.39683735 0.858E-01 predicted gradient component= 0.4793719199E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2663021540 0.8581434764E-01 1.620343455 after 114 steps, step: 0.0165875066 D,D2,D3,E+,E-,E,RMS= 0.26755 0.26766 0.26745 -1034.39683721 -1034.39683722 -1034.39683735 0.276 predicted gradient component= 0.4914909368E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2676559295 0.2758693560 0.5057894806 after 115 steps, step: 0.0438928011 D,D2,D3,E+,E-,E,RMS= 0.25900 0.25906 0.25894 -1034.39683721 -1034.39683722 -1034.39683735 0.590E-01 predicted gradient component= 0.4897856343E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2590564726 0.5904298765E-01 3.319529850 after 116 steps, step: 0.0086495996 D,D2,D3,E+,E-,E,RMS= 0.25759 0.25765 0.25753 -1034.39683722 -1034.39683723 -1034.39683735 0.565E-01 predicted gradient component= 0.4909452400E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2576521923 0.5650876235E-01 0.5450294070 after 117 steps, step: 0.0028681915 D,D2,D3,E+,E-,E,RMS= 0.25264 0.25272 0.25255 -1034.39683722 -1034.39683723 -1034.39683735 0.817E-01 predicted gradient component= 0.4897742656E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2527229670 0.8165416266E-01 1.950446144 after 118 steps, step: 0.0057507434 D,D2,D3,E+,E-,E,RMS= 0.25119 0.25128 0.25110 -1034.39683722 -1034.39683723 -1034.39683735 0.244 predicted gradient component= 0.4977437129E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2512776142 0.2437654688 0.5752015750 after 119 steps, step: 0.0197975293 D,D2,D3,E+,E-,E,RMS= 0.24479 0.24490 0.24467 -1034.39683722 -1034.39683723 -1034.39683735 0.851E-01 predicted gradient component= 0.4987214197E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2449046495 0.8511680752E-01 2.602222820 after 120 steps, step: 0.0055757598 D,D2,D3,E+,E-,E,RMS= 0.24270 0.24282 0.24258 -1034.39683722 -1034.39683723 -1034.39683735 0.576E-01 predicted gradient component= 0.5012452675E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2428217509 0.5759746504E-01 0.8577891299 after 121 steps, step: 0.0078436924 D,D2,D3,E+,E-,E,RMS= 0.24047 0.24061 0.24033 -1034.39683722 -1034.39683723 -1034.39683735 0.581E-01 predicted gradient component= 0.5057245289E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2406110918 0.5809734925E-01 0.9187686008 after 122 steps, step: 0.0130116011 D,D2,D3,E+,E-,E,RMS= 0.23766 0.23775 0.23757 -1034.39683723 -1034.39683724 -1034.39683735 0.118 predicted gradient component= 0.5098513611E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2377486884 0.1181677479 1.203961809 after 123 steps, step: 0.0136446583 D,D2,D3,E+,E-,E,RMS= 0.23445 0.23454 0.23436 -1034.39683723 -1034.39683724 -1034.39683735 0.640E-01 predicted gradient component= 0.5133983905E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2345381919 0.6403724789E-01 1.368858709 after 124 steps, step: 0.0137971360 D,D2,D3,E+,E-,E,RMS= 0.23147 0.23159 0.23135 -1034.39683723 -1034.39683724 -1034.39683735 0.604E-01 predicted gradient component= 0.5157289706E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2315903418 0.6041111412E-01 1.272872657 after 125 steps, step: 0.0071905376 D,D2,D3,E+,E-,E,RMS= 0.22638 0.22644 0.22632 -1034.39683723 -1034.39683724 -1034.39683735 0.815E-01 predicted gradient component= 0.5195374797E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2264368108 0.8147298261E-01 2.275924525 after 126 steps, step: 0.0146092046 D,D2,D3,E+,E-,E,RMS= 0.23034 0.23042 0.23026 -1034.39683723 -1034.39683724 -1034.39683735 0.299 predicted gradient component= 0.5261654223E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2304153206 0.2991133900 1.726668953 after 127 steps, step: 0.0196297599 D,D2,D3,E+,E-,E,RMS= 0.22127 0.22136 0.22118 -1034.39683723 -1034.39683724 -1034.39683735 0.690E-01 predicted gradient component= 0.5234483069E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2213563817 0.6896299604E-01 4.092467930 after 128 steps, step: 0.0058177116 D,D2,D3,E+,E-,E,RMS= 0.22004 0.22013 0.21995 -1034.39683723 -1034.39683724 -1034.39683735 0.484E-01 predicted gradient component= 0.5251649782E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2201303070 0.4838503376E-01 0.5569767761 after 129 steps, step: 0.0010973537 D,D2,D3,E+,E-,E,RMS= 0.21755 0.21766 0.21743 -1034.39683724 -1034.39683725 -1034.39683735 0.602E-01 predicted gradient component= 0.5244032764E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2176588313 0.6016461929E-01 1.135481507 after 130 steps, step: 0.0032502451 D,D2,D3,E+,E-,E,RMS= 0.21462 0.21474 0.21451 -1034.39683724 -1034.39683725 -1034.39683735 0.898E-01 predicted gradient component= 0.5263359526E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2147384181 0.8978607307E-01 1.359986352 after 131 steps, step: 0.0046708425 D,D2,D3,E+,E-,E,RMS= 0.21114 0.21118 0.21109 -1034.39683724 -1034.39683725 -1034.39683735 0.684E-01 predicted gradient component= 0.5309516382E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2111795813 0.6844074725E-01 1.685218238 after 132 steps, step: 0.0086877434 D,D2,D3,E+,E-,E,RMS= 0.20900 0.20906 0.20893 -1034.39683724 -1034.39683725 -1034.39683735 0.578E-01 predicted gradient component= 0.5297124517E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2090633300 0.5779098282E-01 1.012253699 after 133 steps, step: 0.0041917230 D,D2,D3,E+,E-,E,RMS= 0.20729 0.20738 0.20721 -1034.39683724 -1034.39683725 -1034.39683735 0.549E-01 predicted gradient component= 0.5289734872E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2073752179 0.5487792527E-01 0.8140375251 after 134 steps, step: 0.0036230417 D,D2,D3,E+,E-,E,RMS= 0.20577 0.20585 0.20569 -1034.39683724 -1034.39683725 -1034.39683735 0.830E-01 predicted gradient component= 0.5344872989E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2058522970 0.8298791800E-01 0.7398124188 after 135 steps, step: 0.0050063072 D,D2,D3,E+,E-,E,RMS= 0.20369 0.20381 0.20357 -1034.39683724 -1034.39683725 -1034.39683735 0.605E-01 predicted gradient component= 0.5348283594E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2038132980 0.6048813489E-01 1.000424940 after 136 steps, step: 0.0036220732 D,D2,D3,E+,E-,E,RMS= 0.19977 0.19981 0.19972 -1034.39683724 -1034.39683725 -1034.39683735 0.540E-01 predicted gradient component= 0.5379320100E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1998121534 0.5395515011E-01 2.002453049 after 137 steps, step: 0.0102439554 D,D2,D3,E+,E-,E,RMS= 0.19840 0.19848 0.19832 -1034.39683724 -1034.39683726 -1034.39683735 0.110 predicted gradient component= 0.5400579539E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1984826495 0.1100763850 0.6698337865 after 138 steps, step: 0.0070229557 D,D2,D3,E+,E-,E,RMS= 0.19646 0.19655 0.19637 -1034.39683725 -1034.39683726 -1034.39683735 0.540E-01 predicted gradient component= 0.5440483619E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1965504150 0.5397625759E-01 0.9830732365 after 139 steps, step: 0.0038660654 D,D2,D3,E+,E-,E,RMS= 0.19466 0.19475 0.19457 -1034.39683725 -1034.39683726 -1034.39683735 0.470E-01 predicted gradient component= 0.5437641448E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1947488954 0.4700258710E-01 0.9250474187 after 140 steps, step: 0.0037867768 D,D2,D3,E+,E-,E,RMS= 0.19284 0.19295 0.19274 -1034.39683725 -1034.39683726 -1034.39683735 0.620E-01 predicted gradient component= 0.5457309271E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1929468732 0.6198462603E-01 0.9339473635 after 141 steps, step: 0.0047998454 D,D2,D3,E+,E-,E,RMS= 0.19214 0.19222 0.19206 -1034.39683725 -1034.39683726 -1034.39683735 0.177 predicted gradient component= 0.5490278454E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1922226397 0.1774301870 0.3767680174 after 142 steps, step: 0.0108670158 D,D2,D3,E+,E-,E,RMS= 0.18889 0.18894 0.18884 -1034.39683725 -1034.39683726 -1034.39683735 0.649E-01 predicted gradient component= 0.5499941835E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1889371834 0.6485062311E-01 1.738914632 after 143 steps, step: 0.0016375070 D,D2,D3,E+,E-,E,RMS= 0.18740 0.18748 0.18733 -1034.39683725 -1034.39683726 -1034.39683735 0.440E-01 predicted gradient component= 0.5507331480E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1874788990 0.4398220105E-01 0.7778392224 after 144 steps, step: 0.0019410050 D,D2,D3,E+,E-,E,RMS= 0.18599 0.18607 0.18591 -1034.39683725 -1034.39683726 -1034.39683735 0.526E-01 predicted gradient component= 0.5533024705E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1860715050 0.5263375946E-01 0.7563726645 after 145 steps, step: 0.0039682943 D,D2,D3,E+,E-,E,RMS= 0.18363 0.18372 0.18354 -1034.39683725 -1034.39683726 -1034.39683735 0.590E-01 predicted gradient component= 0.5550759852E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1837150126 0.5902413061E-01 1.282689053 after 146 steps, step: 0.0064729183 D,D2,D3,E+,E-,E,RMS= 0.18418 0.18426 0.18411 -1034.39683725 -1034.39683726 -1034.39683735 0.183 predicted gradient component= 0.5572132977E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1842583610 0.1830463714 0.2948839797 after 147 steps, step: 0.0148712033 D,D2,D3,E+,E-,E,RMS= 0.18040 0.18051 0.18030 -1034.39683725 -1034.39683726 -1034.39683735 0.440E-01 predicted gradient component= 0.5585093277E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1805055347 0.4403158160E-01 2.079064411 after 148 steps, step: 0.0023194008 D,D2,D3,E+,E-,E,RMS= 0.17982 0.17991 0.17973 -1034.39683725 -1034.39683726 -1034.39683735 0.393E-01 predicted gradient component= 0.5573951967E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1799053029 0.3925803417E-01 0.3336376450 after 149 steps, step: 0.0006816580 D,D2,D3,E+,E-,E,RMS= 0.17744 0.17748 0.17740 -1034.39683725 -1034.39683727 -1034.39683735 0.619E-01 predicted gradient component= 0.5627384780E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1774769754 0.6188185088E-01 1.368249277 after 150 steps, step: 0.0063615465 D,D2,D3,E+,E-,E,RMS= 0.17670 0.17676 0.17665 -1034.39683726 -1034.39683727 -1034.39683735 0.155 predicted gradient component= 0.5649212653E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1767579074 0.1551396683 0.4068095474 after 151 steps, step: 0.0143108613 D,D2,D3,E+,E-,E,RMS= 0.17377 0.17383 0.17371 -1034.39683726 -1034.39683727 -1034.39683735 0.521E-01 predicted gradient component= 0.5667402547E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1738269315 0.5207234874E-01 1.686146046 after 152 steps, step: 0.0026187732 D,D2,D3,E+,E-,E,RMS= 0.17245 0.17254 0.17236 -1034.39683726 -1034.39683727 -1034.39683735 0.431E-01 predicted gradient component= 0.5685251381E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1725433249 0.4314221416E-01 0.7439328881 after 153 steps, step: 0.0054760781 D,D2,D3,E+,E-,E,RMS= 0.17088 0.17095 0.17081 -1034.39683726 -1034.39683727 -1034.39683735 0.503E-01 predicted gradient component= 0.5714809959E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1709497838 0.5029386566E-01 0.9321691369 after 154 steps, step: 0.0098720002 D,D2,D3,E+,E-,E,RMS= 0.16839 0.16845 0.16834 -1034.39683726 -1034.39683727 -1034.39683735 0.922E-01 predicted gradient component= 0.5779043022E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1684515213 0.9219676801E-01 1.483075052 after 155 steps, step: 0.0150921203 D,D2,D3,E+,E-,E,RMS= 0.16672 0.16678 0.16665 -1034.39683726 -1034.39683727 -1034.39683735 0.753E-01 predicted gradient component= 0.5832589522E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1667773573 0.7531086440E-01 1.003831703 after 156 steps, step: 0.0175817572 D,D2,D3,E+,E-,E,RMS= 0.16552 0.16562 0.16543 -1034.39683726 -1034.39683727 -1034.39683735 0.389E-01 predicted gradient component= 0.5820311344E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1656159272 0.3892571334E-01 0.7012792616 after 157 steps, step: 0.0036718621 D,D2,D3,E+,E-,E,RMS= 0.16452 0.16463 0.16442 -1034.39683726 -1034.39683727 -1034.39683735 0.438E-01 predicted gradient component= 0.5818037607E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1646285355 0.4377435517E-01 0.5997694316 after 158 steps, step: 0.0027422464 D,D2,D3,E+,E-,E,RMS= 0.16275 0.16284 0.16265 -1034.39683726 -1034.39683727 -1034.39683735 0.521E-01 predicted gradient component= 0.5839183359E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1628418382 0.5212085628E-01 1.097197995 after 159 steps, step: 0.0037537428 D,D2,D3,E+,E-,E,RMS= 0.16106 0.16114 0.16098 -1034.39683726 -1034.39683727 -1034.39683735 0.147 predicted gradient component= 0.5877495823E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1611366566 0.1473749493 1.058220772 after 160 steps, step: 0.0134335207 D,D2,D3,E+,E-,E,RMS= 0.15783 0.15789 0.15777 -1034.39683726 -1034.39683728 -1034.39683735 0.410E-01 predicted gradient component= 0.5897845767E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1578948100 0.4104800456E-01 2.053168565 after 161 steps, step: 0.0094955020 D,D2,D3,E+,E-,E,RMS= 0.15665 0.15681 0.15649 -1034.39683726 -1034.39683728 -1034.39683735 0.346E-01 predicted gradient component= 0.5921833690E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1568138537 0.3455070485E-01 0.6893244649 after 162 steps, step: 0.0056276250 D,D2,D3,E+,E-,E,RMS= 0.15522 0.15530 0.15514 -1034.39683727 -1034.39683728 -1034.39683735 0.554E-01 predicted gradient component= 0.5981178219E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1553018541 0.5543183151E-01 0.9735876025 after 163 steps, step: 0.0136496873 D,D2,D3,E+,E-,E,RMS= 0.15476 0.15486 0.15466 -1034.39683727 -1034.39683728 -1034.39683735 0.132 predicted gradient component= 0.6081904758E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1548555976 0.1320167667 0.2881759400 after 164 steps, step: 0.0210325200 D,D2,D3,E+,E-,E,RMS= 0.15293 0.15301 0.15286 -1034.39683727 -1034.39683728 -1034.39683735 0.481E-01 predicted gradient component= 0.6068034963E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1530064786 0.4809971062E-01 1.208523335 after 165 steps, step: 0.0014565349 D,D2,D3,E+,E-,E,RMS= 0.15205 0.15213 0.15196 -1034.39683727 -1034.39683728 -1034.39683735 0.326E-01 predicted gradient component= 0.6079517334E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1521270362 0.3259595607E-01 0.5780973425 after 166 steps, step: 0.0030764247 D,D2,D3,E+,E-,E,RMS= 0.15116 0.15124 0.15109 -1034.39683727 -1034.39683728 -1034.39683735 0.411E-01 predicted gradient component= 0.6082814252E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1512424519 0.4112951816E-01 0.5848782977 after 167 steps, step: 0.0075513855 D,D2,D3,E+,E-,E,RMS= 0.14966 0.14972 0.14960 -1034.39683727 -1034.39683728 -1034.39683735 0.488E-01 predicted gradient component= 0.6141021913E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1497162207 0.4884073535E-01 1.019416047 after 168 steps, step: 0.0108658741 D,D2,D3,E+,E-,E,RMS= 0.14985 0.14991 0.14978 -1034.39683727 -1034.39683728 -1034.39683735 0.150 predicted gradient component= 0.6222649063E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1499131134 0.1499119997 0.1313378299 after 169 steps, step: 0.0231012095 D,D2,D3,E+,E-,E,RMS= 0.14743 0.14752 0.14734 -1034.39683727 -1034.39683728 -1034.39683735 0.403E-01 predicted gradient component= 0.6210484571E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1475174261 0.4027057707E-01 1.624002893 after 170 steps, step: 0.0033942652 D,D2,D3,E+,E-,E,RMS= 0.14688 0.14701 0.14675 -1034.39683727 -1034.39683728 -1034.39683735 0.340E-01 predicted gradient component= 0.6219352144E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1470057778 0.3402782691E-01 0.3480464147 after 171 steps, step: 0.0010653336 D,D2,D3,E+,E-,E,RMS= 0.14551 0.14564 0.14539 -1034.39683727 -1034.39683728 -1034.39683735 0.392E-01 predicted gradient component= 0.6211394066E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1456394973 0.3916453728E-01 0.9381249712 after 172 steps, step: 0.0055020905 D,D2,D3,E+,E-,E,RMS= 0.14454 0.14459 0.14449 -1034.39683727 -1034.39683728 -1034.39683735 0.100 predicted gradient component= 0.6281197784E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1445937594 0.9995006850E-01 0.7232247483 after 173 steps, step: 0.0135632716 D,D2,D3,E+,E-,E,RMS= 0.14302 0.14311 0.14293 -1034.39683727 -1034.39683728 -1034.39683735 0.458E-01 predicted gradient component= 0.6335085345E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1431112027 0.4583740427E-01 1.035947330 after 174 steps, step: 0.0092917302 D,D2,D3,E+,E-,E,RMS= 0.14207 0.14216 0.14197 -1034.39683727 -1034.39683728 -1034.39683735 0.354E-01 predicted gradient component= 0.6355435289E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1421605515 0.3539634263E-01 0.6687166616 after 175 steps, step: 0.0089378185 D,D2,D3,E+,E-,E,RMS= 0.14110 0.14121 0.14099 -1034.39683727 -1034.39683728 -1034.39683735 0.430E-01 predicted gradient component= 0.6385448614E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1412130399 0.4299201945E-01 0.6709802208 after 176 steps, step: 0.0116896919 D,D2,D3,E+,E-,E,RMS= 0.14102 0.14112 0.14091 -1034.39683727 -1034.39683729 -1034.39683735 0.137 predicted gradient component= 0.6452410162E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1411232366 0.1368614172 0.6363466328E-01 after 177 steps, step: 0.0211830770 D,D2,D3,E+,E-,E,RMS= 0.13926 0.13938 0.13915 -1034.39683727 -1034.39683729 -1034.39683735 0.433E-01 predicted gradient component= 0.6472987479E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1393754070 0.4334313177E-01 1.254044451 after 178 steps, step: 0.0007355546 D,D2,D3,E+,E-,E,RMS= 0.13866 0.13875 0.13858 -1034.39683727 -1034.39683729 -1034.39683735 0.287E-01 predicted gradient component= 0.6480604497E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1387478457 0.2865342484E-01 0.4523034832 after 179 steps, step: 0.0012779463 D,D2,D3,E+,E-,E,RMS= 0.13788 0.13796 0.13781 -1034.39683727 -1034.39683729 -1034.39683735 0.406E-01 predicted gradient component= 0.6516756912E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1379579173 0.4057323112E-01 0.5725864704 after 180 steps, step: 0.0048728978 D,D2,D3,E+,E-,E,RMS= 0.13660 0.13668 0.13652 -1034.39683727 -1034.39683729 -1034.39683735 0.507E-01 predicted gradient component= 0.6546997611E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1366790896 0.5068024584E-01 0.9356425734 after 181 steps, step: 0.0078990033 D,D2,D3,E+,E-,E,RMS= 0.13567 0.13575 0.13559 -1034.39683727 -1034.39683729 -1034.39683735 0.144 predicted gradient component= 0.6626578397E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1357521213 0.1437494580 0.6828388857 after 182 steps, step: 0.0211166942 D,D2,D3,E+,E-,E,RMS= 0.13331 0.13339 0.13323 -1034.39683728 -1034.39683729 -1034.39683735 0.443E-01 predicted gradient component= 0.6657728591E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1333927336 0.4426950636E-01 1.768752813 after 183 steps, step: 0.0074011560 D,D2,D3,E+,E-,E,RMS= 0.13262 0.13272 0.13252 -1034.39683728 -1034.39683729 -1034.39683735 0.339E-01 predicted gradient component= 0.6635559657E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1327170957 0.3390261041E-01 0.5090813029 after 184 steps, step: 0.0006810273 D,D2,D3,E+,E-,E,RMS= 0.13141 0.13151 0.13131 -1034.39683728 -1034.39683729 -1034.39683735 0.410E-01 predicted gradient component= 0.6661593943E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1315121625 0.4098722160E-01 0.9162141993 after 185 steps, step: 0.0052638069 D,D2,D3,E+,E-,E,RMS= 0.13119 0.13129 0.13110 -1034.39683728 -1034.39683729 -1034.39683735 0.145 predicted gradient component= 0.6709001354E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1312869866 0.1448804796 0.1715142746 after 186 steps, step: 0.0141253890 D,D2,D3,E+,E-,E,RMS= 0.12930 0.12938 0.12921 -1034.39683728 -1034.39683729 -1034.39683735 0.570E-01 predicted gradient component= 0.6726054380E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1293823422 0.5697550552E-01 1.472105341 after 187 steps, step: 0.0015670093 D,D2,D3,E+,E-,E,RMS= 0.12818 0.12822 0.12814 -1034.39683728 -1034.39683729 -1034.39683735 0.348E-01 predicted gradient component= 0.6735604074E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1282237399 0.3480646281E-01 0.9035786455 after 188 steps, step: 0.0070902890 D,D2,D3,E+,E-,E,RMS= 0.12694 0.12701 0.12686 -1034.39683728 -1034.39683729 -1034.39683735 0.465E-01 predicted gradient component= 0.6786990525E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1270081364 0.4653247020E-01 0.9571067781 after 189 steps, step: 0.0135197701 D,D2,D3,E+,E-,E,RMS= 0.12509 0.12517 0.12500 -1034.39683728 -1034.39683729 -1034.39683735 0.506E-01 predicted gradient component= 0.6860545909E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1251726142 0.5061096197E-01 1.466392806 after 190 steps, step: 0.0158766980 D,D2,D3,E+,E-,E,RMS= 0.12874 0.12888 0.12861 -1034.39683728 -1034.39683729 -1034.39683735 0.292 predicted gradient component= 0.7002881830E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1288797944 0.2915384392 2.876463441 after 191 steps, step: 0.0483885211 D,D2,D3,E+,E-,E,RMS= 0.12117 0.12123 0.12112 -1034.39683728 -1034.39683730 -1034.39683735 0.545E-01 predicted gradient component= 0.6992763701E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1212280311 0.5452449373E-01 6.311876275 after 192 steps, step: 0.0070312791 D,D2,D3,E+,E-,E,RMS= 0.12026 0.12034 0.12018 -1034.39683728 -1034.39683730 -1034.39683735 0.398E-01 predicted gradient component= 0.6972186384E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1203407090 0.3977864982E-01 0.7373415461 after 193 steps, step: 0.0012591421 D,D2,D3,E+,E-,E,RMS= 0.11801 0.11810 0.11792 -1034.39683728 -1034.39683730 -1034.39683735 0.446E-01 predicted gradient component= 0.7035509952E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1180987875 0.4461042034E-01 1.898344267 after 194 steps, step: 0.0118162816 D,D2,D3,E+,E-,E,RMS= 0.11829 0.11838 0.11820 -1034.39683728 -1034.39683730 -1034.39683735 0.167 predicted gradient component= 0.7103380995E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1183766573 0.1674910342 0.2347336135 after 195 steps, step: 0.0201168535 D,D2,D3,E+,E-,E,RMS= 0.11577 0.11588 0.11566 -1034.39683728 -1034.39683730 -1034.39683735 0.491E-01 predicted gradient component= 0.7112475942E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1158799242 0.4913812537E-01 2.154586395 after 196 steps, step: 0.0012975506 D,D2,D3,E+,E-,E,RMS= 0.11517 0.11524 0.11511 -1034.39683728 -1034.39683730 -1034.39683735 0.311E-01 predicted gradient component= 0.7104631550E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1152396651 0.3114573830E-01 0.5555891258 after 197 steps, step: 0.0048643242 D,D2,D3,E+,E-,E,RMS= 0.11428 0.11438 0.11417 -1034.39683728 -1034.39683730 -1034.39683735 0.384E-01 predicted gradient component= 0.7156813808E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1143827704 0.3838447687E-01 0.7491467247 after 198 steps, step: 0.0117026348 D,D2,D3,E+,E-,E,RMS= 0.11302 0.11312 0.11292 -1034.39683729 -1034.39683730 -1034.39683735 0.478E-01 predicted gradient component= 0.7204903341E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1131241215 0.4783465785E-01 1.112626447 after 199 steps, step: 0.0135690246 D,D2,D3,E+,E-,E,RMS= 0.11352 0.11358 0.11345 -1034.39683729 -1034.39683730 -1034.39683735 0.187 predicted gradient component= 0.7290509529E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1135828989 0.1867947520 0.4039142043 after 200 steps, step: 0.0419361876 D,D2,D3,E+,E-,E,RMS= 0.11006 0.11014 0.10997 -1034.39683729 -1034.39683730 -1034.39683735 0.437E-01 predicted gradient component= 0.7299604476E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1101416760 0.4373323615E-01 3.124360370 after 201 steps, step: 0.0037060827 D,D2,D3,E+,E-,E,RMS= 0.10949 0.10958 0.10939 -1034.39683729 -1034.39683730 -1034.39683735 0.345E-01 predicted gradient component= 0.7304720384E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1095830654 0.3446765182E-01 0.5097600402 after 202 steps, step: 0.0022017672 D,D2,D3,E+,E-,E,RMS= 0.10832 0.10843 0.10821 -1034.39683729 -1034.39683730 -1034.39683735 0.397E-01 predicted gradient component= 0.7301878213E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1084290145 0.3965649219E-01 1.064337696 after 203 steps, step: 0.0036127957 D,D2,D3,E+,E-,E,RMS= 0.10691 0.10699 0.10684 -1034.39683729 -1034.39683730 -1034.39683735 0.934E-01 predicted gradient component= 0.7330640983E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1069862934 0.9339852731E-01 1.348510236 after 204 steps, step: 0.0140044627 D,D2,D3,E+,E-,E,RMS= 0.10523 0.10529 0.10516 -1034.39683729 -1034.39683730 -1034.39683735 0.515E-01 predicted gradient component= 0.7364747034E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1052903067 0.5145540840E-01 1.610771926 after 205 steps, step: 0.0137767442 D,D2,D3,E+,E-,E,RMS= 0.10410 0.10415 0.10405 -1034.39683729 -1034.39683730 -1034.39683735 0.345E-01 predicted gradient component= 0.7399421520E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1041491578 0.3448842428E-01 1.095687091 after 206 steps, step: 0.0121968376 D,D2,D3,E+,E-,E,RMS= 0.10304 0.10313 0.10294 -1034.39683729 -1034.39683731 -1034.39683735 0.427E-01 predicted gradient component= 0.7448875294E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1031349600 0.4266776679E-01 0.9833695221 after 207 steps, step: 0.0148651702 D,D2,D3,E+,E-,E,RMS= 0.10199 0.10208 0.10190 -1034.39683729 -1034.39683731 -1034.39683735 0.755E-01 predicted gradient component= 0.7495259524E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1020831100 0.7548142912E-01 1.030385926 after 208 steps, step: 0.0183250755 D,D2,D3,E+,E-,E,RMS= 0.10086 0.10093 0.10079 -1034.39683729 -1034.39683731 -1034.39683735 0.461E-01 predicted gradient component= 0.7519020073E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1009312881 0.4614142866E-01 1.141194181 after 209 steps, step: 0.0088372904 D,D2,D3,E+,E-,E,RMS= 0.99259E-01 0.99347E-01 0.99171E-01 -1034.39683729 -1034.39683731 -1034.39683735 0.425E-01 predicted gradient component= 0.7551989256E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9934674986E-01 0.4254525657E-01 1.594957250 after 210 steps, step: 0.0145324873 D,D2,D3,E+,E-,E,RMS= 0.98123E-01 0.98201E-01 0.98044E-01 -1034.39683729 -1034.39683731 -1034.39683735 0.576E-01 predicted gradient component= 0.7575522432E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9820108470E-01 0.5760625111E-01 1.166652249 after 211 steps, step: 0.0118040726 D,D2,D3,E+,E-,E,RMS= 0.96147E-01 0.96219E-01 0.96075E-01 -1034.39683729 -1034.39683731 -1034.39683735 0.499E-01 predicted gradient component= 0.7637595445E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9621905693E-01 0.4989182014E-01 2.059911859 after 212 steps, step: 0.0228933629 D,D2,D3,E+,E-,E,RMS= 0.95913E-01 0.95982E-01 0.95845E-01 -1034.39683729 -1034.39683731 -1034.39683735 0.142 predicted gradient component= 0.7673293112E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9598208326E-01 0.1417898475 0.2468936546 after 213 steps, step: 0.0255300488 D,D2,D3,E+,E-,E,RMS= 0.93752E-01 0.93843E-01 0.93660E-01 -1034.39683729 -1034.39683731 -1034.39683735 0.429E-01 predicted gradient component= 0.7677613212E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9384279517E-01 0.4292390584E-01 2.279650859 after 214 steps, step: 0.0008103932 D,D2,D3,E+,E-,E,RMS= 0.93082E-01 0.93255E-01 0.92909E-01 -1034.39683729 -1034.39683731 -1034.39683735 0.309E-01 predicted gradient component= 0.7662606549E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9325534120E-01 0.3089340525E-01 0.6299413653 after 215 steps, step: 0.0014068180 D,D2,D3,E+,E-,E,RMS= 0.92336E-01 0.92382E-01 0.92289E-01 -1034.39683730 -1034.39683731 -1034.39683735 0.389E-01 predicted gradient component= 0.7677499525E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9238236530E-01 0.3890939013E-01 0.9449594659 after 216 steps, step: 0.0042217948 D,D2,D3,E+,E-,E,RMS= 0.91041E-01 0.91123E-01 0.90960E-01 -1034.39683730 -1034.39683731 -1034.39683735 0.872E-01 predicted gradient component= 0.7690573511E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9112284948E-01 0.8718880140E-01 1.382217334 after 217 steps, step: 0.0106582443 D,D2,D3,E+,E-,E,RMS= 0.89358E-01 0.89452E-01 0.89265E-01 -1034.39683730 -1034.39683731 -1034.39683735 0.530E-01 predicted gradient component= 0.7705011740E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8945162770E-01 0.5300494473E-01 1.868296669 after 218 steps, step: 0.0117255648 D,D2,D3,E+,E-,E,RMS= 0.87616E-01 0.87721E-01 0.87510E-01 -1034.39683730 -1034.39683731 -1034.39683735 0.429E-01 predicted gradient component= 0.7717744666E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8772120495E-01 0.4290963899E-01 1.972639050 after 219 steps, step: 0.0160049295 D,D2,D3,E+,E-,E,RMS= 0.86087E-01 0.86166E-01 0.86009E-01 -1034.39683730 -1034.39683731 -1034.39683735 0.671E-01 predicted gradient component= 0.7761286724E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8616553865E-01 0.6710338581E-01 1.805439079 after 220 steps, step: 0.0203578601 D,D2,D3,E+,E-,E,RMS= 0.84497E-01 0.84564E-01 0.84429E-01 -1034.39683730 -1034.39683731 -1034.39683735 0.540E-01 predicted gradient component= 0.7798689694E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8456406289E-01 0.5397208422E-01 1.893801809 after 221 steps, step: 0.0205652562 D,D2,D3,E+,E-,E,RMS= 0.83076E-01 0.83194E-01 0.82958E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.484E-01 predicted gradient component= 0.7806647773E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8319377054E-01 0.4840087642E-01 1.647109330 after 222 steps, step: 0.0107206264 D,D2,D3,E+,E-,E,RMS= 0.81943E-01 0.82035E-01 0.81850E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.576E-01 predicted gradient component= 0.7850871953E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8203522992E-01 0.5762469294E-01 1.412247660 after 223 steps, step: 0.0156904236 D,D2,D3,E+,E-,E,RMS= 0.81117E-01 0.81206E-01 0.81028E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.409E-01 predicted gradient component= 0.7830067261E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8120625602E-01 0.4090423071E-01 1.020825174 after 224 steps, step: 0.0009643411 D,D2,D3,E+,E-,E,RMS= 0.80448E-01 0.80518E-01 0.80379E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.394E-01 predicted gradient component= 0.7842345440E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8051762576E-01 0.3940081657E-01 0.8552540525 after 225 steps, step: 0.0010500143 D,D2,D3,E+,E-,E,RMS= 0.79256E-01 0.79353E-01 0.79159E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.450E-01 predicted gradient component= 0.7840071703E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7935277381E-01 0.4504424257E-01 1.467941058 after 226 steps, step: 0.0056589364 D,D2,D3,E+,E-,E,RMS= 0.79339E-01 0.79433E-01 0.79245E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.130 predicted gradient component= 0.7887706488E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7943252236E-01 0.1301273197 0.1003978458 after 227 steps, step: 0.0167351941 D,D2,D3,E+,E-,E,RMS= 0.77511E-01 0.77588E-01 0.77433E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.439E-01 predicted gradient component= 0.7862922757E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7758821837E-01 0.4386143162E-01 2.377041287 after 228 steps, step: 0.0008883710 D,D2,D3,E+,E-,E,RMS= 0.76591E-01 0.76688E-01 0.76493E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.299E-01 predicted gradient component= 0.7875314623E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7668839438E-01 0.2994400029E-01 1.173350932 after 229 steps, step: 0.0056487999 D,D2,D3,E+,E-,E,RMS= 0.75291E-01 0.75353E-01 0.75229E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.454E-01 predicted gradient component= 0.7903508958E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7535296411E-01 0.4537906817E-01 1.772233232 after 230 steps, step: 0.0169602291 D,D2,D3,E+,E-,E,RMS= 0.74057E-01 0.74139E-01 0.73976E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.577E-01 predicted gradient component= 0.7938524504E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7413934163E-01 0.5765168312E-01 1.636948012 after 231 steps, step: 0.0173990044 D,D2,D3,E+,E-,E,RMS= 0.72794E-01 0.72842E-01 0.72746E-01 -1034.39683730 -1034.39683732 -1034.39683735 0.547E-01 predicted gradient component= 0.7948074199E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7284220292E-01 0.5474273256E-01 1.780751628 after 232 steps, step: 0.0330224307 D,D2,D3,E+,E-,E,RMS= 0.71742E-01 0.71858E-01 0.71626E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.333E-01 predicted gradient component= 0.7962171367E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7185802129E-01 0.3328588750E-01 1.369619719 after 233 steps, step: 0.0037015220 D,D2,D3,E+,E-,E,RMS= 0.70957E-01 0.71021E-01 0.70893E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.392E-01 predicted gradient component= 0.7970925253E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7102087375E-01 0.3915806908E-01 1.178734492 after 234 steps, step: 0.0027807868 D,D2,D3,E+,E-,E,RMS= 0.69840E-01 0.69913E-01 0.69767E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.506E-01 predicted gradient component= 0.7986614037E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6991323951E-01 0.5056576491E-01 1.584298261 after 235 steps, step: 0.0110476653 D,D2,D3,E+,E-,E,RMS= 0.69074E-01 0.69125E-01 0.69023E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.752E-01 predicted gradient component= 0.8006736607E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6912540039E-01 0.7524899350E-01 1.139724492 after 236 steps, step: 0.0197743238 D,D2,D3,E+,E-,E,RMS= 0.68010E-01 0.68146E-01 0.67875E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.296E-01 predicted gradient component= 0.8005372365E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6814556237E-01 0.2963323917E-01 1.437860348 after 237 steps, step: 0.0023355229 D,D2,D3,E+,E-,E,RMS= 0.67612E-01 0.67692E-01 0.67532E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.306E-01 predicted gradient component= 0.8012307262E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6769159500E-01 0.3064647337E-01 0.6706406817 after 238 steps, step: 0.0031399526 D,D2,D3,E+,E-,E,RMS= 0.66854E-01 0.66966E-01 0.66742E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.390E-01 predicted gradient component= 0.8012762009E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6696614682E-01 0.3902851836E-01 1.083305836 after 239 steps, step: 0.0091837955 D,D2,D3,E+,E-,E,RMS= 0.66744E-01 0.66817E-01 0.66671E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.111 predicted gradient component= 0.8041297406E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6681691146E-01 0.1106784438 0.2233496822 after 240 steps, step: 0.0242583667 D,D2,D3,E+,E-,E,RMS= 0.65395E-01 0.65480E-01 0.65311E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.317E-01 predicted gradient component= 0.8015945241E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6547954074E-01 0.3168078447E-01 2.042425321 after 241 steps, step: 0.0011164500 D,D2,D3,E+,E-,E,RMS= 0.65013E-01 0.65108E-01 0.64918E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.248E-01 predicted gradient component= 0.8042206900E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6510839596E-01 0.2480678749E-01 0.5700413500 after 242 steps, step: 0.0026514216 D,D2,D3,E+,E-,E,RMS= 0.64490E-01 0.64568E-01 0.64411E-01 -1034.39683731 -1034.39683732 -1034.39683735 0.302E-01 predicted gradient component= 0.8041411093E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6456813258E-01 0.3024622244E-01 0.8367337886 after 243 steps, step: 0.0085775331 D,D2,D3,E+,E-,E,RMS= 0.63907E-01 0.63992E-01 0.63822E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.763E-01 predicted gradient component= 0.8052211342E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6399204196E-01 0.7631301301E-01 0.9002535324 after 244 steps, step: 0.0153756075 D,D2,D3,E+,E-,E,RMS= 0.63005E-01 0.63105E-01 0.62905E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.410E-01 predicted gradient component= 0.8086090020E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6310508006E-01 0.4101793697E-01 1.405531694 after 245 steps, step: 0.0097398027 D,D2,D3,E+,E-,E,RMS= 0.62067E-01 0.62154E-01 0.61980E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.301E-01 predicted gradient component= 0.8083816283E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6215365073E-01 0.3014464203E-01 1.530769825 after 246 steps, step: 0.0140207127 D,D2,D3,E+,E-,E,RMS= 0.61361E-01 0.61452E-01 0.61270E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.351E-01 predicted gradient component= 0.8113943295E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6145183451E-01 0.3507626742E-01 1.142059026 after 247 steps, step: 0.0124419047 D,D2,D3,E+,E-,E,RMS= 0.61220E-01 0.61334E-01 0.61106E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.111 predicted gradient component= 0.8124743545E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6133419865E-01 0.1107694115 0.1917948934 after 248 steps, step: 0.0228126863 D,D2,D3,E+,E-,E,RMS= 0.60049E-01 0.60124E-01 0.59975E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.336E-01 predicted gradient component= 0.8123720363E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6012365319E-01 0.3355308506E-01 2.013426321 after 249 steps, step: 0.0030646596 D,D2,D3,E+,E-,E,RMS= 0.59719E-01 0.59805E-01 0.59634E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.229E-01 predicted gradient component= 0.8117808648E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5980466822E-01 0.2287518082E-01 0.5333780518 after 250 steps, step: 0.0004990833 D,D2,D3,E+,E-,E,RMS= 0.59227E-01 0.59324E-01 0.59130E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.314E-01 predicted gradient component= 0.8120309758E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5932400498E-01 0.3139069095E-01 0.8102339661 after 251 steps, step: 0.0038320116 D,D2,D3,E+,E-,E,RMS= 0.58479E-01 0.58540E-01 0.58418E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.401E-01 predicted gradient component= 0.8126335160E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5853986056E-01 0.4005562930E-01 1.339505096 after 252 steps, step: 0.0067340066 D,D2,D3,E+,E-,E,RMS= 0.57483E-01 0.57560E-01 0.57405E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.834E-01 predicted gradient component= 0.8144752428E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5756011876E-01 0.8337242849E-01 1.702119156 after 253 steps, step: 0.0168763107 D,D2,D3,E+,E-,E,RMS= 0.56395E-01 0.56474E-01 0.56317E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.430E-01 predicted gradient component= 0.8156121112E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5647402870E-01 0.4298853773E-01 1.923167298 after 254 steps, step: 0.0106659592 D,D2,D3,E+,E-,E,RMS= 0.55852E-01 0.55918E-01 0.55786E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.333E-01 predicted gradient component= 0.8153847375E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5591796131E-01 0.3326778296E-01 0.9944343170 after 255 steps, step: 0.0006913181 D,D2,D3,E+,E-,E,RMS= 0.54447E-01 0.54555E-01 0.54339E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.415E-01 predicted gradient component= 0.8158281162E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5455479758E-01 0.4146054985E-01 2.498705507 after 256 steps, step: 0.0081160732 D,D2,D3,E+,E-,E,RMS= 0.53986E-01 0.54073E-01 0.53898E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.917E-01 predicted gradient component= 0.8184201761E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5407346052E-01 0.9165729845E-01 0.8901539618 after 257 steps, step: 0.0142979593 D,D2,D3,E+,E-,E,RMS= 0.52882E-01 0.52945E-01 0.52818E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.376E-01 predicted gradient component= 0.8181018529E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5294518724E-01 0.3763546159E-01 2.131021422 after 258 steps, step: 0.0031972754 D,D2,D3,E+,E-,E,RMS= 0.52115E-01 0.52171E-01 0.52060E-01 -1034.39683731 -1034.39683733 -1034.39683735 0.292E-01 predicted gradient component= 0.8206143320E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5217082818E-01 0.2920589463E-01 1.484275972 after 259 steps, step: 0.0088531293 D,D2,D3,E+,E-,E,RMS= 0.51328E-01 0.51428E-01 0.51228E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.366E-01 predicted gradient component= 0.8210690794E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5142788617E-01 0.3659257683E-01 1.444628704 after 260 steps, step: 0.0127997182 D,D2,D3,E+,E-,E,RMS= 0.50581E-01 0.50613E-01 0.50549E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.934E-01 predicted gradient component= 0.8220467862E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5061306811E-01 0.9338968897E-01 1.609896597 after 261 steps, step: 0.0244260932 D,D2,D3,E+,E-,E,RMS= 0.49139E-01 0.49249E-01 0.49029E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.400E-01 predicted gradient component= 0.8251504369E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4924885683E-01 0.3998998439E-01 2.770036432 after 262 steps, step: 0.0138882559 D,D2,D3,E+,E-,E,RMS= 0.48260E-01 0.48305E-01 0.48214E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.355E-01 predicted gradient component= 0.8237634574E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4830486856E-01 0.3550939741E-01 1.954230073 after 263 steps, step: 0.0076426099 D,D2,D3,E+,E-,E,RMS= 0.47050E-01 0.47173E-01 0.46927E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.461E-01 predicted gradient component= 0.8255824469E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4717283527E-01 0.4611335377E-01 2.399756747 after 264 steps, step: 0.0114563744 D,D2,D3,E+,E-,E,RMS= 0.46472E-01 0.46568E-01 0.46377E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.113 predicted gradient component= 0.8269921636E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4656833188E-01 0.1125974700 1.298099713 after 265 steps, step: 0.0210451068 D,D2,D3,E+,E-,E,RMS= 0.44969E-01 0.45067E-01 0.44870E-01 -1034.39683732 -1034.39683733 -1034.39683735 0.425E-01 predicted gradient component= 0.8266624718E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4506726166E-01 0.4250853786E-01 3.330733145 after 266 steps, step: 0.0046868280 D,D2,D3,E+,E-,E,RMS= 0.44404E-01 0.44485E-01 0.44324E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.262E-01 predicted gradient component= 0.8281858754E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4448497800E-01 0.2616706172E-01 1.308944488 after 267 steps, step: 0.0033857272 D,D2,D3,E+,E-,E,RMS= 0.43917E-01 0.44003E-01 0.43830E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.313E-01 predicted gradient component= 0.8276288099E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4400309041E-01 0.3133848314E-01 1.095122129 after 268 steps, step: 0.0055009301 D,D2,D3,E+,E-,E,RMS= 0.43097E-01 0.43177E-01 0.43017E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.513E-01 predicted gradient component= 0.8255710782E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4317681993E-01 0.5125067217E-01 1.913689992 after 269 steps, step: 0.0087140980 D,D2,D3,E+,E-,E,RMS= 0.42219E-01 0.42337E-01 0.42101E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.442E-01 predicted gradient component= 0.8285724107E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4233741478E-01 0.4416972601E-01 1.982655665 after 270 steps, step: 0.0126492359 D,D2,D3,E+,E-,E,RMS= 0.41627E-01 0.41758E-01 0.41495E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.273E-01 predicted gradient component= 0.8265260476E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4175842288E-01 0.2725224292E-01 1.386527231 after 271 steps, step: 0.0036294798 D,D2,D3,E+,E-,E,RMS= 0.41118E-01 0.41235E-01 0.41002E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.276E-01 predicted gradient component= 0.8294250620E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4123475359E-01 0.2757616557E-01 1.269970693 after 272 steps, step: 0.0028185726 D,D2,D3,E+,E-,E,RMS= 0.40704E-01 0.40804E-01 0.40604E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.537E-01 predicted gradient component= 0.8315055311E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4080418017E-01 0.5374588770E-01 1.055218892 after 273 steps, step: 0.0058619670 D,D2,D3,E+,E-,E,RMS= 0.40207E-01 0.40240E-01 0.40174E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.256E-01 predicted gradient component= 0.8294591680E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4023971359E-01 0.2556717380E-01 1.402759946 after 274 steps, step: 0.0029143465 D,D2,D3,E+,E-,E,RMS= 0.39711E-01 0.39780E-01 0.39643E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.244E-01 predicted gradient component= 0.8307779353E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3977995060E-01 0.2437972235E-01 1.155765614 after 275 steps, step: 0.0028527127 D,D2,D3,E+,E-,E,RMS= 0.39206E-01 0.39290E-01 0.39121E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.337E-01 predicted gradient component= 0.8307210919E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3928981772E-01 0.3372375162E-01 1.247480649 after 276 steps, step: 0.0049116954 D,D2,D3,E+,E-,E,RMS= 0.38860E-01 0.38963E-01 0.38758E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.483E-01 predicted gradient component= 0.8305960364E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3896273413E-01 0.4829038527E-01 0.8394780332 after 277 steps, step: 0.0058952659 D,D2,D3,E+,E-,E,RMS= 0.38488E-01 0.38544E-01 0.38431E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.249E-01 predicted gradient component= 0.8331653589E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3854366403E-01 0.2491518450E-01 1.087260677 after 278 steps, step: 0.0005577361 D,D2,D3,E+,E-,E,RMS= 0.38006E-01 0.38094E-01 0.37917E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.259E-01 predicted gradient component= 0.8346887626E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3809445187E-01 0.2591794439E-01 1.179206247 after 279 steps, step: 0.0018264441 D,D2,D3,E+,E-,E,RMS= 0.37613E-01 0.37709E-01 0.37517E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.285E-01 predicted gradient component= 0.8332108337E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3770900576E-01 0.2854222936E-01 1.022159306 after 280 steps, step: 0.0028880640 D,D2,D3,E+,E-,E,RMS= 0.37562E-01 0.37639E-01 0.37485E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.108 predicted gradient component= 0.8350411917E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3763934285E-01 0.1083773813 0.1850800380 after 281 steps, step: 0.0103693128 D,D2,D3,E+,E-,E,RMS= 0.36343E-01 0.36447E-01 0.36239E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.277E-01 predicted gradient component= 0.8346091818E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3644734718E-01 0.2771528994E-01 3.270459325 after 282 steps, step: 0.0026289639 D,D2,D3,E+,E-,E,RMS= 0.36056E-01 0.36182E-01 0.35929E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.208E-01 predicted gradient component= 0.8338929547E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3618231651E-01 0.2079172820E-01 0.7324867476 after 283 steps, step: 0.0010685805 D,D2,D3,E+,E-,E,RMS= 0.35659E-01 0.35739E-01 0.35578E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.269E-01 predicted gradient component= 0.8358256309E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3573927553E-01 0.2693882435E-01 1.239647344 after 284 steps, step: 0.0043426028 D,D2,D3,E+,E-,E,RMS= 0.35257E-01 0.35359E-01 0.35156E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.666E-01 predicted gradient component= 0.8367919690E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3535864558E-01 0.6661373791E-01 1.076483399 after 285 steps, step: 0.0070928853 D,D2,D3,E+,E-,E,RMS= 0.34683E-01 0.34775E-01 0.34590E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.347E-01 predicted gradient component= 0.8365191206E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3477488019E-01 0.3466799979E-01 1.678698490 after 286 steps, step: 0.0038794017 D,D2,D3,E+,E-,E,RMS= 0.34154E-01 0.34247E-01 0.34061E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.245E-01 predicted gradient component= 0.8372126103E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3424743110E-01 0.2445792546E-01 1.540112859 after 287 steps, step: 0.0055125491 D,D2,D3,E+,E-,E,RMS= 0.33831E-01 0.33896E-01 0.33767E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.281E-01 predicted gradient component= 0.8364736459E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3389607886E-01 0.2813948230E-01 1.036557191 after 288 steps, step: 0.0044408961 D,D2,D3,E+,E-,E,RMS= 0.33178E-01 0.33230E-01 0.33126E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.570E-01 predicted gradient component= 0.8397364581E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3323027134E-01 0.5696504123E-01 2.003617451 after 289 steps, step: 0.0106181988 D,D2,D3,E+,E-,E,RMS= 0.32516E-01 0.32615E-01 0.32418E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.313E-01 predicted gradient component= 0.8383153727E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3261486070E-01 0.3132214465E-01 1.886902579 after 290 steps, step: 0.0100845251 D,D2,D3,E+,E-,E,RMS= 0.32194E-01 0.32283E-01 0.32104E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.221E-01 predicted gradient component= 0.8403503671E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3228329555E-01 0.2208763289E-01 1.027048634 after 291 steps, step: 0.0013372265 D,D2,D3,E+,E-,E,RMS= 0.31660E-01 0.31746E-01 0.31574E-01 -1034.39683732 -1034.39683734 -1034.39683735 0.260E-01 predicted gradient component= 0.8397819329E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3174560979E-01 0.2603682739E-01 1.693732643 after 292 steps, step: 0.0038482168 D,D2,D3,E+,E-,E,RMS= 0.30946E-01 0.30980E-01 0.30913E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.479E-01 predicted gradient component= 0.8404867913E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3098007249E-01 0.4792994831E-01 2.471063626 after 293 steps, step: 0.0090318160 D,D2,D3,E+,E-,E,RMS= 0.30127E-01 0.30227E-01 0.30026E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.378E-01 predicted gradient component= 0.8425331544E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3022678220E-01 0.3778079984E-01 2.492128644 after 294 steps, step: 0.0129394522 D,D2,D3,E+,E-,E,RMS= 0.29722E-01 0.29851E-01 0.29594E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.333E-01 predicted gradient component= 0.8458187040E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2985083218E-01 0.3326820606E-01 1.259428921 after 295 steps, step: 0.0061758250 D,D2,D3,E+,E-,E,RMS= 0.29480E-01 0.29541E-01 0.29420E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.290E-01 predicted gradient component= 0.8420784070E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2954090985E-01 0.2904548616E-01 1.049129282 after 296 steps, step: 0.0024189308 D,D2,D3,E+,E-,E,RMS= 0.28808E-01 0.28867E-01 0.28749E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.451E-01 predicted gradient component= 0.8466486179E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2886693453E-01 0.4511625493E-01 2.334765807 after 297 steps, step: 0.0125122207 D,D2,D3,E+,E-,E,RMS= 0.28335E-01 0.28419E-01 0.28251E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.453E-01 predicted gradient component= 0.8458414413E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2841934153E-01 0.4534223774E-01 1.574959080 after 298 steps, step: 0.0064271781 D,D2,D3,E+,E-,E,RMS= 0.28018E-01 0.28089E-01 0.27947E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.241E-01 predicted gradient component= 0.8479332791E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2808889217E-01 0.2408913018E-01 1.176441419 after 299 steps, step: 0.0005108269 D,D2,D3,E+,E-,E,RMS= 0.27565E-01 0.27724E-01 0.27406E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.190E-01 predicted gradient component= 0.8456481737E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2772414224E-01 0.1895037729E-01 1.315640067 after 300 steps, step: 0.0037004399 D,D2,D3,E+,E-,E,RMS= 0.27403E-01 0.27475E-01 0.27331E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.229E-01 predicted gradient component= 0.8465576684E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2747534957E-01 0.2293198061E-01 0.9055123144 after 301 steps, step: 0.0045331893 D,D2,D3,E+,E-,E,RMS= 0.27099E-01 0.27202E-01 0.26997E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.672E-01 predicted gradient component= 0.8482516023E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2720198013E-01 0.6722543493E-01 1.004961560 after 302 steps, step: 0.0149240177 D,D2,D3,E+,E-,E,RMS= 0.26444E-01 0.26578E-01 0.26309E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.216E-01 predicted gradient component= 0.8472056834E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2657833636E-01 0.2162457814E-01 2.346436444 after 303 steps, step: 0.0043233865 D,D2,D3,E+,E-,E,RMS= 0.26294E-01 0.26393E-01 0.26196E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.188E-01 predicted gradient component= 0.8486836123E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2639303701E-01 0.1881319222E-01 0.7020766442 after 304 steps, step: 0.0007588682 D,D2,D3,E+,E-,E,RMS= 0.25971E-01 0.26059E-01 0.25883E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.236E-01 predicted gradient component= 0.8494680515E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2605943425E-01 0.2355749727E-01 1.280161181 after 305 steps, step: 0.0045411106 D,D2,D3,E+,E-,E,RMS= 0.25862E-01 0.25951E-01 0.25773E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.615E-01 predicted gradient component= 0.8490360415E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2595074376E-01 0.6152679930E-01 0.4188337935 after 306 steps, step: 0.0102039359 D,D2,D3,E+,E-,E,RMS= 0.25438E-01 0.25521E-01 0.25354E-01 -1034.39683733 -1034.39683734 -1034.39683735 0.231E-01 predicted gradient component= 0.8488996173E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2552139793E-01 0.2306106538E-01 1.682297480 after 307 steps, step: 0.0009409741 D,D2,D3,E+,E-,E,RMS= 0.25203E-01 0.25298E-01 0.25107E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.162E-01 predicted gradient component= 0.8506276572E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2529805838E-01 0.1623548246E-01 0.8828327605 after 308 steps, step: 0.0034700855 D,D2,D3,E+,E-,E,RMS= 0.25011E-01 0.25068E-01 0.24954E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.199E-01 predicted gradient component= 0.8514689398E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2506828326E-01 0.1992033853E-01 0.9165969415 after 309 steps, step: 0.0064027322 D,D2,D3,E+,E-,E,RMS= 0.24646E-01 0.24752E-01 0.24540E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.308E-01 predicted gradient component= 0.8514348337E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2475233387E-01 0.3075987425E-01 1.276442817 after 310 steps, step: 0.0085052089 D,D2,D3,E+,E-,E,RMS= 0.24448E-01 0.24542E-01 0.24354E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.289E-01 predicted gradient component= 0.8520260053E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2454218538E-01 0.2888888532E-01 0.8562745633 after 311 steps, step: 0.0102853052 D,D2,D3,E+,E-,E,RMS= 0.24270E-01 0.24381E-01 0.24159E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.151E-01 predicted gradient component= 0.8517417882E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2438068020E-01 0.1508927824E-01 0.6624310109 after 312 steps, step: 0.0015526591 D,D2,D3,E+,E-,E,RMS= 0.24157E-01 0.24241E-01 0.24074E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.162E-01 predicted gradient component= 0.8536630958E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2424066217E-01 0.1624585521E-01 0.5776163317 after 313 steps, step: 0.0009913059 D,D2,D3,E+,E-,E,RMS= 0.23966E-01 0.24051E-01 0.23881E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.188E-01 predicted gradient component= 0.8519236872E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2405129498E-01 0.1880608457E-01 0.7873471701 after 314 steps, step: 0.0020062403 D,D2,D3,E+,E-,E,RMS= 0.23920E-01 0.24014E-01 0.23825E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.548E-01 predicted gradient component= 0.8520032679E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2401440428E-01 0.5483806181E-01 0.1536190728 after 315 steps, step: 0.0063934452 D,D2,D3,E+,E-,E,RMS= 0.23618E-01 0.23684E-01 0.23551E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.179E-01 predicted gradient component= 0.8545725905E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2368403624E-01 0.1789525595E-01 1.394897522 after 316 steps, step: 0.0015470558 D,D2,D3,E+,E-,E,RMS= 0.23489E-01 0.23569E-01 0.23409E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.140E-01 predicted gradient component= 0.8548227015E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2356852287E-01 0.1403813893E-01 0.4901171674 after 317 steps, step: 0.0023123549 D,D2,D3,E+,E-,E,RMS= 0.23307E-01 0.23390E-01 0.23223E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.180E-01 predicted gradient component= 0.8542997421E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2339022548E-01 0.1804105710E-01 0.7622730640 after 318 steps, step: 0.0055361655 D,D2,D3,E+,E-,E,RMS= 0.23073E-01 0.23156E-01 0.22990E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.342E-01 predicted gradient component= 0.8546862773E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2315617027E-01 0.3422471231E-01 1.010768225 after 319 steps, step: 0.0081833533 D,D2,D3,E+,E-,E,RMS= 0.22841E-01 0.22881E-01 0.22801E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.182E-01 predicted gradient component= 0.8543452168E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2288116370E-01 0.1824272416E-01 1.201890632 after 320 steps, step: 0.0085625875 D,D2,D3,E+,E-,E,RMS= 0.22615E-01 0.22674E-01 0.22557E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.153E-01 predicted gradient component= 0.8566985343E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2267362219E-01 0.1530858038E-01 0.9153434444 after 321 steps, step: 0.0037657067 D,D2,D3,E+,E-,E,RMS= 0.22238E-01 0.22331E-01 0.22145E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.219E-01 predicted gradient component= 0.8588017408E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2233101878E-01 0.2192343867E-01 1.534204141 after 322 steps, step: 0.0076270723 D,D2,D3,E+,E-,E,RMS= 0.22149E-01 0.22246E-01 0.22052E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.611E-01 predicted gradient component= 0.8580855138E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2224601210E-01 0.6114013353E-01 0.3821209714 after 323 steps, step: 0.0101033373 D,D2,D3,E+,E-,E,RMS= 0.21724E-01 0.21820E-01 0.21629E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.245E-01 predicted gradient component= 0.8588472156E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2181983615E-01 0.2449092266E-01 1.953158316 after 324 steps, step: 0.0005427978 D,D2,D3,E+,E-,E,RMS= 0.21495E-01 0.21580E-01 0.21411E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.169E-01 predicted gradient component= 0.8591541700E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2157952604E-01 0.1687842952E-01 1.113602376 after 325 steps, step: 0.0011672331 D,D2,D3,E+,E-,E,RMS= 0.21208E-01 0.21305E-01 0.21110E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.221E-01 predicted gradient component= 0.8605070434E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2130535263E-01 0.2211760176E-01 1.286875711 after 326 steps, step: 0.0039984392 D,D2,D3,E+,E-,E,RMS= 0.20798E-01 0.20886E-01 0.20711E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.275E-01 predicted gradient component= 0.8604274626E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2088603415E-01 0.2751469078E-01 2.007650072 after 327 steps, step: 0.0064362539 D,D2,D3,E+,E-,E,RMS= 0.20892E-01 0.20966E-01 0.20818E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.730E-01 predicted gradient component= 0.8626102499E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2096629850E-01 0.7301784168E-01 0.3828255532 after 328 steps, step: 0.0123921842 D,D2,D3,E+,E-,E,RMS= 0.20344E-01 0.20400E-01 0.20287E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.190E-01 predicted gradient component= 0.8621555025E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2040002379E-01 0.1901873672E-01 2.775853187 after 329 steps, step: 0.0027454433 D,D2,D3,E+,E-,E,RMS= 0.20162E-01 0.20300E-01 0.20025E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.161E-01 predicted gradient component= 0.8626784620E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2029959082E-01 0.1609061705E-01 0.4947536836 after 330 steps, step: 0.0002763292 D,D2,D3,E+,E-,E,RMS= 0.19930E-01 0.20028E-01 0.19831E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.187E-01 predicted gradient component= 0.8609163160E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.2002822258E-01 0.1870036576E-01 1.354929182 after 331 steps, step: 0.0027845226 D,D2,D3,E+,E-,E,RMS= 0.19665E-01 0.19790E-01 0.19539E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.390E-01 predicted gradient component= 0.8631332094E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1979007009E-01 0.3895564355E-01 1.203393892 after 332 steps, step: 0.0067677650 D,D2,D3,E+,E-,E,RMS= 0.19421E-01 0.19513E-01 0.19329E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.195E-01 predicted gradient component= 0.8630081538E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1951320133E-01 0.1945420133E-01 1.418879214 after 333 steps, step: 0.0051341835 D,D2,D3,E+,E-,E,RMS= 0.19238E-01 0.19338E-01 0.19139E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.145E-01 predicted gradient component= 0.8638153304E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1933751698E-01 0.1454149181E-01 0.9085155357 after 334 steps, step: 0.0042151612 D,D2,D3,E+,E-,E,RMS= 0.19063E-01 0.19180E-01 0.18946E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.186E-01 predicted gradient component= 0.8658389561E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1917966285E-01 0.1864773988E-01 0.8230287005 after 335 steps, step: 0.0052514773 D,D2,D3,E+,E-,E,RMS= 0.18963E-01 0.19058E-01 0.18868E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.329E-01 predicted gradient component= 0.8653728401E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1905791781E-01 0.3292461598E-01 0.6388160807 after 336 steps, step: 0.0062753566 D,D2,D3,E+,E-,E,RMS= 0.18831E-01 0.18898E-01 0.18764E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.158E-01 predicted gradient component= 0.8654524208E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1889815832E-01 0.1580952764E-01 0.8453706830 after 337 steps, step: 0.0008829471 D,D2,D3,E+,E-,E,RMS= 0.18649E-01 0.18744E-01 0.18554E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.150E-01 predicted gradient component= 0.8656570571E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1874385050E-01 0.1501496663E-01 0.8232450553 after 338 steps, step: 0.0013407214 D,D2,D3,E+,E-,E,RMS= 0.18554E-01 0.18620E-01 0.18487E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.175E-01 predicted gradient component= 0.8639858606E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1861998464E-01 0.1750355105E-01 0.6652307003 after 339 steps, step: 0.0018702421 D,D2,D3,E+,E-,E,RMS= 0.18457E-01 0.18504E-01 0.18409E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.493E-01 predicted gradient component= 0.8685219655E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1850440431E-01 0.4933521418E-01 0.6246098750 after 340 steps, step: 0.0058810195 D,D2,D3,E+,E-,E,RMS= 0.18127E-01 0.18220E-01 0.18035E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.175E-01 predicted gradient component= 0.8673168850E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1821951149E-01 0.1750663318E-01 1.563668803 after 341 steps, step: 0.0018790772 D,D2,D3,E+,E-,E,RMS= 0.18051E-01 0.18119E-01 0.17983E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.133E-01 predicted gradient component= 0.8684310160E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1811945690E-01 0.1332596675E-01 0.5521942027 after 342 steps, step: 0.0007582045 D,D2,D3,E+,E-,E,RMS= 0.17908E-01 0.17989E-01 0.17827E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.156E-01 predicted gradient component= 0.8688289199E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1798882488E-01 0.1562665881E-01 0.7261842893 after 343 steps, step: 0.0021390607 D,D2,D3,E+,E-,E,RMS= 0.17753E-01 0.17849E-01 0.17658E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.369E-01 predicted gradient component= 0.8676011021E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1784873594E-01 0.3694672365E-01 0.7848675599 after 344 steps, step: 0.0040157861 D,D2,D3,E+,E-,E,RMS= 0.17531E-01 0.17659E-01 0.17402E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.201E-01 predicted gradient component= 0.8668507689E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1765931660E-01 0.2005350963E-01 1.072631206 after 345 steps, step: 0.0025349022 D,D2,D3,E+,E-,E,RMS= 0.17401E-01 0.17485E-01 0.17317E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.145E-01 predicted gradient component= 0.8687379704E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1748528553E-01 0.1447520905E-01 0.9953001194 after 346 steps, step: 0.0033282267 D,D2,D3,E+,E-,E,RMS= 0.17273E-01 0.17353E-01 0.17193E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.176E-01 predicted gradient component= 0.8702158993E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1735299499E-01 0.1756679396E-01 0.7623499367 after 347 steps, step: 0.0029645527 D,D2,D3,E+,E-,E,RMS= 0.17022E-01 0.17123E-01 0.16921E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.370E-01 predicted gradient component= 0.8710117072E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1712280802E-01 0.3703904201E-01 1.344329533 after 348 steps, step: 0.0068406421 D,D2,D3,E+,E-,E,RMS= 0.16766E-01 0.16865E-01 0.16666E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.209E-01 predicted gradient component= 0.8730012269E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1686535664E-01 0.2091436013E-01 1.526510166 after 349 steps, step: 0.0058341070 D,D2,D3,E+,E-,E,RMS= 0.16631E-01 0.16691E-01 0.16571E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.155E-01 predicted gradient component= 0.8709434951E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1669074578E-01 0.1545721863E-01 1.046153698 after 350 steps, step: 0.0024789869 D,D2,D3,E+,E-,E,RMS= 0.16369E-01 0.16460E-01 0.16277E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.198E-01 predicted gradient component= 0.8730239642E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1645988216E-01 0.1982564433E-01 1.402583723 after 351 steps, step: 0.0043740809 D,D2,D3,E+,E-,E,RMS= 0.16186E-01 0.16270E-01 0.16102E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.420E-01 predicted gradient component= 0.8741722013E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1627033669E-01 0.4204341978E-01 1.164975704 after 352 steps, step: 0.0060757106 D,D2,D3,E+,E-,E,RMS= 0.15965E-01 0.16047E-01 0.15883E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.221E-01 predicted gradient component= 0.8759570846E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1604721177E-01 0.2205175440E-01 1.390427912 after 353 steps, step: 0.0020633480 D,D2,D3,E+,E-,E,RMS= 0.15754E-01 0.15868E-01 0.15640E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.139E-01 predicted gradient component= 0.8744336810E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1586804941E-01 0.1392410253E-01 1.129076190 after 354 steps, step: 0.0033450531 D,D2,D3,E+,E-,E,RMS= 0.15684E-01 0.15774E-01 0.15594E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.161E-01 predicted gradient component= 0.8768438420E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1577421467E-01 0.1612396394E-01 0.5948615711 after 355 steps, step: 0.0020296467 D,D2,D3,E+,E-,E,RMS= 0.15462E-01 0.15563E-01 0.15362E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.427E-01 predicted gradient component= 0.8762981452E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1556255061E-01 0.4265112982E-01 1.360085884 after 356 steps, step: 0.0086530976 D,D2,D3,E+,E-,E,RMS= 0.15195E-01 0.15302E-01 0.15089E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.170E-01 predicted gradient component= 0.8801180229E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1530170452E-01 0.1696613617E-01 1.704686497 after 357 steps, step: 0.0035930598 D,D2,D3,E+,E-,E,RMS= 0.15109E-01 0.15173E-01 0.15046E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.150E-01 predicted gradient component= 0.8805614016E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1517258008E-01 0.1501270599E-01 0.8510381129 after 358 steps, step: 0.0010944646 D,D2,D3,E+,E-,E,RMS= 0.14935E-01 0.14990E-01 0.14880E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.173E-01 predicted gradient component= 0.8784013517E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1498959040E-01 0.1732830844E-01 1.220778395 after 359 steps, step: 0.0026751954 D,D2,D3,E+,E-,E,RMS= 0.14967E-01 0.15055E-01 0.14878E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.624E-01 predicted gradient component= 0.8795723261E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1505488911E-01 0.6238022663E-01 0.4337375427 after 360 steps, step: 0.0057195887 D,D2,D3,E+,E-,E,RMS= 0.14667E-01 0.14714E-01 0.14619E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.191E-01 predicted gradient component= 0.8800498108E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1471444846E-01 0.1910033062E-01 2.313648717 after 361 steps, step: 0.0004138685 D,D2,D3,E+,E-,E,RMS= 0.14518E-01 0.14611E-01 0.14426E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.119E-01 predicted gradient component= 0.8791630535E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1461070652E-01 0.1187888660E-01 0.7100405694 after 362 steps, step: 0.0010058621 D,D2,D3,E+,E-,E,RMS= 0.14343E-01 0.14455E-01 0.14231E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.162E-01 predicted gradient component= 0.8822098607E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1445513783E-01 0.1624713883E-01 1.076217236 after 363 steps, step: 0.0032456725 D,D2,D3,E+,E-,E,RMS= 0.14185E-01 0.14269E-01 0.14101E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.183E-01 predicted gradient component= 0.8804477147E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1426947504E-01 0.1832203862E-01 1.301118566 after 364 steps, step: 0.0036168232 D,D2,D3,E+,E-,E,RMS= 0.14074E-01 0.14177E-01 0.13972E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.609E-01 predicted gradient component= 0.8817437447E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1417710449E-01 0.6089357368E-01 0.6515473502 after 365 steps, step: 0.0101717725 D,D2,D3,E+,E-,E,RMS= 0.13736E-01 0.13800E-01 0.13671E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.147E-01 predicted gradient component= 0.8835513654E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1380017314E-01 0.1474272234E-01 2.731352345 after 366 steps, step: 0.0023298574 D,D2,D3,E+,E-,E,RMS= 0.13655E-01 0.13720E-01 0.13590E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.114E-01 predicted gradient component= 0.8833808351E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1372027495E-01 0.1139326121E-01 0.5823366538 after 367 steps, step: 0.0005504312 D,D2,D3,E+,E-,E,RMS= 0.13480E-01 0.13572E-01 0.13388E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.145E-01 predicted gradient component= 0.8858023648E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1357172978E-01 0.1451189985E-01 1.094519036 after 368 steps, step: 0.0021100397 D,D2,D3,E+,E-,E,RMS= 0.13474E-01 0.13576E-01 0.13372E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.459E-01 predicted gradient component= 0.8831989362E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1357637254E-01 0.4593804781E-01 0.3419735451E-01 after 369 steps, step: 0.0047134087 D,D2,D3,E+,E-,E,RMS= 0.13294E-01 0.13376E-01 0.13213E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.153E-01 predicted gradient component= 0.8854499356E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1337565637E-01 0.1533857617E-01 1.500608026 after 370 steps, step: 0.0003767284 D,D2,D3,E+,E-,E,RMS= 0.13166E-01 0.13293E-01 0.13038E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.103E-01 predicted gradient component= 0.8854044609E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1329338853E-01 0.1033053251E-01 0.6188628069 after 371 steps, step: 0.0019637414 D,D2,D3,E+,E-,E,RMS= 0.13094E-01 0.13186E-01 0.13002E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.129E-01 predicted gradient component= 0.8870756574E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1318566675E-01 0.1285512386E-01 0.8169612243 after 372 steps, step: 0.0043024058 D,D2,D3,E+,E-,E,RMS= 0.12948E-01 0.13028E-01 0.12869E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.149E-01 predicted gradient component= 0.8878259905E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1302794331E-01 0.1487728645E-01 1.210654915 after 373 steps, step: 0.0047782235 D,D2,D3,E+,E-,E,RMS= 0.13052E-01 0.13129E-01 0.12975E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.579E-01 predicted gradient component= 0.8906454241E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1312868649E-01 0.5791019257E-01 0.7673515156 after 374 steps, step: 0.0129603209 D,D2,D3,E+,E-,E,RMS= 0.12677E-01 0.12762E-01 0.12591E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.118E-01 predicted gradient component= 0.8890197023E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1276187422E-01 0.1183058186E-01 2.874282077 after 375 steps, step: 0.0038751994 D,D2,D3,E+,E-,E,RMS= 0.12603E-01 0.12712E-01 0.12495E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.109E-01 predicted gradient component= 0.8911001714E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1271204331E-01 0.1088028080E-01 0.3919976693 after 376 steps, step: 0.0009512223 D,D2,D3,E+,E-,E,RMS= 0.12439E-01 0.12536E-01 0.12342E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.134E-01 predicted gradient component= 0.8896222425E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1253629348E-01 0.1340860469E-01 1.401928147 after 377 steps, step: 0.0013949048 D,D2,D3,E+,E-,E,RMS= 0.12492E-01 0.12571E-01 0.12413E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.517E-01 predicted gradient component= 0.8918505046E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1257094464E-01 0.5169960046E-01 0.2756447990 after 378 steps, step: 0.0031558862 D,D2,D3,E+,E-,E,RMS= 0.12218E-01 0.12321E-01 0.12114E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.133E-01 predicted gradient component= 0.8912365956E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1232131099E-01 0.1325858995E-01 2.026031525 after 379 steps, step: 0.0016719901 D,D2,D3,E+,E-,E,RMS= 0.12141E-01 0.12266E-01 0.12017E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.961E-02 predicted gradient component= 0.8920096661E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1226564800E-01 0.9614609892E-02 0.4538121310 after 380 steps, step: 0.0017561958 D,D2,D3,E+,E-,E,RMS= 0.12094E-01 0.12167E-01 0.12022E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.121E-01 predicted gradient component= 0.8915435501E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1216694198E-01 0.1211946594E-01 0.8112639556 after 381 steps, step: 0.0042371538 D,D2,D3,E+,E-,E,RMS= 0.11900E-01 0.12017E-01 0.11782E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.184E-01 predicted gradient component= 0.8946244634E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1201741023E-01 0.1840232490E-01 1.244292609 after 382 steps, step: 0.0053111455 D,D2,D3,E+,E-,E,RMS= 0.11737E-01 0.11850E-01 0.11623E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.236E-01 predicted gradient component= 0.8965116649E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1184974351E-01 0.2359543987E-01 1.414939672 after 383 steps, step: 0.0116470566 D,D2,D3,E+,E-,E,RMS= 0.11610E-01 0.11704E-01 0.11516E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.136E-01 predicted gradient component= 0.8985011846E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1170351999E-01 0.1357991333E-01 1.249397837 after 384 steps, step: 0.0010975371 D,D2,D3,E+,E-,E,RMS= 0.11533E-01 0.11603E-01 0.11464E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.152E-01 predicted gradient component= 0.8956931197E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1160274081E-01 0.1517441722E-01 0.8685808095 after 385 steps, step: 0.0006131058 D,D2,D3,E+,E-,E,RMS= 0.11314E-01 0.11413E-01 0.11215E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.197E-01 predicted gradient component= 0.8988763511E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1141315116E-01 0.1970405192E-01 1.661150757 after 386 steps, step: 0.0026434660 D,D2,D3,E+,E-,E,RMS= 0.11325E-01 0.11421E-01 0.11228E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.524E-01 predicted gradient component= 0.9009454516E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1142076612E-01 0.5235438721E-01 0.6667640607E-01 after 387 steps, step: 0.0076597026 D,D2,D3,E+,E-,E,RMS= 0.10994E-01 0.11108E-01 0.10880E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.140E-01 predicted gradient component= 0.9012637747E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1110770051E-01 0.1397837090E-01 2.818455576 after 388 steps, step: 0.0005704772 D,D2,D3,E+,E-,E,RMS= 0.10919E-01 0.11036E-01 0.10802E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.119E-01 predicted gradient component= 0.8999222700E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1103596045E-01 0.1186703498E-01 0.6500572279 after 389 steps, step: 0.0015675635 D,D2,D3,E+,E-,E,RMS= 0.10821E-01 0.10903E-01 0.10739E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.139E-01 predicted gradient component= 0.9021505321E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1090313921E-01 0.1388891772E-01 1.218192714 after 390 steps, step: 0.0046292623 D,D2,D3,E+,E-,E,RMS= 0.10732E-01 0.10848E-01 0.10617E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.412E-01 predicted gradient component= 0.9056975614E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1084841835E-01 0.4116167607E-01 0.5044131874 after 391 steps, step: 0.0071846507 D,D2,D3,E+,E-,E,RMS= 0.10620E-01 0.10673E-01 0.10567E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.143E-01 predicted gradient component= 0.9054588190E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1067300131E-01 0.1429197086E-01 1.643558694 after 392 steps, step: 0.0018674850 D,D2,D3,E+,E-,E,RMS= 0.10508E-01 0.10600E-01 0.10417E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.102E-01 predicted gradient component= 0.9060954653E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1059957851E-01 0.1022035368E-01 0.6926954969 after 393 steps, step: 0.0012417666 D,D2,D3,E+,E-,E,RMS= 0.10441E-01 0.10520E-01 0.10362E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.126E-01 predicted gradient component= 0.9067207429E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1052031916E-01 0.1263382164E-01 0.7533929624 after 394 steps, step: 0.0023924254 D,D2,D3,E+,E-,E,RMS= 0.10322E-01 0.10390E-01 0.10253E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.191E-01 predicted gradient component= 0.9101313481E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1039040186E-01 0.1906550096E-01 1.250358756 after 395 steps, step: 0.0037549228 D,D2,D3,E+,E-,E,RMS= 0.10143E-01 0.10261E-01 0.10025E-01 -1034.39683733 -1034.39683735 -1034.39683735 0.211E-01 predicted gradient component= 0.9108134691E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1026054626E-01 0.2114632413E-01 1.265581771 after 396 steps, step: 0.0065119068 D,D2,D3,E+,E-,E,RMS= 0.10006E-01 0.10143E-01 0.98691E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.133E-01 predicted gradient component= 0.9106429388E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.1014339808E-01 0.1326980053E-01 1.154920492 after 397 steps, step: 0.0013711664 D,D2,D3,E+,E-,E,RMS= 0.99199E-02 0.99999E-02 0.98398E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.170E-01 predicted gradient component= 0.9118252819E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9999949542E-02 0.1698471775E-01 1.434492604 after 398 steps, step: 0.0020783722 D,D2,D3,E+,E-,E,RMS= 0.97580E-02 0.98272E-02 0.96887E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.179E-01 predicted gradient component= 0.9118366506E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9827204664E-02 0.1790233799E-01 1.757823143 after 399 steps, step: 0.0041003586 D,D2,D3,E+,E-,E,RMS= 0.98494E-02 0.99158E-02 0.97829E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.566E-01 predicted gradient component= 0.9136556400E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9915801919E-02 0.5656775116E-01 0.8934956086 after 400 steps, step: 0.0068534065 D,D2,D3,E+,E-,E,RMS= 0.95351E-02 0.95879E-02 0.94823E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.130E-01 predicted gradient component= 0.9136329027E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9587946522E-02 0.1300701948E-01 3.419453746 after 401 steps, step: 0.0006077653 D,D2,D3,E+,E-,E,RMS= 0.94478E-02 0.95372E-02 0.93584E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.108E-01 predicted gradient component= 0.9125869838E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9537245994E-02 0.1082725744E-01 0.5316055439 after 402 steps, step: 0.0002549127 D,D2,D3,E+,E-,E,RMS= 0.93373E-02 0.94244E-02 0.92503E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.139E-01 predicted gradient component= 0.9129735190E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9424353378E-02 0.1389307758E-01 1.197881819 after 403 steps, step: 0.0023039023 D,D2,D3,E+,E-,E,RMS= 0.92659E-02 0.93336E-02 0.91983E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.283E-01 predicted gradient component= 0.9158611647E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9333584305E-02 0.2828087119E-01 0.9724996341 after 404 steps, step: 0.0035507842 D,D2,D3,E+,E-,E,RMS= 0.91222E-02 0.92121E-02 0.90324E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.143E-01 predicted gradient component= 0.9170094017E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9212077397E-02 0.1431375801E-01 1.318995738 after 405 steps, step: 0.0021961837 D,D2,D3,E+,E-,E,RMS= 0.89804E-02 0.91023E-02 0.88584E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.124E-01 predicted gradient component= 0.9185328054E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9102291164E-02 0.1241079889E-01 1.206138439 after 406 steps, step: 0.0028878034 D,D2,D3,E+,E-,E,RMS= 0.88885E-02 0.90029E-02 0.87741E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.146E-01 predicted gradient component= 0.9215796126E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.9002898175E-02 0.1459339046E-01 1.104011033 after 407 steps, step: 0.0031384153 D,D2,D3,E+,E-,E,RMS= 0.88339E-02 0.89155E-02 0.87524E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.381E-01 predicted gradient component= 0.9212612895E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8915461699E-02 0.3806710835E-01 0.9807285289 after 408 steps, step: 0.0069469386 D,D2,D3,E+,E-,E,RMS= 0.86525E-02 0.87353E-02 0.85696E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.157E-01 predicted gradient component= 0.9225459507E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8735345546E-02 0.1567219745E-01 2.061923617 after 409 steps, step: 0.0023616398 D,D2,D3,E+,E-,E,RMS= 0.85874E-02 0.86357E-02 0.85392E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.122E-01 predicted gradient component= 0.9232735465E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8635658637E-02 0.1222991299E-01 1.154363706 after 410 steps, step: 0.0014893633 D,D2,D3,E+,E-,E,RMS= 0.84360E-02 0.85194E-02 0.83526E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.160E-01 predicted gradient component= 0.9250243238E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8519446365E-02 0.1599831904E-01 1.364082440 after 411 steps, step: 0.0028769298 D,D2,D3,E+,E-,E,RMS= 0.82655E-02 0.83563E-02 0.81747E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.303E-01 predicted gradient component= 0.9239215615E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8356310205E-02 0.3030100595E-01 1.952251125 after 412 steps, step: 0.0055093767 D,D2,D3,E+,E-,E,RMS= 0.81127E-02 0.81790E-02 0.80463E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.177E-01 predicted gradient component= 0.9301743376E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8179039944E-02 0.1769183861E-01 2.167372473 after 413 steps, step: 0.0054437988 D,D2,D3,E+,E-,E,RMS= 0.79808E-02 0.80698E-02 0.78918E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.110E-01 predicted gradient component= 0.9284462976E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.8069834418E-02 0.1095056968E-01 1.353256104 after 414 steps, step: 0.0027110649 D,D2,D3,E+,E-,E,RMS= 0.79363E-02 0.79751E-02 0.78974E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.121E-01 predicted gradient component= 0.9297082215E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7975148589E-02 0.1213339030E-01 1.187260991 after 415 steps, step: 0.0030489773 D,D2,D3,E+,E-,E,RMS= 0.77962E-02 0.78550E-02 0.77373E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.224E-01 predicted gradient component= 0.9312998372E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7855036600E-02 0.2240164753E-01 1.529107951 after 416 steps, step: 0.0039455348 D,D2,D3,E+,E-,E,RMS= 0.76216E-02 0.77250E-02 0.75181E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.150E-01 predicted gradient component= 0.9321297512E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7724997962E-02 0.1501874678E-01 1.683348508 after 417 steps, step: 0.0040815711 D,D2,D3,E+,E-,E,RMS= 0.75097E-02 0.75962E-02 0.74232E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.138E-01 predicted gradient component= 0.9331756701E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7596211471E-02 0.1382667591E-01 1.695404232 after 418 steps, step: 0.0053163116 D,D2,D3,E+,E-,E,RMS= 0.74692E-02 0.75161E-02 0.74223E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.147E-01 predicted gradient component= 0.9356654118E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7516132947E-02 0.1473014920E-01 1.065421874 after 419 steps, step: 0.0040649511 D,D2,D3,E+,E-,E,RMS= 0.73869E-02 0.74516E-02 0.73222E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.103E-01 predicted gradient component= 0.9356085684E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7451600510E-02 0.1027838754E-01 0.8660211588 after 420 steps, step: 0.0006171773 D,D2,D3,E+,E-,E,RMS= 0.72878E-02 0.73743E-02 0.72013E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.118E-01 predicted gradient component= 0.9380300980E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7374251296E-02 0.1176334620E-01 1.048909391 after 421 steps, step: 0.0008901681 D,D2,D3,E+,E-,E,RMS= 0.72132E-02 0.73229E-02 0.71035E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.146E-01 predicted gradient component= 0.9373138710E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7322941478E-02 0.1456185099E-01 0.7006722310 after 422 steps, step: 0.0008001296 D,D2,D3,E+,E-,E,RMS= 0.72132E-02 0.72663E-02 0.71601E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.117E-01 predicted gradient component= 0.9383370525E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7266329151E-02 0.1165169758E-01 0.7791049042 after 423 steps, step: 0.0006284679 D,D2,D3,E+,E-,E,RMS= 0.70550E-02 0.71444E-02 0.69655E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.139E-01 predicted gradient component= 0.9399514056E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7144364212E-02 0.1389125367E-01 1.707148964 after 424 steps, step: 0.0025362183 D,D2,D3,E+,E-,E,RMS= 0.70040E-02 0.71283E-02 0.68798E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.263E-01 predicted gradient component= 0.9382347343E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7128251934E-02 0.2625449804E-01 0.2260340635 after 425 steps, step: 0.0013892924 D,D2,D3,E+,E-,E,RMS= 0.69831E-02 0.70620E-02 0.69042E-02 -1034.39683734 -1034.39683735 -1034.39683735 0.109E-01 predicted gradient component= 0.9375639820E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7061984502E-02 0.1091871430E-01 0.9383684120 after 426 steps, step: 0.0004295410 D,D2,D3,E+,E-,E,RMS= 0.69076E-02 0.70229E-02 0.67923E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.709E-02 predicted gradient component= 0.9412815416E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.7022879049E-02 0.7085672073E-02 0.5568293772 after 427 steps, step: 0.0002153857 D,D2,D3,E+,E-,E,RMS= 0.68785E-02 0.69728E-02 0.67842E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.893E-02 predicted gradient component= 0.9402356227E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6972848948E-02 0.8927307223E-02 0.7174986967 after 428 steps, step: 0.0008699211 D,D2,D3,E+,E-,E,RMS= 0.68480E-02 0.69150E-02 0.67811E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.132E-01 predicted gradient component= 0.9404629964E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6915006870E-02 0.1316788660E-01 0.8364717416 after 429 steps, step: 0.0013586626 D,D2,D3,E+,E-,E,RMS= 0.67535E-02 0.68581E-02 0.66488E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.152E-01 predicted gradient component= 0.9429413694E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6858082414E-02 0.1520710283E-01 0.8300345895 after 430 steps, step: 0.0023608696 D,D2,D3,E+,E-,E,RMS= 0.67284E-02 0.68086E-02 0.66483E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.836E-02 predicted gradient component= 0.9420432434E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6808605693E-02 0.8360362825E-02 0.7266791980 after 431 steps, step: 0.0002780885 D,D2,D3,E+,E-,E,RMS= 0.66361E-02 0.67578E-02 0.65145E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.888E-02 predicted gradient component= 0.9422365110E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6757788574E-02 0.8883276029E-02 0.7519785133 after 432 steps, step: 0.0007381466 D,D2,D3,E+,E-,E,RMS= 0.66339E-02 0.67031E-02 0.65646E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.107E-01 predicted gradient component= 0.9441691873E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6703072407E-02 0.1070131044E-01 0.8162848882 after 433 steps, step: 0.0012634650 D,D2,D3,E+,E-,E,RMS= 0.66302E-02 0.66949E-02 0.65656E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.341E-01 predicted gradient component= 0.9471364137E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6694881497E-02 0.3412922184E-01 0.1223458541 after 434 steps, step: 0.0043148804 D,D2,D3,E+,E-,E,RMS= 0.64692E-02 0.65634E-02 0.63750E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.912E-02 predicted gradient component= 0.9458403838E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6563431400E-02 0.9124279396E-02 2.002764854 after 435 steps, step: 0.0002624358 D,D2,D3,E+,E-,E,RMS= 0.64524E-02 0.65369E-02 0.63679E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.710E-02 predicted gradient component= 0.9461928130E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6536947854E-02 0.7104269536E-02 0.4051362622 after 436 steps, step: 0.0002185692 D,D2,D3,E+,E-,E,RMS= 0.63574E-02 0.64916E-02 0.62232E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.825E-02 predicted gradient component= 0.9476366358E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6491569378E-02 0.8245902070E-02 0.6990370623 after 437 steps, step: 0.0012436046 D,D2,D3,E+,E-,E,RMS= 0.63428E-02 0.64836E-02 0.62020E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.273E-01 predicted gradient component= 0.9468408280E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6483627681E-02 0.2725678556E-01 0.1224884785 after 438 steps, step: 0.0025226716 D,D2,D3,E+,E-,E,RMS= 0.63474E-02 0.64151E-02 0.62796E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.946E-02 predicted gradient component= 0.9477844287E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6415087382E-02 0.9462574397E-02 1.068423468 after 439 steps, step: 0.0002981659 D,D2,D3,E+,E-,E,RMS= 0.63119E-02 0.63859E-02 0.62379E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.591E-02 predicted gradient component= 0.9510927157E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6385900232E-02 0.5911798121E-02 0.4570561593 after 440 steps, step: 0.0007591925 D,D2,D3,E+,E-,E,RMS= 0.63328E-02 0.63555E-02 0.63101E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.736E-02 predicted gradient component= 0.9483414942E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6355513970E-02 0.7357690911E-02 0.4781086402 after 441 steps, step: 0.0014225526 D,D2,D3,E+,E-,E,RMS= 0.61950E-02 0.63075E-02 0.60825E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.799E-02 predicted gradient component= 0.9522182154E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6307533658E-02 0.7986529903E-02 0.7606826238 after 442 steps, step: 0.0016955416 D,D2,D3,E+,E-,E,RMS= 0.62637E-02 0.63255E-02 0.62019E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.346E-01 predicted gradient component= 0.9537075130E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6325450093E-02 0.3457579685E-01 0.2832436392 after 443 steps, step: 0.0045064343 D,D2,D3,E+,E-,E,RMS= 0.60786E-02 0.62039E-02 0.59533E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.830E-02 predicted gradient component= 0.9533096090E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6203895343E-02 0.8302421199E-02 1.959329470 after 444 steps, step: 0.0003070442 D,D2,D3,E+,E-,E,RMS= 0.60800E-02 0.61761E-02 0.59839E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.650E-02 predicted gradient component= 0.9521841093E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6176064530E-02 0.6497108271E-02 0.4506237361 after 445 steps, step: 0.0002289891 D,D2,D3,E+,E-,E,RMS= 0.60163E-02 0.61023E-02 0.59303E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.900E-02 predicted gradient component= 0.9528434930E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6102336886E-02 0.8995369027E-02 1.208187062 after 446 steps, step: 0.0012276236 D,D2,D3,E+,E-,E,RMS= 0.59481E-02 0.60309E-02 0.58653E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.177E-01 predicted gradient component= 0.9554014468E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.6030871504E-02 0.1772745672E-01 1.184992605 after 447 steps, step: 0.0022558457 D,D2,D3,E+,E-,E,RMS= 0.58508E-02 0.59581E-02 0.57435E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.125E-01 predicted gradient component= 0.9574137039E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5958104692E-02 0.1245414616E-01 1.221308051 after 448 steps, step: 0.0027080132 D,D2,D3,E+,E-,E,RMS= 0.58726E-02 0.59122E-02 0.58330E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.802E-02 predicted gradient component= 0.9593463801E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5912227127E-02 0.8018166671E-02 0.7759777222 after 449 steps, step: 0.0008241346 D,D2,D3,E+,E-,E,RMS= 0.57635E-02 0.58628E-02 0.56641E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.928E-02 predicted gradient component= 0.9590962691E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5862787561E-02 0.9275819686E-02 0.8432774477 after 450 steps, step: 0.0010581909 D,D2,D3,E+,E-,E,RMS= 0.56943E-02 0.57838E-02 0.56049E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.118E-01 predicted gradient component= 0.9581640370E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5783790733E-02 0.1178432715E-01 1.365831380 after 451 steps, step: 0.0022090135 D,D2,D3,E+,E-,E,RMS= 0.56498E-02 0.57197E-02 0.55799E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.239E-01 predicted gradient component= 0.9624159247E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5719703019E-02 0.2389038036E-01 1.120472743 after 452 steps, step: 0.0051844415 D,D2,D3,E+,E-,E,RMS= 0.55015E-02 0.56249E-02 0.53782E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.906E-02 predicted gradient component= 0.9628024600E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5624915029E-02 0.9061267244E-02 1.685145287 after 453 steps, step: 0.0002254532 D,D2,D3,E+,E-,E,RMS= 0.54852E-02 0.55906E-02 0.53798E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.833E-02 predicted gradient component= 0.9655423128E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5590556719E-02 0.8328698487E-02 0.6145776062 after 454 steps, step: 0.0002342374 D,D2,D3,E+,E-,E,RMS= 0.54360E-02 0.55386E-02 0.53335E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.104E-01 predicted gradient component= 0.9652922017E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5538607690E-02 0.1043881781E-01 0.9379438320 after 455 steps, step: 0.0014147552 D,D2,D3,E+,E-,E,RMS= 0.54106E-02 0.55171E-02 0.53041E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.249E-01 predicted gradient component= 0.9668724488E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5517115810E-02 0.2487152003E-01 0.3895491913 after 456 steps, step: 0.0034942382 D,D2,D3,E+,E-,E,RMS= 0.54106E-02 0.54456E-02 0.53756E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.835E-02 predicted gradient component= 0.9646100807E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5445560893E-02 0.8351756154E-02 1.314004535 after 457 steps, step: 0.0002937213 D,D2,D3,E+,E-,E,RMS= 0.53551E-02 0.54172E-02 0.52930E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.681E-02 predicted gradient component= 0.9680320545E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5417223250E-02 0.6811027190E-02 0.5231027289 after 458 steps, step: 0.0008383732 D,D2,D3,E+,E-,E,RMS= 0.52951E-02 0.53809E-02 0.52092E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.794E-02 predicted gradient component= 0.9687482816E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5380932876E-02 0.7935670791E-02 0.6744253301 after 459 steps, step: 0.0017616722 D,D2,D3,E+,E-,E,RMS= 0.52241E-02 0.53200E-02 0.51283E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.138E-01 predicted gradient component= 0.9717723515E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5319956384E-02 0.1384538464E-01 1.146184050 after 460 steps, step: 0.0028096992 D,D2,D3,E+,E-,E,RMS= 0.51741E-02 0.52589E-02 0.50893E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.116E-01 predicted gradient component= 0.9714653970E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5258942932E-02 0.1162266963E-01 1.160184717 after 461 steps, step: 0.0037595132 D,D2,D3,E+,E-,E,RMS= 0.51396E-02 0.52133E-02 0.50659E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.808E-02 predicted gradient component= 0.9717155081E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5213254124E-02 0.8080388260E-02 0.8763970933 after 462 steps, step: 0.0004741567 D,D2,D3,E+,E-,E,RMS= 0.50504E-02 0.51409E-02 0.49599E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.875E-02 predicted gradient component= 0.9735117601E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5140921871E-02 0.8749087006E-02 1.406989941 after 463 steps, step: 0.0012308985 D,D2,D3,E+,E-,E,RMS= 0.49640E-02 0.50677E-02 0.48604E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.127E-01 predicted gradient component= 0.9725795280E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.5067679337E-02 0.1271896903E-01 1.445287465 after 464 steps, step: 0.0022395832 D,D2,D3,E+,E-,E,RMS= 0.49276E-02 0.49954E-02 0.48599E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.133E-01 predicted gradient component= 0.9785367183E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4995427635E-02 0.1334168184E-01 1.446356688 after 465 steps, step: 0.0037861237 D,D2,D3,E+,E-,E,RMS= 0.48612E-02 0.49528E-02 0.47697E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.120E-01 predicted gradient component= 0.9794121070E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4952761827E-02 0.1200131491E-01 0.8614548718 after 466 steps, step: 0.0017993768 D,D2,D3,E+,E-,E,RMS= 0.48412E-02 0.49154E-02 0.47671E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.102E-01 predicted gradient component= 0.9781501831E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4915412816E-02 0.1022073313E-01 0.7598346688 after 467 steps, step: 0.0005260685 D,D2,D3,E+,E-,E,RMS= 0.47567E-02 0.48086E-02 0.47047E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.182E-01 predicted gradient component= 0.9799464351E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4808632593E-02 0.1820965891E-01 2.220594346 after 468 steps, step: 0.0041771750 D,D2,D3,E+,E-,E,RMS= 0.46484E-02 0.47394E-02 0.45575E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.187E-01 predicted gradient component= 0.9834479897E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4739362033E-02 0.1874929996E-01 1.461600935 after 469 steps, step: 0.0037614109 D,D2,D3,E+,E-,E,RMS= 0.45684E-02 0.46765E-02 0.44603E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.105E-01 predicted gradient component= 0.9844939086E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4676474892E-02 0.1050702067E-01 1.344755233 after 470 steps, step: 0.0005985444 D,D2,D3,E+,E-,E,RMS= 0.45238E-02 0.45945E-02 0.44532E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.731E-02 predicted gradient component= 0.9861764738E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4594495860E-02 0.7307469494E-02 1.784287872 after 471 steps, step: 0.0032247909 D,D2,D3,E+,E-,E,RMS= 0.44320E-02 0.45577E-02 0.43062E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.909E-02 predicted gradient component= 0.9883478924E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4557732853E-02 0.9091226246E-02 0.8066073244 after 472 steps, step: 0.0022874656 D,D2,D3,E+,E-,E,RMS= 0.43806E-02 0.44872E-02 0.42740E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.113E-01 predicted gradient component= 0.9906898413E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4487180193E-02 0.1127148179E-01 1.572316179 after 473 steps, step: 0.0065220271 D,D2,D3,E+,E-,E,RMS= 0.43165E-02 0.44268E-02 0.42061E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.994E-02 predicted gradient component= 0.9929863154E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4426834764E-02 0.9942797109E-02 1.363173287 after 474 steps, step: 0.0025345665 D,D2,D3,E+,E-,E,RMS= 0.42592E-02 0.43725E-02 0.41458E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.975E-02 predicted gradient component= 0.9928726286E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4372498502E-02 0.9753546588E-02 1.242682222 after 475 steps, step: 0.0013838502 D,D2,D3,E+,E-,E,RMS= 0.42301E-02 0.43148E-02 0.41454E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.178E-01 predicted gradient component= 0.9943960322E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4314752765E-02 0.1778486485E-01 1.338332474 after 476 steps, step: 0.0032318903 D,D2,D3,E+,E-,E,RMS= 0.41500E-02 0.42485E-02 0.40516E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.930E-02 predicted gradient component= 0.9942823453E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4248467649E-02 0.9302925928E-02 1.560212332 after 477 steps, step: 0.0015863395 D,D2,D3,E+,E-,E,RMS= 0.40868E-02 0.42055E-02 0.39681E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.838E-02 predicted gradient component= 0.9965106074E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4205526161E-02 0.8376435294E-02 1.021072897 after 478 steps, step: 0.0006699332 D,D2,D3,E+,E-,E,RMS= 0.40877E-02 0.41563E-02 0.40192E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.122E-01 predicted gradient component= 0.9955783753E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4156263222E-02 0.1220963130E-01 1.185269948 after 479 steps, step: 0.0017987923 D,D2,D3,E+,E-,E,RMS= 0.40400E-02 0.41129E-02 0.39671E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.126E-01 predicted gradient component= 0.9986592886E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4112858258E-02 0.1260405991E-01 1.055347908 after 480 steps, step: 0.0016169649 D,D2,D3,E+,E-,E,RMS= 0.39927E-02 0.40719E-02 0.39135E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.895E-02 predicted gradient component= 0.9982727533E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.4071859582E-02 0.8946241598E-02 1.006878431 after 481 steps, step: 0.0005843705 D,D2,D3,E+,E-,E,RMS= 0.38453E-02 0.39887E-02 0.37020E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.105E-01 predicted gradient component= 0.9982954907E-05 xmylbfgs> Eigenvalue, RMS, % change= 0.3988708298E-02 0.1049836635E-01 2.084666961 after 482 steps, step: 0.0029183057 D,D2,D3,E+,E-,E,RMS= 0.38594E-02 0.39501E-02 0.37688E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.154E-01 predicted gradient component= 0.1000739758E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3950081196E-02 0.1543158601E-01 0.9778812220 after 483 steps, step: 0.0015727805 D,D2,D3,E+,E-,E,RMS= 0.38453E-02 0.39116E-02 0.37791E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.113E-01 predicted gradient component= 0.1000694283E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3911580644E-02 0.1133302656E-01 0.9842709486 after 484 steps, step: 0.0006897240 D,D2,D3,E+,E-,E,RMS= 0.37576E-02 0.38331E-02 0.36821E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.792E-02 predicted gradient component= 0.1002263161E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3833067966E-02 0.7920211753E-02 2.048298628 after 485 steps, step: 0.0028899065 D,D2,D3,E+,E-,E,RMS= 0.37562E-02 0.38076E-02 0.37048E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.118E-01 predicted gradient component= 0.1000728389E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3807615213E-02 0.1177319793E-01 0.6684696575 after 486 steps, step: 0.0013614549 D,D2,D3,E+,E-,E,RMS= 0.36825E-02 0.37770E-02 0.35881E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.992E-02 predicted gradient component= 0.1003661509E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3776965654E-02 0.9917289783E-02 0.8114863136 after 487 steps, step: 0.0008567660 D,D2,D3,E+,E-,E,RMS= 0.36102E-02 0.37199E-02 0.35006E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.173E-01 predicted gradient component= 0.1004559635E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3719869899E-02 0.1727430833E-01 1.534885794 after 488 steps, step: 0.0043953833 D,D2,D3,E+,E-,E,RMS= 0.36093E-02 0.36800E-02 0.35387E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.104E-01 predicted gradient component= 0.1005673766E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3679977512E-02 0.1043595540E-01 1.084038876 after 489 steps, step: 0.0005646832 D,D2,D3,E+,E-,E,RMS= 0.35707E-02 0.36630E-02 0.34784E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.674E-02 predicted gradient component= 0.1005651029E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3662960829E-02 0.6737868468E-02 0.4645608744 after 490 steps, step: 0.0005044006 D,D2,D3,E+,E-,E,RMS= 0.35079E-02 0.36227E-02 0.33931E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.528E-02 predicted gradient component= 0.1005435024E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3622693466E-02 0.5275486152E-02 1.111531061 after 491 steps, step: 0.0003362169 D,D2,D3,E+,E-,E,RMS= 0.35161E-02 0.35759E-02 0.34563E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.941E-02 predicted gradient component= 0.1003911621E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3575925027E-02 0.9407128697E-02 1.307869678 after 492 steps, step: 0.0011496908 D,D2,D3,E+,E-,E,RMS= 0.34743E-02 0.35528E-02 0.33957E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.203E-01 predicted gradient component= 0.1006435468E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3552801298E-02 0.2032963613E-01 0.6508590511 after 493 steps, step: 0.0023817435 D,D2,D3,E+,E-,E,RMS= 0.34106E-02 0.34997E-02 0.33215E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.764E-02 predicted gradient component= 0.1008186246E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3499729309E-02 0.7639709553E-02 1.516459834 after 494 steps, step: 0.0010532606 D,D2,D3,E+,E-,E,RMS= 0.33770E-02 0.34706E-02 0.32833E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.652E-02 predicted gradient component= 0.1008186246E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3470593281E-02 0.6522687415E-02 0.8395114591 after 495 steps, step: 0.0013091930 D,D2,D3,E+,E-,E,RMS= 0.33333E-02 0.34363E-02 0.32303E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.790E-02 predicted gradient component= 0.1010403139E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3436260704E-02 0.7902628503E-02 0.9991260927 after 496 steps, step: 0.0022063581 D,D2,D3,E+,E-,E,RMS= 0.33147E-02 0.34063E-02 0.32230E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.200E-01 predicted gradient component= 0.1011312634E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3406281370E-02 0.1996638913E-01 0.8801191135 after 497 steps, step: 0.0033637419 D,D2,D3,E+,E-,E,RMS= 0.32696E-02 0.33538E-02 0.31854E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.930E-02 predicted gradient component= 0.1008629624E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3353833451E-02 0.9299629838E-02 1.563820035 after 498 steps, step: 0.0014316118 D,D2,D3,E+,E-,E,RMS= 0.32173E-02 0.33073E-02 0.31274E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.561E-02 predicted gradient component= 0.1013245310E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3307291273E-02 0.5606675149E-02 1.407259720 after 499 steps, step: 0.0016486611 D,D2,D3,E+,E-,E,RMS= 0.31955E-02 0.32823E-02 0.31087E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.695E-02 predicted gradient component= 0.1011994755E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3282301926E-02 0.6949827252E-02 0.7613360162 after 500 steps, step: 0.0010487828 D,D2,D3,E+,E-,E,RMS= 0.31796E-02 0.32768E-02 0.30824E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.221E-01 predicted gradient component= 0.1014075224E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3276797197E-02 0.2210914604E-01 0.1679911343 after 501 steps, step: 0.0015168478 D,D2,D3,E+,E-,E,RMS= 0.31660E-02 0.32281E-02 0.31038E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.826E-02 predicted gradient component= 0.1011665063E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3228086217E-02 0.8259661571E-02 1.508973964 after 502 steps, step: 0.0001043464 D,D2,D3,E+,E-,E,RMS= 0.30932E-02 0.32006E-02 0.29857E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.592E-02 predicted gradient component= 0.1013324891E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3200633918E-02 0.5915001070E-02 0.8577144095 after 503 steps, step: 0.0002358125 D,D2,D3,E+,E-,E,RMS= 0.30277E-02 0.31643E-02 0.28911E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.886E-02 predicted gradient component= 0.1011551376E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3164347441E-02 0.8859073299E-02 1.146728609 after 504 steps, step: 0.0004855178 D,D2,D3,E+,E-,E,RMS= 0.30677E-02 0.31118E-02 0.30236E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.960E-02 predicted gradient component= 0.1009618700E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3111825013E-02 0.9596308439E-02 1.687833594 after 505 steps, step: 0.0007498390 D,D2,D3,E+,E-,E,RMS= 0.31500E-02 0.32177E-02 0.30824E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.422E-01 predicted gradient component= 0.1013745532E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3217670282E-02 0.4222699722E-01 3.289500159 after 506 steps, step: 0.0020016563 D,D2,D3,E+,E-,E,RMS= 0.29422E-02 0.30387E-02 0.28457E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.578E-02 predicted gradient component= 0.1013586370E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3038726218E-02 0.5776306011E-02 5.888785356 after 507 steps, step: 0.0005900398 D,D2,D3,E+,E-,E,RMS= 0.29308E-02 0.30270E-02 0.28346E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.486E-02 predicted gradient component= 0.1013609108E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3027048861E-02 0.4861840839E-02 0.3857670397 after 508 steps, step: 0.0001147525 D,D2,D3,E+,E-,E,RMS= 0.28863E-02 0.29923E-02 0.27803E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.594E-02 predicted gradient component= 0.1014495865E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2992262534E-02 0.5935314273E-02 1.162542613 after 509 steps, step: 0.0006323127 D,D2,D3,E+,E-,E,RMS= 0.29418E-02 0.30002E-02 0.28833E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.216E-01 predicted gradient component= 0.1015155249E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3000197058E-02 0.2163151817E-01 0.2644667720 after 510 steps, step: 0.0010418338 D,D2,D3,E+,E-,E,RMS= 0.28740E-02 0.29547E-02 0.27933E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.641E-02 predicted gradient component= 0.1015303042E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2954677543E-02 0.6406047453E-02 1.540591638 after 511 steps, step: 0.0001177177 D,D2,D3,E+,E-,E,RMS= 0.28963E-02 0.29419E-02 0.28507E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.448E-02 predicted gradient component= 0.1013813744E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2941853572E-02 0.4475974694E-02 0.4359146716 after 512 steps, step: 0.0002207145 D,D2,D3,E+,E-,E,RMS= 0.28426E-02 0.29215E-02 0.27638E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.540E-02 predicted gradient component= 0.1013131623E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2921470378E-02 0.5397231247E-02 0.6977032407 after 513 steps, step: 0.0006533762 D,D2,D3,E+,E-,E,RMS= 0.27549E-02 0.28952E-02 0.26145E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.542E-02 predicted gradient component= 0.1015769158E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2895186815E-02 0.5420262265E-02 0.9078364991 after 514 steps, step: 0.0007267633 D,D2,D3,E+,E-,E,RMS= 0.28003E-02 0.29204E-02 0.26802E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.245E-01 predicted gradient component= 0.1016462647E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2920421084E-02 0.2454445600E-01 0.8640626586 after 515 steps, step: 0.0016990486 D,D2,D3,E+,E-,E,RMS= 0.27376E-02 0.28604E-02 0.26148E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.487E-02 predicted gradient component= 0.1015780526E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2860357356E-02 0.4871897155E-02 2.099867941 after 516 steps, step: 0.0004848987 D,D2,D3,E+,E-,E,RMS= 0.27976E-02 0.28530E-02 0.27422E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.424E-02 predicted gradient component= 0.1017485829E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2852964691E-02 0.4239294925E-02 0.2591222238 after 517 steps, step: 0.0000935731 D,D2,D3,E+,E-,E,RMS= 0.27439E-02 0.28217E-02 0.26662E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.562E-02 predicted gradient component= 0.1017190243E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2821719727E-02 0.5619485549E-02 1.107302181 after 518 steps, step: 0.0005726304 D,D2,D3,E+,E-,E,RMS= 0.27198E-02 0.28084E-02 0.26313E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.156E-01 predicted gradient component= 0.1015564521E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2808410294E-02 0.1555594004E-01 0.4739133953 after 519 steps, step: 0.0008981395 D,D2,D3,E+,E-,E,RMS= 0.26989E-02 0.27790E-02 0.26188E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.582E-02 predicted gradient component= 0.1015359885E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2779023269E-02 0.5818801944E-02 1.057458770 after 520 steps, step: 0.0004732415 D,D2,D3,E+,E-,E,RMS= 0.26666E-02 0.27638E-02 0.25694E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.455E-02 predicted gradient component= 0.1019157025E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2763835742E-02 0.4546927347E-02 0.5495090424 after 521 steps, step: 0.0004956197 D,D2,D3,E+,E-,E,RMS= 0.26812E-02 0.27472E-02 0.26152E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.571E-02 predicted gradient component= 0.1018986495E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2747196690E-02 0.5711421288E-02 0.6056738262 after 522 steps, step: 0.0007301164 D,D2,D3,E+,E-,E,RMS= 0.26666E-02 0.27215E-02 0.26118E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.113E-01 predicted gradient component= 0.1017440354E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2721492512E-02 0.1134588856E-01 0.9444883036 after 523 steps, step: 0.0012928027 D,D2,D3,E+,E-,E,RMS= 0.26048E-02 0.26919E-02 0.25177E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.719E-02 predicted gradient component= 0.1018997864E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2691916270E-02 0.7186855221E-02 1.098705856 after 524 steps, step: 0.0013245884 D,D2,D3,E+,E-,E,RMS= 0.25902E-02 0.26682E-02 0.25123E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.565E-02 predicted gradient component= 0.1019486717E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2668171370E-02 0.5653740949E-02 0.8899316164 after 525 steps, step: 0.0007387754 D,D2,D3,E+,E-,E,RMS= 0.25188E-02 0.26339E-02 0.24037E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.737E-02 predicted gradient component= 0.1020544005E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2633942313E-02 0.7370771206E-02 1.299537073 after 526 steps, step: 0.0012931879 D,D2,D3,E+,E-,E,RMS= 0.25084E-02 0.26001E-02 0.24167E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.139E-01 predicted gradient component= 0.1022817742E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2600056359E-02 0.1388935841E-01 1.303277678 after 527 steps, step: 0.0017678548 D,D2,D3,E+,E-,E,RMS= 0.24597E-02 0.25653E-02 0.23542E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.788E-02 predicted gradient component= 0.1020862328E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2565255106E-02 0.7880114152E-02 1.356639053 after 528 steps, step: 0.0009565855 D,D2,D3,E+,E-,E,RMS= 0.24947E-02 0.25447E-02 0.24448E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.565E-02 predicted gradient component= 0.1021396656E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2544657474E-02 0.5645175350E-02 0.8094461361 after 529 steps, step: 0.0005009084 D,D2,D3,E+,E-,E,RMS= 0.24593E-02 0.25264E-02 0.23921E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.669E-02 predicted gradient component= 0.1023670393E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2526447822E-02 0.6685306008E-02 0.7207610793 after 530 steps, step: 0.0004489888 D,D2,D3,E+,E-,E,RMS= 0.23811E-02 0.24906E-02 0.22715E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.974E-02 predicted gradient component= 0.1022044671E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2490597615E-02 0.9742500134E-02 1.439421853 after 531 steps, step: 0.0013320869 D,D2,D3,E+,E-,E,RMS= 0.23711E-02 0.24535E-02 0.22886E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.116E-01 predicted gradient component= 0.1023590812E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2453548844E-02 0.1161045531E-01 1.510007495 after 532 steps, step: 0.0013535322 D,D2,D3,E+,E-,E,RMS= 0.23142E-02 0.24239E-02 0.22045E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.716E-02 predicted gradient component= 0.1024204721E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2423888929E-02 0.7159330188E-02 1.223649926 after 533 steps, step: 0.0005744379 D,D2,D3,E+,E-,E,RMS= 0.23256E-02 0.24009E-02 0.22503E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.598E-02 predicted gradient component= 0.1024227458E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2400873459E-02 0.5982657641E-02 0.9586290413 after 534 steps, step: 0.0004756221 D,D2,D3,E+,E-,E,RMS= 0.22901E-02 0.23843E-02 0.21959E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.646E-02 predicted gradient component= 0.1024432095E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2384322880E-02 0.6455862070E-02 0.6941416791 after 535 steps, step: 0.0004594902 D,D2,D3,E+,E-,E,RMS= 0.22783E-02 0.23507E-02 0.22058E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.712E-02 predicted gradient component= 0.1023397544E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2350723588E-02 0.7116331230E-02 1.429317014 after 536 steps, step: 0.0010533698 D,D2,D3,E+,E-,E,RMS= 0.22528E-02 0.23474E-02 0.21583E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.185E-01 predicted gradient component= 0.1025387064E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2347355634E-02 0.1845036316E-01 0.1434786324 after 537 steps, step: 0.0014510792 D,D2,D3,E+,E-,E,RMS= 0.22419E-02 0.23120E-02 0.21718E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.641E-02 predicted gradient component= 0.1026103291E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2312048006E-02 0.6410759513E-02 1.527114845 after 538 steps, step: 0.0002897135 D,D2,D3,E+,E-,E,RMS= 0.22310E-02 0.22991E-02 0.21629E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.512E-02 predicted gradient component= 0.1026398877E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2299062949E-02 0.5121265609E-02 0.5647977996 after 539 steps, step: 0.0001031336 D,D2,D3,E+,E-,E,RMS= 0.21860E-02 0.22761E-02 0.20959E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.607E-02 predicted gradient component= 0.1029002306E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2276080645E-02 0.6074477162E-02 1.009731516 after 540 steps, step: 0.0005692633 D,D2,D3,E+,E-,E,RMS= 0.21446E-02 0.22437E-02 0.20454E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.731E-02 predicted gradient component= 0.1027103735E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2243736838E-02 0.7311725572E-02 1.441515182 after 541 steps, step: 0.0010125243 D,D2,D3,E+,E-,E,RMS= 0.21614E-02 0.22448E-02 0.20781E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.163E-01 predicted gradient component= 0.1028888619E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2244769399E-02 0.1630092655E-01 0.4599852954E-01 after 542 steps, step: 0.0016596700 D,D2,D3,E+,E-,E,RMS= 0.21319E-02 0.22121E-02 0.20516E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.492E-02 predicted gradient component= 0.1028706720E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2212104270E-02 0.4922288291E-02 1.476654098 after 543 steps, step: 0.0003677598 D,D2,D3,E+,E-,E,RMS= 0.21091E-02 0.22038E-02 0.20145E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.416E-02 predicted gradient component= 0.1029161467E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2203779931E-02 0.4161393047E-02 0.3777300566 after 544 steps, step: 0.0000867834 D,D2,D3,E+,E-,E,RMS= 0.20991E-02 0.21817E-02 0.20165E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.611E-02 predicted gradient component= 0.1026944574E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2181744218E-02 0.6114641045E-02 1.010004450 after 545 steps, step: 0.0007215990 D,D2,D3,E+,E-,E,RMS= 0.21000E-02 0.21602E-02 0.20398E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.115E-01 predicted gradient component= 0.1029104624E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2160210460E-02 0.1149360324E-01 0.9968360723 after 546 steps, step: 0.0013039935 D,D2,D3,E+,E-,E,RMS= 0.20527E-02 0.21335E-02 0.19720E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.670E-02 predicted gradient component= 0.1030298336E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2133471846E-02 0.6695833432E-02 1.253291159 after 547 steps, step: 0.0011486784 D,D2,D3,E+,E-,E,RMS= 0.20077E-02 0.21067E-02 0.19087E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.562E-02 predicted gradient component= 0.1030502972E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2106739880E-02 0.5616959756E-02 1.268878342 after 548 steps, step: 0.0013710722 D,D2,D3,E+,E-,E,RMS= 0.20327E-02 0.20823E-02 0.19832E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.797E-02 predicted gradient component= 0.1032469754E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2082281769E-02 0.7965746086E-02 1.174582228 after 549 steps, step: 0.0017371081 D,D2,D3,E+,E-,E,RMS= 0.20141E-02 0.20629E-02 0.19653E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.856E-02 predicted gradient component= 0.1035232344E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2062859069E-02 0.8559370500E-02 0.9415427426 after 550 steps, step: 0.0018323738 D,D2,D3,E+,E-,E,RMS= 0.19982E-02 0.20455E-02 0.19508E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.511E-02 predicted gradient component= 0.1034413799E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2045527061E-02 0.5113871324E-02 0.8473125687 after 551 steps, step: 0.0001354959 D,D2,D3,E+,E-,E,RMS= 0.19463E-02 0.20238E-02 0.18688E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.525E-02 predicted gradient component= 0.1031992269E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2023837300E-02 0.5250729816E-02 1.071714659 after 552 steps, step: 0.0004303857 D,D2,D3,E+,E-,E,RMS= 0.19199E-02 0.20084E-02 0.18315E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.805E-02 predicted gradient component= 0.1033924946E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2008389919E-02 0.8052221636E-02 0.7691425450 after 553 steps, step: 0.0007077062 D,D2,D3,E+,E-,E,RMS= 0.18731E-02 0.19842E-02 0.17620E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.636E-02 predicted gradient component= 0.1033254193E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1984247675E-02 0.6358765025E-02 1.216695070 after 554 steps, step: 0.0010445912 D,D2,D3,E+,E-,E,RMS= 0.18731E-02 0.19577E-02 0.17885E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.139E-01 predicted gradient component= 0.1036664798E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1957700544E-02 0.1387639016E-01 1.356036351 after 555 steps, step: 0.0023730094 D,D2,D3,E+,E-,E,RMS= 0.18513E-02 0.19257E-02 0.17769E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.674E-02 predicted gradient component= 0.1035482455E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1925674630E-02 0.6738779470E-02 1.663101022 after 556 steps, step: 0.0012871464 D,D2,D3,E+,E-,E,RMS= 0.18044E-02 0.19075E-02 0.17014E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.634E-02 predicted gradient component= 0.1038335995E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1907509579E-02 0.6339912536E-02 0.9522914463 after 557 steps, step: 0.0003361037 D,D2,D3,E+,E-,E,RMS= 0.18008E-02 0.18667E-02 0.17349E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.107E-01 predicted gradient component= 0.1039404651E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1866743264E-02 0.1070376579E-01 2.183820098 after 558 steps, step: 0.0022485887 D,D2,D3,E+,E-,E,RMS= 0.17872E-02 0.18403E-02 0.17340E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.130E-01 predicted gradient component= 0.1040439201E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1840270987E-02 0.1295691436E-01 1.438498857 after 559 steps, step: 0.0024901314 D,D2,D3,E+,E-,E,RMS= 0.17349E-02 0.18120E-02 0.16577E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.662E-02 predicted gradient component= 0.1040621100E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1812026210E-02 0.6618748420E-02 1.558740003 after 560 steps, step: 0.0003742237 D,D2,D3,E+,E-,E,RMS= 0.17058E-02 0.17832E-02 0.16284E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.607E-02 predicted gradient component= 0.1042235453E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1783151365E-02 0.6065026847E-02 1.619315422 after 561 steps, step: 0.0014667222 D,D2,D3,E+,E-,E,RMS= 0.16817E-02 0.17572E-02 0.16061E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.724E-02 predicted gradient component= 0.1042940312E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1757207835E-02 0.7239993512E-02 1.476406472 after 562 steps, step: 0.0018180232 D,D2,D3,E+,E-,E,RMS= 0.16271E-02 0.17370E-02 0.15172E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.235E-01 predicted gradient component= 0.1045270892E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1736994621E-02 0.2352807214E-01 1.163688903 after 563 steps, step: 0.0066102327 D,D2,D3,E+,E-,E,RMS= 0.16016E-02 0.16690E-02 0.15342E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.700E-02 predicted gradient component= 0.1049022558E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1669008952E-02 0.7004139650E-02 4.073415483 after 564 steps, step: 0.0010476751 D,D2,D3,E+,E-,E,RMS= 0.15798E-02 0.16446E-02 0.15150E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.665E-02 predicted gradient component= 0.1047669684E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1644620678E-02 0.6647615409E-02 1.482911818 after 565 steps, step: 0.0004813550 D,D2,D3,E+,E-,E,RMS= 0.15380E-02 0.15962E-02 0.14797E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.868E-02 predicted gradient component= 0.1052183052E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1596186943E-02 0.8683247064E-02 3.034339753 after 566 steps, step: 0.0024916928 D,D2,D3,E+,E-,E,RMS= 0.15029E-02 0.15641E-02 0.14418E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.244E-01 predicted gradient component= 0.1053194865E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1564079891E-02 0.2444285752E-01 2.052775669 after 567 steps, step: 0.0057531719 D,D2,D3,E+,E-,E,RMS= 0.14197E-02 0.14892E-02 0.13503E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.108E-01 predicted gradient component= 0.1054195309E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1489173327E-02 0.1081830964E-01 5.030076931 after 568 steps, step: 0.0020050937 D,D2,D3,E+,E-,E,RMS= 0.13342E-02 0.14400E-02 0.12284E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.755E-02 predicted gradient component= 0.1056957899E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1440044148E-02 0.7552181708E-02 3.411643965 after 569 steps, step: 0.0027579068 D,D2,D3,E+,E-,E,RMS= 0.13188E-02 0.13985E-02 0.12390E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.886E-02 predicted gradient component= 0.1061607691E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1398489535E-02 0.8859176229E-02 2.971392455 after 570 steps, step: 0.0036053716 D,D2,D3,E+,E-,E,RMS= 0.12697E-02 0.13556E-02 0.11837E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.212E-01 predicted gradient component= 0.1062619504E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1355629421E-02 0.2117517361E-01 3.161639434 after 571 steps, step: 0.0054835640 D,D2,D3,E+,E-,E,RMS= 0.12528E-02 0.12985E-02 0.12072E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.888E-02 predicted gradient component= 0.1065131983E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1298463006E-02 0.8878727294E-02 4.402621762 after 572 steps, step: 0.0031329615 D,D2,D3,E+,E-,E,RMS= 0.11451E-02 0.12700E-02 0.10201E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.669E-02 predicted gradient component= 0.1066814548E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1269972982E-02 0.6693775567E-02 2.243356672 after 573 steps, step: 0.0010405233 D,D2,D3,E+,E-,E,RMS= 0.11178E-02 0.12381E-02 0.99739E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.882E-02 predicted gradient component= 0.1067030553E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1238149277E-02 0.8822225030E-02 2.570264040 after 574 steps, step: 0.0014339924 D,D2,D3,E+,E-,E,RMS= 0.10932E-02 0.11734E-02 0.10130E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.119E-01 predicted gradient component= 0.1069111022E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1173449396E-02 0.1191706934E-01 5.513648977 after 575 steps, step: 0.0029983670 D,D2,D3,E+,E-,E,RMS= 0.10277E-02 0.11326E-02 0.92289E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.217E-01 predicted gradient component= 0.1074829470E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1132564716E-02 0.2169698216E-01 3.609920037 after 576 steps, step: 0.0071886661 D,D2,D3,E+,E-,E,RMS= 0.97134E-03 0.10683E-02 0.87436E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.746E-02 predicted gradient component= 0.1076273293E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1068321528E-02 0.7464038402E-02 6.013469370 after 577 steps, step: 0.0012504155 D,D2,D3,E+,E-,E,RMS= 0.97361E-03 0.10490E-02 0.89826E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.586E-02 predicted gradient component= 0.1074499778E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1048966544E-02 0.5859639796E-02 1.845147821 after 578 steps, step: 0.0003298761 D,D2,D3,E+,E-,E,RMS= 0.93314E-03 0.10102E-02 0.85608E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.749E-02 predicted gradient component= 0.1076034550E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1010199039E-02 0.7492153022E-02 3.837610574 after 579 steps, step: 0.0018511070 D,D2,D3,E+,E-,E,RMS= 0.91904E-03 0.99910E-03 0.83899E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.170E-01 predicted gradient component= 0.1079661160E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9990976464E-03 0.1704425997E-01 1.111141934 after 580 steps, step: 0.0039118094 D,D2,D3,E+,E-,E,RMS= 0.86584E-03 0.96217E-03 0.76951E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.661E-02 predicted gradient component= 0.1080627499E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9621670495E-03 0.6610923457E-02 3.838272878 after 581 steps, step: 0.0005155269 D,D2,D3,E+,E-,E,RMS= 0.87175E-03 0.94404E-03 0.79946E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.573E-02 predicted gradient component= 0.1078569767E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9440429688E-03 0.5728912427E-02 1.919836418 after 582 steps, step: 0.0014146102 D,D2,D3,E+,E-,E,RMS= 0.78853E-03 0.91585E-03 0.66121E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.675E-02 predicted gradient component= 0.1084401902E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9158530913E-03 0.6747716617E-02 3.077991196 after 583 steps, step: 0.0032736622 D,D2,D3,E+,E-,E,RMS= 0.83355E-03 0.90139E-03 0.76572E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.220E-01 predicted gradient component= 0.1085049917E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.9013855784E-03 0.2199734177E-01 1.605030434 after 584 steps, step: 0.0052908755 D,D2,D3,E+,E-,E,RMS= 0.75579E-03 0.85225E-03 0.65933E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.756E-02 predicted gradient component= 0.1087494184E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8522479020E-03 0.7563476798E-02 5.765655302 after 585 steps, step: 0.0016034501 D,D2,D3,E+,E-,E,RMS= 0.70395E-03 0.82574E-03 0.58215E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.549E-02 predicted gradient component= 0.1090472779E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8257442097E-03 0.5492302500E-02 3.209673413 after 586 steps, step: 0.0010912823 D,D2,D3,E+,E-,E,RMS= 0.69758E-03 0.79109E-03 0.60408E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.890E-02 predicted gradient component= 0.1091359536E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7910879441E-03 0.8904395598E-02 4.380836019 after 587 steps, step: 0.0019890815 D,D2,D3,E+,E-,E,RMS= 0.69758E-03 0.73797E-03 0.65720E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.121E-01 predicted gradient component= 0.1092007551E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7379679285E-03 0.1208618227E-01 7.198146902 after 588 steps, step: 0.0031047363 D,D2,D3,E+,E-,E,RMS= 0.64892E-03 0.73366E-03 0.56419E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.311E-01 predicted gradient component= 0.1097896529E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.7336556432E-03 0.3113583803E-01 0.5877805715 after 589 steps, step: 0.0079025884 D,D2,D3,E+,E-,E,RMS= 0.56025E-03 0.63308E-03 0.48742E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.812E-02 predicted gradient component= 0.1099795099E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.6330782295E-03 0.8119551550E-02 15.88704349 after 590 steps, step: 0.0005894794 D,D2,D3,E+,E-,E,RMS= 0.51841E-03 0.61232E-03 0.42451E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.650E-02 predicted gradient component= 0.1099760993E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.6123160182E-03 0.6504353002E-02 3.390767305 after 591 steps, step: 0.0001432956 D,D2,D3,E+,E-,E,RMS= 0.50932E-03 0.57647E-03 0.44217E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.786E-02 predicted gradient component= 0.1100409008E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5764664732E-03 0.7861018262E-02 6.218843014 after 592 steps, step: 0.0010134729 D,D2,D3,E+,E-,E,RMS= 0.50159E-03 0.52874E-03 0.47443E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.162E-01 predicted gradient component= 0.1101602720E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.5287430234E-03 0.1623067563E-01 9.025830642 after 593 steps, step: 0.0030870488 D,D2,D3,E+,E-,E,RMS= 0.39381E-03 0.47391E-03 0.31371E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.983E-02 predicted gradient component= 0.1105581759E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4739089674E-03 0.9826246116E-02 11.57058839 after 594 steps, step: 0.0031278185 D,D2,D3,E+,E-,E,RMS= 0.35561E-03 0.43153E-03 0.27969E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.712E-02 predicted gradient component= 0.1107548542E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.4315333995E-03 0.7122703302E-02 9.819765495 after 595 steps, step: 0.0025681211 D,D2,D3,E+,E-,E,RMS= 0.35379E-03 0.38836E-03 0.31923E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.922E-02 predicted gradient component= 0.1108890046E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3883550245E-03 0.9222821655E-02 11.11827381 after 596 steps, step: 0.0038394277 D,D2,D3,E+,E-,E,RMS= 0.22828E-03 0.34692E-03 0.10964E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.157E-01 predicted gradient component= 0.1113380677E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3469215504E-03 0.1568157772E-01 11.94318256 after 597 steps, step: 0.0034874657 D,D2,D3,E+,E-,E,RMS= 0.24556E-03 0.30309E-03 0.18804E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.103E-01 predicted gradient component= 0.1112755399E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.3030861319E-03 0.1026062185E-01 14.46302354 after 598 steps, step: 0.0015831382 D,D2,D3,E+,E-,E,RMS= 0.15189E-03 0.23324E-03 0.70527E-04 -1034.39683734 -1034.39683736 -1034.39683735 0.816E-02 predicted gradient component= 0.1113903636E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2332441556E-03 0.8164392594E-02 29.94371972 after 599 steps, step: 0.0037152722 D,D2,D3,E+,E-,E,RMS= 0.14643E-03 0.19398E-03 0.98881E-04 -1034.39683734 -1034.39683736 -1034.39683735 0.102E-01 predicted gradient component= 0.1117109605E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1939766455E-03 0.1018997747E-01 20.24342158 after 600 steps, step: 0.0025004636 D,D2,D3,E+,E-,E,RMS= 0.25011E-04 0.11928E-03 -0.69256E-04 -1034.39683734 -1034.39683736 -1034.39683735 0.961E-02 predicted gradient component= 0.1124362825E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.1192781363E-03 0.9613049280E-02 62.62548324 after 601 steps, step: 0.0064338009 D,D2,D3,E+,E-,E,RMS= -0.41382E-04 0.85216E-04 -0.16798E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.220E-01 predicted gradient component= 0.1125818017E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.8521587210E-04 0.2203535863E-01 39.97173688 after 602 steps, step: 0.0052767828 D,D2,D3,E+,E-,E,RMS= -0.37289E-04 0.26919E-04 -0.10150E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.931E-02 predicted gradient component= 0.1128807980E-04 xmylbfgs> Eigenvalue, RMS, % change= 0.2691862482E-04 0.9310574552E-02 216.5684453 after 603 steps, step: 0.0007911018 D,D2,D3,E+,E-,E,RMS= -0.11960E-03 -0.74441E-05 -0.23175E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.626E-02 predicted gradient component= 0.1128205440E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7444076661E-05 0.6262667550E-02 461.6113327 after 604 steps, step: 0.0005875791 D,D2,D3,E+,E-,E,RMS= -0.97771E-04 -0.36487E-04 -0.15905E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.706E-02 predicted gradient component= 0.1130979399E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3648671209E-04 0.7061662085E-02 79.59784197 after 605 steps, step: 0.0013038068 D,D2,D3,E+,E-,E,RMS= -0.19645E-03 -0.83761E-04 -0.30914E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.184E-01 predicted gradient component= 0.1131820682E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8376138018E-04 0.1840251993E-01 56.43969570 after 606 steps, step: 0.0040420227 D,D2,D3,E+,E-,E,RMS= -0.23647E-03 -0.14588E-03 -0.32705E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.833E-02 predicted gradient component= 0.1135538241E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1458831479E-03 0.8330698413E-02 42.58323777 after 607 steps, step: 0.0027251809 D,D2,D3,E+,E-,E,RMS= -0.29377E-03 -0.17850E-03 -0.40904E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.714E-02 predicted gradient component= 0.1134696959E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1784977168E-03 0.7135844360E-02 18.27170088 after 608 steps, step: 0.0009165079 D,D2,D3,E+,E-,E,RMS= -0.35106E-03 -0.23316E-03 -0.46897E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.109E-01 predicted gradient component= 0.1138357675E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2331641982E-03 0.1091430973E-01 23.44548681 after 609 steps, step: 0.0029593400 D,D2,D3,E+,E-,E,RMS= -0.33879E-03 -0.24931E-03 -0.42826E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.230E-01 predicted gradient component= 0.1142234396E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2493122057E-03 0.2295608709E-01 6.477022446 after 610 steps, step: 0.0046795517 D,D2,D3,E+,E-,E,RMS= -0.37926E-03 -0.30780E-03 -0.45072E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.852E-02 predicted gradient component= 0.1141768280E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3078005355E-03 0.8524251773E-02 19.00202340 after 611 steps, step: 0.0005133686 D,D2,D3,E+,E-,E,RMS= -0.39017E-03 -0.33923E-03 -0.44112E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.589E-02 predicted gradient component= 0.1142200290E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3392282033E-03 0.5890941103E-02 9.264461963 after 612 steps, step: 0.0008998980 D,D2,D3,E+,E-,E,RMS= -0.48203E-03 -0.37208E-03 -0.59199E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.776E-02 predicted gradient component= 0.1143450845E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3720791141E-03 0.7755313302E-02 8.829012318 after 613 steps, step: 0.0021500353 D,D2,D3,E+,E-,E,RMS= -0.54843E-03 -0.43349E-03 -0.66336E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.908E-02 predicted gradient component= 0.1145451733E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4334938056E-03 0.9084198005E-02 14.16737464 after 614 steps, step: 0.0034412186 D,D2,D3,E+,E-,E,RMS= -0.43292E-03 -0.37631E-03 -0.48952E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.407E-01 predicted gradient component= 0.1152898221E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3763148957E-03 0.4068983045E-01 15.19443172 after 615 steps, step: 0.0086115980 D,D2,D3,E+,E-,E,RMS= -0.62300E-03 -0.53093E-03 -0.71507E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.934E-02 predicted gradient component= 0.1151909146E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5309349914E-03 0.9341485918E-02 29.12222743 after 616 steps, step: 0.0014820571 D,D2,D3,E+,E-,E,RMS= -0.62300E-03 -0.55606E-03 -0.68995E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.723E-02 predicted gradient component= 0.1152545792E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5560613409E-03 0.7226721724E-02 4.518629083 after 617 steps, step: 0.0001565014 D,D2,D3,E+,E-,E,RMS= -0.74033E-03 -0.63123E-03 -0.84943E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.943E-02 predicted gradient component= 0.1153318863E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6312263063E-03 0.9434685682E-02 11.90776820 after 618 steps, step: 0.0029330633 D,D2,D3,E+,E-,E,RMS= -0.76579E-03 -0.70266E-03 -0.82893E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.211E-01 predicted gradient component= 0.1159003205E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7026602714E-03 0.2114789095E-01 10.16621659 after 619 steps, step: 0.0059866459 D,D2,D3,E+,E-,E,RMS= -0.91086E-03 -0.79460E-03 -0.10271E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.127E-01 predicted gradient component= 0.1162561603E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7946005435E-03 0.1270857857E-01 11.57062790 after 620 steps, step: 0.0056382807 D,D2,D3,E+,E-,E,RMS= -0.92496E-03 -0.87640E-03 -0.97351E-03 -1034.39683734 -1034.39683736 -1034.39683735 0.912E-02 predicted gradient component= 0.1166529273E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8764035627E-03 0.9115353226E-02 9.333944161 after 621 steps, step: 0.0061176657 D,D2,D3,E+,E-,E,RMS= -0.10223E-02 -0.93298E-03 -0.11116E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.136E-01 predicted gradient component= 0.1171304120E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9329837190E-03 0.1356964559E-01 6.064431261 after 622 steps, step: 0.0060468520 D,D2,D3,E+,E-,E,RMS= -0.10400E-02 -0.99124E-03 -0.10888E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.101E-01 predicted gradient component= 0.1173907549E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9912386744E-03 0.1007884546E-01 5.876985724 after 623 steps, step: 0.0039480673 D,D2,D3,E+,E-,E,RMS= -0.11560E-02 -0.10466E-02 -0.12653E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.948E-02 predicted gradient component= 0.1174498721E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1046649641E-02 0.9477115901E-02 5.294127517 after 624 steps, step: 0.0020443950 D,D2,D3,E+,E-,E,RMS= -0.11905E-02 -0.11216E-02 -0.12594E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.217E-01 predicted gradient component= 0.1177284048E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1121640097E-02 0.2166903402E-01 6.685785978 after 625 steps, step: 0.0060697841 D,D2,D3,E+,E-,E,RMS= -0.13060E-02 -0.12039E-02 -0.14081E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.120E-01 predicted gradient component= 0.1180580966E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1203935045E-02 0.1199226585E-01 6.835497309 after 626 steps, step: 0.0023409225 D,D2,D3,E+,E-,E,RMS= -0.13283E-02 -0.12541E-02 -0.14025E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.102E-01 predicted gradient component= 0.1182888809E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1254122549E-02 0.1017785570E-01 4.001802187 after 627 steps, step: 0.0003007120 D,D2,D3,E+,E-,E,RMS= -0.14088E-02 -0.13255E-02 -0.14921E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.272E-01 predicted gradient component= 0.1185208021E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1325472688E-02 0.2722077690E-01 5.382995814 after 628 steps, step: 0.0048542410 D,D2,D3,E+,E-,E,RMS= -0.15270E-02 -0.14198E-02 -0.16343E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.103E-01 predicted gradient component= 0.1185674137E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419805242E-02 0.1025052044E-01 6.644048835 after 629 steps, step: 0.0021095729 D,D2,D3,E+,E-,E,RMS= -0.15752E-02 -0.14569E-02 -0.16936E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.891E-02 predicted gradient component= 0.1188880105E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1456911166E-02 0.8909946830E-02 2.546889995 after 630 steps, step: 0.0009973327 D,D2,D3,E+,E-,E,RMS= -0.16462E-02 -0.15404E-02 -0.17520E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.271E-01 predicted gradient component= 0.1193029675E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1540405193E-02 0.2709901919E-01 5.420263925 after 631 steps, step: 0.0093277135 D,D2,D3,E+,E-,E,RMS= -0.17039E-02 -0.16270E-02 -0.17809E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.115E-01 predicted gradient component= 0.1195644472E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1626967147E-02 0.1152306783E-01 5.320448761 after 632 steps, step: 0.0047762662 D,D2,D3,E+,E-,E,RMS= -0.17653E-02 -0.16575E-02 -0.18731E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.868E-02 predicted gradient component= 0.1195314780E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1657547864E-02 0.8682730795E-02 1.844937190 after 633 steps, step: 0.0001414957 D,D2,D3,E+,E-,E,RMS= -0.18458E-02 -0.17371E-02 -0.19545E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.108E-01 predicted gradient component= 0.1198577593E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1737147194E-02 0.1076793870E-01 4.582186837 after 634 steps, step: 0.0046986539 D,D2,D3,E+,E-,E,RMS= -0.18681E-02 -0.17721E-02 -0.19641E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.210E-01 predicted gradient component= 0.1205012268E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1772068869E-02 0.2098822789E-01 1.970672609 after 635 steps, step: 0.0075775575 D,D2,D3,E+,E-,E,RMS= -0.18827E-02 -0.18322E-02 -0.19331E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.972E-02 predicted gradient component= 0.1204114142E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1832189506E-02 0.9716364996E-02 3.281354702 after 636 steps, step: 0.0014323894 D,D2,D3,E+,E-,E,RMS= -0.19791E-02 -0.18854E-02 -0.20728E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.845E-02 predicted gradient component= 0.1206035449E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1885353242E-02 0.8449404648E-02 2.819828923 after 637 steps, step: 0.0042515736 D,D2,D3,E+,E-,E,RMS= -0.19918E-02 -0.19252E-02 -0.20584E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.933E-02 predicted gradient component= 0.1210514711E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1925198546E-02 0.9333558021E-02 2.069672451 after 638 steps, step: 0.0044526761 D,D2,D3,E+,E-,E,RMS= -0.20491E-02 -0.19988E-02 -0.20994E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.275E-01 predicted gradient component= 0.1215846623E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1998784477E-02 0.2747787513E-01 3.681534043 after 639 steps, step: 0.0086288444 D,D2,D3,E+,E-,E,RMS= -0.21955E-02 -0.21078E-02 -0.22833E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.123E-01 predicted gradient component= 0.1220439572E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2107751203E-02 0.1226878263E-01 5.169809714 after 640 steps, step: 0.0062605521 D,D2,D3,E+,E-,E,RMS= -0.22810E-02 -0.21803E-02 -0.23817E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.789E-02 predicted gradient component= 0.1221917501E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2180334850E-02 0.7887811533E-02 3.329013721 after 641 steps, step: 0.0028379651 D,D2,D3,E+,E-,E,RMS= -0.22874E-02 -0.22302E-02 -0.23446E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.101E-01 predicted gradient component= 0.1223975232E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2230202835E-02 0.1013585590E-01 2.236029132 after 642 steps, step: 0.0017462567 D,D2,D3,E+,E-,E,RMS= -0.22892E-02 -0.22454E-02 -0.23330E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.291E-01 predicted gradient component= 0.1223725121E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2245399194E-02 0.2910951582E-01 0.6767776023 after 643 steps, step: 0.0024843182 D,D2,D3,E+,E-,E,RMS= -0.24124E-02 -0.23292E-02 -0.24956E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.976E-02 predicted gradient component= 0.1226067070E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2329236924E-02 0.9762414824E-02 3.599364648 after 644 steps, step: 0.0002356799 D,D2,D3,E+,E-,E,RMS= -0.24975E-02 -0.23623E-02 -0.26326E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.687E-02 predicted gradient component= 0.1223156687E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2362302285E-02 0.6865811769E-02 1.399709158 after 645 steps, step: 0.0002682303 D,D2,D3,E+,E-,E,RMS= -0.24957E-02 -0.23974E-02 -0.25939E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.868E-02 predicted gradient component= 0.1225998858E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2397394102E-02 0.8680436450E-02 1.463748337 after 646 steps, step: 0.0003678755 D,D2,D3,E+,E-,E,RMS= -0.25307E-02 -0.24528E-02 -0.26085E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.984E-02 predicted gradient component= 0.1225021151E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2452838872E-02 0.9844408556E-02 2.260432634 after 647 steps, step: 0.0005795908 D,D2,D3,E+,E-,E,RMS= -0.25389E-02 -0.24310E-02 -0.26467E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.274E-01 predicted gradient component= 0.1225657797E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2431018830E-02 0.2739161774E-01 0.8975678080 after 648 steps, step: 0.0010730845 D,D2,D3,E+,E-,E,RMS= -0.25193E-02 -0.25076E-02 -0.25310E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.643E-02 predicted gradient component= 0.1226237600E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2507589741E-02 0.6425453335E-02 3.053566141 after 649 steps, step: 0.0003054934 D,D2,D3,E+,E-,E,RMS= -0.26207E-02 -0.25193E-02 -0.27221E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.567E-02 predicted gradient component= 0.1226226232E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2519331601E-02 0.5671696466E-02 0.4660704640 after 650 steps, step: 0.0000873667 D,D2,D3,E+,E-,E,RMS= -0.26666E-02 -0.25681E-02 -0.27652E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.725E-02 predicted gradient component= 0.1224088919E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2568104543E-02 0.7247812233E-02 1.899180546 after 651 steps, step: 0.0006113637 D,D2,D3,E+,E-,E,RMS= -0.27057E-02 -0.26079E-02 -0.28035E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.125E-01 predicted gradient component= 0.1224782409E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2607946674E-02 0.1250545576E-01 1.527720296 after 652 steps, step: 0.0008777490 D,D2,D3,E+,E-,E,RMS= -0.27621E-02 -0.26417E-02 -0.28826E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.867E-02 predicted gradient component= 0.1224884727E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2641715590E-02 0.8668573058E-02 1.278294903 after 653 steps, step: 0.0009675836 D,D2,D3,E+,E-,E,RMS= -0.27480E-02 -0.26620E-02 -0.28341E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.595E-02 predicted gradient component= 0.1225930646E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2662014027E-02 0.5951349382E-02 0.7625218180 after 654 steps, step: 0.0001566462 D,D2,D3,E+,E-,E,RMS= -0.27426E-02 -0.26933E-02 -0.27919E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.679E-02 predicted gradient component= 0.1225907909E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2693291720E-02 0.6787532761E-02 1.161318411 after 655 steps, step: 0.0004712332 D,D2,D3,E+,E-,E,RMS= -0.27849E-02 -0.27337E-02 -0.28360E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.966E-02 predicted gradient component= 0.1226146651E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2733715957E-02 0.9663591482E-02 1.478728506 after 656 steps, step: 0.0009408215 D,D2,D3,E+,E-,E,RMS= -0.28526E-02 -0.27775E-02 -0.29278E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.137E-01 predicted gradient component= 0.1229818736E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2777483689E-02 0.1367898979E-01 1.575805161 after 657 steps, step: 0.0022078454 D,D2,D3,E+,E-,E,RMS= -0.28658E-02 -0.28178E-02 -0.29138E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.670E-02 predicted gradient component= 0.1228647761E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2817831228E-02 0.6699939869E-02 1.431865018 after 658 steps, step: 0.0002982117 D,D2,D3,E+,E-,E,RMS= -0.29586E-02 -0.28445E-02 -0.30727E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.752E-02 predicted gradient component= 0.1228374913E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2844487960E-02 0.7520873438E-02 0.9371364000 after 659 steps, step: 0.0003374401 D,D2,D3,E+,E-,E,RMS= -0.29586E-02 -0.28835E-02 -0.30337E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.954E-02 predicted gradient component= 0.1228715973E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2883464929E-02 0.9538888505E-02 1.351740683 after 660 steps, step: 0.0009301729 D,D2,D3,E+,E-,E,RMS= -0.30113E-02 -0.28931E-02 -0.31296E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.244E-01 predicted gradient component= 0.1228852398E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2893111557E-02 0.2439751803E-01 0.3334343558 after 661 steps, step: 0.0025263228 D,D2,D3,E+,E-,E,RMS= -0.30291E-02 -0.29617E-02 -0.30965E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.785E-02 predicted gradient component= 0.1230569069E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2961686827E-02 0.7849770520E-02 2.315412597 after 662 steps, step: 0.0001414463 D,D2,D3,E+,E-,E,RMS= -0.30982E-02 -0.29872E-02 -0.32092E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.628E-02 predicted gradient component= 0.1230660018E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.2987188068E-02 0.6277612255E-02 0.8536871646 after 663 steps, step: 0.0004358797 D,D2,D3,E+,E-,E,RMS= -0.30932E-02 -0.30222E-02 -0.31642E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.791E-02 predicted gradient component= 0.1230080215E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3022178344E-02 0.7907364956E-02 1.157783295 after 664 steps, step: 0.0011886263 D,D2,D3,E+,E-,E,RMS= -0.31250E-02 -0.30519E-02 -0.31981E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.187E-01 predicted gradient component= 0.1231433089E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3051919929E-02 0.1867339225E-01 0.9745204938 after 665 steps, step: 0.0018007521 D,D2,D3,E+,E-,E,RMS= -0.32096E-02 -0.30986E-02 -0.33206E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.784E-02 predicted gradient component= 0.1234059255E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3098634043E-02 0.7835969417E-02 1.507571203 after 666 steps, step: 0.0009244409 D,D2,D3,E+,E-,E,RMS= -0.32742E-02 -0.31293E-02 -0.34191E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.676E-02 predicted gradient component= 0.1228750079E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3129266228E-02 0.6759031073E-02 0.9788935232 after 667 steps, step: 0.0006549312 D,D2,D3,E+,E-,E,RMS= -0.32151E-02 -0.31645E-02 -0.32657E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.933E-02 predicted gradient component= 0.1229682312E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3164461366E-02 0.9325721535E-02 1.112199963 after 668 steps, step: 0.0008935229 D,D2,D3,E+,E-,E,RMS= -0.33269E-02 -0.32231E-02 -0.34308E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.156E-01 predicted gradient component= 0.1233456715E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3223071285E-02 0.1564051515E-01 1.818449368 after 669 steps, step: 0.0017377307 D,D2,D3,E+,E-,E,RMS= -0.33888E-02 -0.32774E-02 -0.35002E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.128E-01 predicted gradient component= 0.1233831881E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3277358890E-02 0.1275615545E-01 1.656443705 after 670 steps, step: 0.0020806986 D,D2,D3,E+,E-,E,RMS= -0.33760E-02 -0.33112E-02 -0.34409E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.619E-02 predicted gradient component= 0.1234650426E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3311174063E-02 0.6191682766E-02 1.021244173 after 671 steps, step: 0.0004366049 D,D2,D3,E+,E-,E,RMS= -0.34233E-02 -0.33347E-02 -0.35119E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.685E-02 predicted gradient component= 0.1234593583E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3334731287E-02 0.6854192877E-02 0.7064204620 after 672 steps, step: 0.0003391162 D,D2,D3,E+,E-,E,RMS= -0.34579E-02 -0.33673E-02 -0.35485E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.623E-02 predicted gradient component= 0.1236878688E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3367256648E-02 0.6229268771E-02 0.9659305740 after 673 steps, step: 0.0007252306 D,D2,D3,E+,E-,E,RMS= -0.35179E-02 -0.34123E-02 -0.36235E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.131E-01 predicted gradient component= 0.1237287961E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3412334808E-02 0.1305816859E-01 1.321035680 after 674 steps, step: 0.0012552327 D,D2,D3,E+,E-,E,RMS= -0.35325E-02 -0.34401E-02 -0.36249E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.135E-01 predicted gradient component= 0.1237049219E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3440101784E-02 0.1353073930E-01 0.8071556415 after 675 steps, step: 0.0010175236 D,D2,D3,E+,E-,E,RMS= -0.35593E-02 -0.34667E-02 -0.36519E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.744E-02 predicted gradient component= 0.1236435310E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3466665140E-02 0.7442047833E-02 0.7662509797 after 676 steps, step: 0.0002233127 D,D2,D3,E+,E-,E,RMS= -0.36325E-02 -0.34919E-02 -0.37732E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.607E-02 predicted gradient component= 0.1236185199E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3491864757E-02 0.6071677346E-02 0.7216664757 after 677 steps, step: 0.0002105230 D,D2,D3,E+,E-,E,RMS= -0.35789E-02 -0.35238E-02 -0.36339E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.642E-02 predicted gradient component= 0.1236332992E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3523830155E-02 0.6415686804E-02 0.9071208453 after 678 steps, step: 0.0006271979 D,D2,D3,E+,E-,E,RMS= -0.36453E-02 -0.35637E-02 -0.37268E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.145E-01 predicted gradient component= 0.1235412128E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3563732029E-02 0.1454354373E-01 1.119665386 after 679 steps, step: 0.0013483209 D,D2,D3,E+,E-,E,RMS= -0.37126E-02 -0.36011E-02 -0.38241E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.805E-02 predicted gradient component= 0.1239209269E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3601053209E-02 0.8048045539E-02 1.036396241 after 680 steps, step: 0.0012151508 D,D2,D3,E+,E-,E,RMS= -0.36798E-02 -0.36185E-02 -0.37411E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.585E-02 predicted gradient component= 0.1237367542E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3618511675E-02 0.5852515044E-02 0.4824764375 after 681 steps, step: 0.0001075935 D,D2,D3,E+,E-,E,RMS= -0.37553E-02 -0.36529E-02 -0.38577E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.646E-02 predicted gradient component= 0.1236196567E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3652933504E-02 0.6461979791E-02 0.9423064707 after 682 steps, step: 0.0006609545 D,D2,D3,E+,E-,E,RMS= -0.37944E-02 -0.36805E-02 -0.39084E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.161E-01 predicted gradient component= 0.1237765446E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3680456524E-02 0.1606292342E-01 0.7478153941 after 683 steps, step: 0.0015319439 D,D2,D3,E+,E-,E,RMS= -0.37999E-02 -0.37167E-02 -0.38831E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.901E-02 predicted gradient component= 0.1236276148E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3716660095E-02 0.9010292782E-02 0.9740888354 after 684 steps, step: 0.0006905795 D,D2,D3,E+,E-,E,RMS= -0.37999E-02 -0.37542E-02 -0.38456E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.536E-02 predicted gradient component= 0.1241062364E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3754156808E-02 0.5361586876E-02 0.9988051764 after 685 steps, step: 0.0016126233 D,D2,D3,E+,E-,E,RMS= -0.38808E-02 -0.37688E-02 -0.39929E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.495E-02 predicted gradient component= 0.1238242930E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3768759638E-02 0.4946635021E-02 0.3874704390 after 686 steps, step: 0.0007341947 D,D2,D3,E+,E-,E,RMS= -0.38517E-02 -0.37643E-02 -0.39391E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.210E-01 predicted gradient component= 0.1240630354E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3764311053E-02 0.2101308046E-01 0.1181779141 after 687 steps, step: 0.0023375283 D,D2,D3,E+,E-,E,RMS= -0.39036E-02 -0.38117E-02 -0.39954E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.518E-02 predicted gradient component= 0.1239095582E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3811747006E-02 0.5183745135E-02 1.244467510 after 688 steps, step: 0.0002133412 D,D2,D3,E+,E-,E,RMS= -0.38799E-02 -0.38230E-02 -0.39368E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.428E-02 predicted gradient component= 0.1240903202E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3823020884E-02 0.4282186189E-02 0.2948944717 after 689 steps, step: 0.0001780038 D,D2,D3,E+,E-,E,RMS= -0.39304E-02 -0.38510E-02 -0.40097E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.605E-02 predicted gradient component= 0.1240368874E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3851019522E-02 0.6052508100E-02 0.7270448378 after 690 steps, step: 0.0004304316 D,D2,D3,E+,E-,E,RMS= -0.39518E-02 -0.38741E-02 -0.40294E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.147E-01 predicted gradient component= 0.1239743597E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3874075795E-02 0.1471133547E-01 0.5951425296 after 691 steps, step: 0.0009989045 D,D2,D3,E+,E-,E,RMS= -0.39536E-02 -0.39048E-02 -0.40023E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.678E-02 predicted gradient component= 0.1239129688E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3904821109E-02 0.6778572532E-02 0.7873680497 after 692 steps, step: 0.0006010470 D,D2,D3,E+,E-,E,RMS= -0.40118E-02 -0.39227E-02 -0.41009E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.459E-02 predicted gradient component= 0.1241119207E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3922711968E-02 0.4588572836E-02 0.4560839278 after 693 steps, step: 0.0006255921 D,D2,D3,E+,E-,E,RMS= -0.40136E-02 -0.39371E-02 -0.40901E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.580E-02 predicted gradient component= 0.1238970526E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3937141430E-02 0.5798353777E-02 0.3664959118 after 694 steps, step: 0.0006608252 D,D2,D3,E+,E-,E,RMS= -0.40636E-02 -0.39598E-02 -0.41675E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.121E-01 predicted gradient component= 0.1239345693E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3959779840E-02 0.1212160417E-01 0.5717088120 after 695 steps, step: 0.0013873868 D,D2,D3,E+,E-,E,RMS= -0.40645E-02 -0.39888E-02 -0.41403E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.731E-02 predicted gradient component= 0.1242381131E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.3988752230E-02 0.7313407902E-02 0.7263521984 after 696 steps, step: 0.0010295483 D,D2,D3,E+,E-,E,RMS= -0.40500E-02 -0.40157E-02 -0.40842E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.564E-02 predicted gradient component= 0.1241676273E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4015744915E-02 0.5635363897E-02 0.6721713125 after 697 steps, step: 0.0009297244 D,D2,D3,E+,E-,E,RMS= -0.41346E-02 -0.40390E-02 -0.42301E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.765E-02 predicted gradient component= 0.1244711711E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4038994565E-02 0.7645317790E-02 0.5756296494 after 698 steps, step: 0.0009773155 D,D2,D3,E+,E-,E,RMS= -0.41464E-02 -0.40575E-02 -0.42353E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.110E-01 predicted gradient component= 0.1243984116E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4057498895E-02 0.1101284392E-01 0.4560526068 after 699 steps, step: 0.0012581330 D,D2,D3,E+,E-,E,RMS= -0.41409E-02 -0.40763E-02 -0.42056E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.540E-02 predicted gradient component= 0.1242528924E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4076305811E-02 0.5397581943E-02 0.4613715621 after 700 steps, step: 0.0001065880 D,D2,D3,E+,E-,E,RMS= -0.41919E-02 -0.40927E-02 -0.42910E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.446E-02 predicted gradient component= 0.1245416570E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4092690572E-02 0.4459170838E-02 0.4003420496 after 701 steps, step: 0.0002860351 D,D2,D3,E+,E-,E,RMS= -0.42005E-02 -0.41047E-02 -0.42963E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.503E-02 predicted gradient component= 0.1245166459E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4104678360E-02 0.5031639391E-02 0.2920518264 after 702 steps, step: 0.0003580144 D,D2,D3,E+,E-,E,RMS= -0.41637E-02 -0.41064E-02 -0.42210E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.188E-01 predicted gradient component= 0.1243972747E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4106363452E-02 0.1880454713E-01 0.4103611223E-01 after 703 steps, step: 0.0015578890 D,D2,D3,E+,E-,E,RMS= -0.42119E-02 -0.41444E-02 -0.42794E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.497E-02 predicted gradient component= 0.1242278813E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4144379528E-02 0.4973359471E-02 0.9172923395 after 704 steps, step: 0.0001571252 D,D2,D3,E+,E-,E,RMS= -0.42728E-02 -0.41538E-02 -0.43919E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.394E-02 predicted gradient component= 0.1245678050E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4153753470E-02 0.3943923759E-02 0.2256740159 after 705 steps, step: 0.0001677228 D,D2,D3,E+,E-,E,RMS= -0.42437E-02 -0.41691E-02 -0.43183E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.495E-02 predicted gradient component= 0.1246087322E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4169065085E-02 0.4945208837E-02 0.3672673581 after 706 steps, step: 0.0006262936 D,D2,D3,E+,E-,E,RMS= -0.42528E-02 -0.41810E-02 -0.43245E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.129E-01 predicted gradient component= 0.1246678494E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4181046573E-02 0.1294458151E-01 0.2865667116 after 707 steps, step: 0.0011103361 D,D2,D3,E+,E-,E,RMS= -0.42769E-02 -0.42022E-02 -0.43515E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.621E-02 predicted gradient component= 0.1246485226E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4202248915E-02 0.6211422596E-02 0.5045475052 after 708 steps, step: 0.0005071911 D,D2,D3,E+,E-,E,RMS= -0.43174E-02 -0.42198E-02 -0.44149E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.450E-02 predicted gradient component= 0.1247235559E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4219798801E-02 0.4503526877E-02 0.4158938955 after 709 steps, step: 0.0007146428 D,D2,D3,E+,E-,E,RMS= -0.43383E-02 -0.42330E-02 -0.44435E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.554E-02 predicted gradient component= 0.1247701675E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4233035940E-02 0.5535227198E-02 0.3127103006 after 710 steps, step: 0.0006897817 D,D2,D3,E+,E-,E,RMS= -0.43474E-02 -0.42610E-02 -0.44338E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.109E-01 predicted gradient component= 0.1249998149E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4260954429E-02 0.1088860246E-01 0.6552167864 after 711 steps, step: 0.0016002533 D,D2,D3,E+,E-,E,RMS= -0.43392E-02 -0.42947E-02 -0.43837E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.790E-02 predicted gradient component= 0.1252089987E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4294731567E-02 0.7904490088E-02 0.7864784538 after 712 steps, step: 0.0020103974 D,D2,D3,E+,E-,E,RMS= -0.43692E-02 -0.43213E-02 -0.44171E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.533E-02 predicted gradient component= 0.1251009962E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4321322478E-02 0.5333821586E-02 0.6153419682 after 713 steps, step: 0.0010524535 D,D2,D3,E+,E-,E,RMS= -0.44847E-02 -0.43477E-02 -0.46218E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.554E-02 predicted gradient component= 0.1249043180E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4347667982E-02 0.5537090953E-02 0.6059686218 after 714 steps, step: 0.0013855992 D,D2,D3,E+,E-,E,RMS= -0.44465E-02 -0.43689E-02 -0.45241E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.100E-01 predicted gradient component= 0.1252544735E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4368941203E-02 0.1001522622E-01 0.4869193882 after 715 steps, step: 0.0009347210 D,D2,D3,E+,E-,E,RMS= -0.44683E-02 -0.43886E-02 -0.45481E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.636E-02 predicted gradient component= 0.1252408310E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4388642597E-02 0.6357120440E-02 0.4489177057 after 716 steps, step: 0.0004599844 D,D2,D3,E+,E-,E,RMS= -0.44902E-02 -0.44044E-02 -0.45759E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.470E-02 predicted gradient component= 0.1250896275E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4404403029E-02 0.4697796453E-02 0.3578335646 after 717 steps, step: 0.0005530626 D,D2,D3,E+,E-,E,RMS= -0.44929E-02 -0.44151E-02 -0.45707E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.547E-02 predicted gradient component= 0.1253829396E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4415124747E-02 0.5466864731E-02 0.2428406578 after 718 steps, step: 0.0003711875 D,D2,D3,E+,E-,E,RMS= -0.45375E-02 -0.44412E-02 -0.46338E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.629E-02 predicted gradient component= 0.1253908977E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4441154108E-02 0.6290055968E-02 0.5860945043 after 719 steps, step: 0.0009458243 D,D2,D3,E+,E-,E,RMS= -0.44993E-02 -0.44252E-02 -0.45733E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.257E-01 predicted gradient component= 0.1255602911E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4425249336E-02 0.2565983105E-01 0.3594096156 after 720 steps, step: 0.0015835487 D,D2,D3,E+,E-,E,RMS= -0.45752E-02 -0.44846E-02 -0.46658E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.779E-02 predicted gradient component= 0.1256103133E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4484643167E-02 0.7785848869E-02 1.324382550 after 721 steps, step: 0.0001696556 D,D2,D3,E+,E-,E,RMS= -0.45629E-02 -0.44995E-02 -0.46264E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.463E-02 predicted gradient component= 0.1254295512E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4499514617E-02 0.4627560132E-02 0.3305122990 after 722 steps, step: 0.0001649181 D,D2,D3,E+,E-,E,RMS= -0.46484E-02 -0.45212E-02 -0.47757E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.543E-02 predicted gradient component= 0.1254545623E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4521152011E-02 0.5427403016E-02 0.4785814368 after 723 steps, step: 0.0006051093 D,D2,D3,E+,E-,E,RMS= -0.46475E-02 -0.45424E-02 -0.47527E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.714E-02 predicted gradient component= 0.1256250926E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4542367412E-02 0.7143137594E-02 0.4670560413 after 724 steps, step: 0.0006730137 D,D2,D3,E+,E-,E,RMS= -0.46539E-02 -0.45621E-02 -0.47456E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.911E-02 predicted gradient component= 0.1256751148E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4562121420E-02 0.9114850660E-02 0.4330004792 after 725 steps, step: 0.0013021983 D,D2,D3,E+,E-,E,RMS= -0.46289E-02 -0.45794E-02 -0.46783E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.460E-02 predicted gradient component= 0.1258922566E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4579400607E-02 0.4599326084E-02 0.3773241993 after 726 steps, step: 0.0001061471 D,D2,D3,E+,E-,E,RMS= -0.46421E-02 -0.45907E-02 -0.46934E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.491E-02 predicted gradient component= 0.1254863946E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4590742021E-02 0.4905193531E-02 0.2470497053 after 727 steps, step: 0.0001365981 D,D2,D3,E+,E-,E,RMS= -0.46939E-02 -0.46068E-02 -0.47810E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.586E-02 predicted gradient component= 0.1256330506E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4606781253E-02 0.5860515756E-02 0.3481656998 after 728 steps, step: 0.0005141217 D,D2,D3,E+,E-,E,RMS= -0.46794E-02 -0.46101E-02 -0.47486E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.140E-01 predicted gradient component= 0.1258092652E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4610063380E-02 0.1401104768E-01 0.7119481648E-01 after 729 steps, step: 0.0013883612 D,D2,D3,E+,E-,E,RMS= -0.47385E-02 -0.46350E-02 -0.48419E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.404E-02 predicted gradient component= 0.1260684712E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4635002598E-02 0.4037654333E-02 0.5380626654 after 730 steps, step: 0.0000977046 D,D2,D3,E+,E-,E,RMS= -0.47439E-02 -0.46429E-02 -0.48450E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.347E-02 predicted gradient component= 0.1259274995E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4642896800E-02 0.3472443966E-02 0.1700275064 after 731 steps, step: 0.0002781114 D,D2,D3,E+,E-,E,RMS= -0.47712E-02 -0.46553E-02 -0.48871E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.443E-02 predicted gradient component= 0.1258740667E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4655297416E-02 0.4431966876E-02 0.2663764535 after 732 steps, step: 0.0007464667 D,D2,D3,E+,E-,E,RMS= -0.47521E-02 -0.46652E-02 -0.48391E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.122E-01 predicted gradient component= 0.1261457783E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4665154991E-02 0.1220403010E-01 0.2113021990 after 733 steps, step: 0.0013048583 D,D2,D3,E+,E-,E,RMS= -0.47794E-02 -0.46847E-02 -0.48741E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.486E-02 predicted gradient component= 0.1261901161E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4684732466E-02 0.4862421826E-02 0.4178995378 after 734 steps, step: 0.0005790461 D,D2,D3,E+,E-,E,RMS= -0.47862E-02 -0.46972E-02 -0.48752E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.378E-02 predicted gradient component= 0.1260264071E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4697229596E-02 0.3775390828E-02 0.2660531925 after 735 steps, step: 0.0004828057 D,D2,D3,E+,E-,E,RMS= -0.48140E-02 -0.47092E-02 -0.49187E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.513E-02 predicted gradient component= 0.1259752480E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4709197216E-02 0.5126429958E-02 0.2541329154 after 736 steps, step: 0.0006257955 D,D2,D3,E+,E-,E,RMS= -0.48121E-02 -0.47236E-02 -0.49007E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.110E-01 predicted gradient component= 0.1263572358E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4723578656E-02 0.1098104139E-01 0.3044606908 after 737 steps, step: 0.0011443641 D,D2,D3,E+,E-,E,RMS= -0.48212E-02 -0.47434E-02 -0.48990E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.603E-02 predicted gradient component= 0.1260752924E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4743449217E-02 0.6029954575E-02 0.4189053142 after 738 steps, step: 0.0007334830 D,D2,D3,E+,E-,E,RMS= -0.48421E-02 -0.47606E-02 -0.49237E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.454E-02 predicted gradient component= 0.1263651939E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4760649199E-02 0.4538507170E-02 0.3612948949 after 739 steps, step: 0.0007000698 D,D2,D3,E+,E-,E,RMS= -0.48249E-02 -0.47756E-02 -0.48742E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.577E-02 predicted gradient component= 0.1261821581E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4775562630E-02 0.5767993417E-02 0.3122863635 after 740 steps, step: 0.0007331474 D,D2,D3,E+,E-,E,RMS= -0.48872E-02 -0.47867E-02 -0.49876E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.139E-01 predicted gradient component= 0.1265084393E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4786726214E-02 0.1385581562E-01 0.2332195893 after 741 steps, step: 0.0014451349 D,D2,D3,E+,E-,E,RMS= -0.48753E-02 -0.48085E-02 -0.49422E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.524E-02 predicted gradient component= 0.1264152161E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4808485210E-02 0.5235384092E-02 0.4525124911 after 742 steps, step: 0.0002861464 D,D2,D3,E+,E-,E,RMS= -0.48958E-02 -0.48177E-02 -0.49739E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.360E-02 predicted gradient component= 0.1262458227E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4817705295E-02 0.3601552511E-02 0.1913791779 after 743 steps, step: 0.0001869538 D,D2,D3,E+,E-,E,RMS= -0.49031E-02 -0.48260E-02 -0.49802E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.424E-02 predicted gradient component= 0.1264390903E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4825959951E-02 0.4242359583E-02 0.1710469292 after 744 steps, step: 0.0003245031 D,D2,D3,E+,E-,E,RMS= -0.49567E-02 -0.48433E-02 -0.50702E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.609E-02 predicted gradient component= 0.1265459559E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4843287510E-02 0.6087898691E-02 0.3577644174 after 745 steps, step: 0.0006471124 D,D2,D3,E+,E-,E,RMS= -0.49313E-02 -0.48593E-02 -0.50033E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.888E-02 predicted gradient component= 0.1265470928E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4859290702E-02 0.8882344104E-02 0.3293318403 after 746 steps, step: 0.0013191399 D,D2,D3,E+,E-,E,RMS= -0.49213E-02 -0.48754E-02 -0.49672E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.482E-02 predicted gradient component= 0.1265186711E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4875359543E-02 0.4823047149E-02 0.3295929415 after 747 steps, step: 0.0003008544 D,D2,D3,E+,E-,E,RMS= -0.49527E-02 -0.48853E-02 -0.50200E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.482E-02 predicted gradient component= 0.1265743776E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4885260585E-02 0.4822478721E-02 0.2026717373 after 748 steps, step: 0.0001419371 D,D2,D3,E+,E-,E,RMS= -0.49467E-02 -0.49042E-02 -0.49893E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.567E-02 predicted gradient component= 0.1268756478E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4904191299E-02 0.5667354951E-02 0.3860109214 after 749 steps, step: 0.0006929588 D,D2,D3,E+,E-,E,RMS= -0.49831E-02 -0.49041E-02 -0.50622E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.140E-01 predicted gradient component= 0.1267244443E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4904086510E-02 0.1404056563E-01 0.2136773364E-02 after 750 steps, step: 0.0013389120 D,D2,D3,E+,E-,E,RMS= -0.49913E-02 -0.49284E-02 -0.50542E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.380E-02 predicted gradient component= 0.1268620053E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4928443203E-02 0.3797552469E-02 0.4942066400 after 751 steps, step: 0.0001240569 D,D2,D3,E+,E-,E,RMS= -0.50195E-02 -0.49348E-02 -0.51042E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.306E-02 predicted gradient component= 0.1265686933E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4934807086E-02 0.3060248339E-02 0.1289590918 after 752 steps, step: 0.0002167286 D,D2,D3,E+,E-,E,RMS= -0.49949E-02 -0.49447E-02 -0.50452E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.420E-02 predicted gradient component= 0.1268028882E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4944658456E-02 0.4198775448E-02 0.1992325750 after 753 steps, step: 0.0006533814 D,D2,D3,E+,E-,E,RMS= -0.50568E-02 -0.49516E-02 -0.51620E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.100E-01 predicted gradient component= 0.1269518179E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4951580085E-02 0.1003309857E-01 0.1397862578 after 754 steps, step: 0.0010154095 D,D2,D3,E+,E-,E,RMS= -0.50386E-02 -0.49652E-02 -0.51120E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.497E-02 predicted gradient component= 0.1269575023E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4965207385E-02 0.4967733907E-02 0.2744558075 after 755 steps, step: 0.0003457027 D,D2,D3,E+,E-,E,RMS= -0.50723E-02 -0.49801E-02 -0.51644E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.448E-02 predicted gradient component= 0.1269938821E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4980120068E-02 0.4476364129E-02 0.2994442568 after 756 steps, step: 0.0006709567 D,D2,D3,E+,E-,E,RMS= -0.50932E-02 -0.49951E-02 -0.51912E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.611E-02 predicted gradient component= 0.1271416750E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.4995143412E-02 0.6106055299E-02 0.3007590107 after 757 steps, step: 0.0009117941 D,D2,D3,E+,E-,E,RMS= -0.50959E-02 -0.50203E-02 -0.51715E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.943E-02 predicted gradient component= 0.1271678229E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5020313482E-02 0.9426195361E-02 0.5013644986 after 758 steps, step: 0.0017989809 D,D2,D3,E+,E-,E,RMS= -0.51195E-02 -0.50377E-02 -0.52014E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.931E-02 predicted gradient component= 0.1273554062E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5037724951E-02 0.9307812376E-02 0.3456216783 after 759 steps, step: 0.0020805819 D,D2,D3,E+,E-,E,RMS= -0.51041E-02 -0.50514E-02 -0.51568E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.380E-02 predicted gradient component= 0.1272826466E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5051409799E-02 0.3801665866E-02 0.2709114602 after 760 steps, step: 0.0001893915 D,D2,D3,E+,E-,E,RMS= -0.51314E-02 -0.50589E-02 -0.52039E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.403E-02 predicted gradient component= 0.1274906936E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5058877517E-02 0.4029777329E-02 0.1476160959 after 761 steps, step: 0.0000959586 D,D2,D3,E+,E-,E,RMS= -0.51227E-02 -0.50686E-02 -0.51769E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.433E-02 predicted gradient component= 0.1272405825E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5068607373E-02 0.4325423953E-02 0.1919631153 after 762 steps, step: 0.0003314930 D,D2,D3,E+,E-,E,RMS= -0.52014E-02 -0.50838E-02 -0.53190E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.886E-02 predicted gradient component= 0.1276055173E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5083758960E-02 0.8859942091E-02 0.2980390463 after 763 steps, step: 0.0012031941 D,D2,D3,E+,E-,E,RMS= -0.51950E-02 -0.51004E-02 -0.52897E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.563E-02 predicted gradient component= 0.1275009254E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5100360291E-02 0.5629144147E-02 0.3254932950 after 764 steps, step: 0.0011116871 D,D2,D3,E+,E-,E,RMS= -0.51837E-02 -0.51117E-02 -0.52556E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.437E-02 predicted gradient component= 0.1275270733E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5111740478E-02 0.4366926635E-02 0.2226284170 after 765 steps, step: 0.0006350954 D,D2,D3,E+,E-,E,RMS= -0.52714E-02 -0.51261E-02 -0.54168E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.461E-02 predicted gradient component= 0.1277453521E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5126077305E-02 0.4607335737E-02 0.2796841793 after 766 steps, step: 0.0012469779 D,D2,D3,E+,E-,E,RMS= -0.51932E-02 -0.51435E-02 -0.52429E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.104E-01 predicted gradient component= 0.1277794581E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5143494391E-02 0.1036905231E-01 0.3386236098 after 767 steps, step: 0.0021022341 D,D2,D3,E+,E-,E,RMS= -0.52705E-02 -0.51595E-02 -0.53815E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.533E-02 predicted gradient component= 0.1279056505E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5159527352E-02 0.5333176412E-02 0.3107447491 after 768 steps, step: 0.0010749093 D,D2,D3,E+,E-,E,RMS= -0.52705E-02 -0.51686E-02 -0.53725E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.399E-02 predicted gradient component= 0.1279465778E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5168568731E-02 0.3989234336E-02 0.1749300318 after 769 steps, step: 0.0006099300 D,D2,D3,E+,E-,E,RMS= -0.52396E-02 -0.51778E-02 -0.53014E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.523E-02 predicted gradient component= 0.1282091944E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5177783521E-02 0.5232741972E-02 0.1779678560 after 770 steps, step: 0.0006609701 D,D2,D3,E+,E-,E,RMS= -0.52796E-02 -0.52018E-02 -0.53574E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.784E-02 predicted gradient component= 0.1280943707E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5201815994E-02 0.7839156274E-02 0.4620015910 after 771 steps, step: 0.0018089965 D,D2,D3,E+,E-,E,RMS= -0.52860E-02 -0.52204E-02 -0.53515E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.134E-01 predicted gradient component= 0.1284877271E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5220425527E-02 0.1335524479E-01 0.3564754118 after 772 steps, step: 0.0034128740 D,D2,D3,E+,E-,E,RMS= -0.53301E-02 -0.52494E-02 -0.54108E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.611E-02 predicted gradient component= 0.1287730811E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5249412924E-02 0.6111104630E-02 0.5522026448 after 773 steps, step: 0.0007734493 D,D2,D3,E+,E-,E,RMS= -0.53778E-02 -0.52685E-02 -0.54872E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.507E-02 predicted gradient component= 0.1287082796E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5268490751E-02 0.5074193602E-02 0.3621118050 after 774 steps, step: 0.0006464370 D,D2,D3,E+,E-,E,RMS= -0.54001E-02 -0.52845E-02 -0.55158E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.582E-02 predicted gradient component= 0.1287480700E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5284491937E-02 0.5817470894E-02 0.3027951652 after 775 steps, step: 0.0011092185 D,D2,D3,E+,E-,E,RMS= -0.53751E-02 -0.52857E-02 -0.54645E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.162E-01 predicted gradient component= 0.1290175078E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5285714718E-02 0.1622942977E-01 0.2313369234E-01 after 776 steps, step: 0.0022719128 D,D2,D3,E+,E-,E,RMS= -0.54170E-02 -0.53120E-02 -0.55219E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.534E-02 predicted gradient component= 0.1288663043E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5312007066E-02 0.5340422469E-02 0.4949607117 after 777 steps, step: 0.0001155592 D,D2,D3,E+,E-,E,RMS= -0.53797E-02 -0.53223E-02 -0.54370E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.403E-02 predicted gradient component= 0.1289811280E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5322321272E-02 0.4034330032E-02 0.1937914886 after 778 steps, step: 0.0003703790 D,D2,D3,E+,E-,E,RMS= -0.54470E-02 -0.53393E-02 -0.55546E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.595E-02 predicted gradient component= 0.1287264695E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5339300190E-02 0.5952609569E-02 0.3179989563 after 779 steps, step: 0.0012437761 D,D2,D3,E+,E-,E,RMS= -0.54715E-02 -0.53651E-02 -0.55779E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.717E-02 predicted gradient component= 0.1293312835E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5365109157E-02 0.7172286351E-02 0.4810520326 after 780 steps, step: 0.0018765642 D,D2,D3,E+,E-,E,RMS= -0.54697E-02 -0.53524E-02 -0.55870E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.246E-01 predicted gradient component= 0.1295995844E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5352410035E-02 0.2457740236E-01 0.2372598966 after 781 steps, step: 0.0047456092 D,D2,D3,E+,E-,E,RMS= -0.54897E-02 -0.54114E-02 -0.55680E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.600E-02 predicted gradient component= 0.1295234142E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5411394481E-02 0.6002878906E-02 1.090004549 after 782 steps, step: 0.0005020034 D,D2,D3,E+,E-,E,RMS= -0.55302E-02 -0.54216E-02 -0.56388E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.473E-02 predicted gradient component= 0.1294824870E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5421558420E-02 0.4727971419E-02 0.1874726538 after 783 steps, step: 0.0000708417 D,D2,D3,E+,E-,E,RMS= -0.55206E-02 -0.54450E-02 -0.55962E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.572E-02 predicted gradient component= 0.1297496510E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5445017706E-02 0.5721486163E-02 0.4308394816 after 784 steps, step: 0.0011140980 D,D2,D3,E+,E-,E,RMS= -0.55425E-02 -0.54732E-02 -0.56117E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.113E-01 predicted gradient component= 0.1296405117E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5473219402E-02 0.1133663446E-01 0.5152670395 after 785 steps, step: 0.0025654505 D,D2,D3,E+,E-,E,RMS= -0.55943E-02 -0.55083E-02 -0.56803E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.744E-02 predicted gradient component= 0.1300622898E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5508316495E-02 0.7441486602E-02 0.6371655215 after 786 steps, step: 0.0031907912 D,D2,D3,E+,E-,E,RMS= -0.56448E-02 -0.55353E-02 -0.57543E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.598E-02 predicted gradient component= 0.1304351827E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5535251444E-02 0.5978188090E-02 0.4866074942 after 787 steps, step: 0.0025085983 D,D2,D3,E+,E-,E,RMS= -0.56289E-02 -0.55551E-02 -0.57026E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.792E-02 predicted gradient component= 0.1304238140E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5555149900E-02 0.7923114227E-02 0.3581983676 after 788 steps, step: 0.0032521468 D,D2,D3,E+,E-,E,RMS= -0.56289E-02 -0.55725E-02 -0.56852E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.539E-02 predicted gradient component= 0.1303953923E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5572525806E-02 0.5386871797E-02 0.3118138342 after 789 steps, step: 0.0003695224 D,D2,D3,E+,E-,E,RMS= -0.56607E-02 -0.55905E-02 -0.57309E-02 -1034.39683734 -1034.39683736 -1034.39683735 0.627E-02 predicted gradient component= 0.1305329533E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5590476230E-02 0.6267087959E-02 0.3210893526 after 790 steps, step: 0.0003911300 D,D2,D3,E+,E-,E,RMS= -0.56752E-02 -0.56193E-02 -0.57312E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.806E-02 predicted gradient component= 0.1307114417E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5619286797E-02 0.8058546176E-02 0.5127085950 after 791 steps, step: 0.0017126369 D,D2,D3,E+,E-,E,RMS= -0.56798E-02 -0.56308E-02 -0.57288E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.194E-01 predicted gradient component= 0.1309797426E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5630759359E-02 0.1935162495E-01 0.2037480437 after 792 steps, step: 0.0050434224 D,D2,D3,E+,E-,E,RMS= -0.57953E-02 -0.56776E-02 -0.59130E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.731E-02 predicted gradient component= 0.1311684628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5677577326E-02 0.7313838127E-02 0.8246117065 after 793 steps, step: 0.0004653384 D,D2,D3,E+,E-,E,RMS= -0.58039E-02 -0.57055E-02 -0.59023E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.615E-02 predicted gradient component= 0.1312650966E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5705542314E-02 0.6150926334E-02 0.4901372523 after 794 steps, step: 0.0018831965 D,D2,D3,E+,E-,E,RMS= -0.58026E-02 -0.57373E-02 -0.58678E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.761E-02 predicted gradient component= 0.1316880116E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5737343356E-02 0.7606127429E-02 0.5542816516 after 795 steps, step: 0.0038526061 D,D2,D3,E+,E-,E,RMS= -0.58199E-02 -0.57752E-02 -0.58645E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.156E-01 predicted gradient component= 0.1320097454E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5775239161E-02 0.1562500388E-01 0.6561772462 after 796 steps, step: 0.0057933167 D,D2,D3,E+,E-,E,RMS= -0.58776E-02 -0.58212E-02 -0.59340E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.701E-02 predicted gradient component= 0.1325133780E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5821195433E-02 0.7008913471E-02 0.7894645135 after 797 steps, step: 0.0051900133 D,D2,D3,E+,E-,E,RMS= -0.58899E-02 -0.58492E-02 -0.59306E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.615E-02 predicted gradient component= 0.1325270205E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5849182317E-02 0.6148218550E-02 0.4784751449 after 798 steps, step: 0.0017653333 D,D2,D3,E+,E-,E,RMS= -0.59968E-02 -0.58903E-02 -0.61032E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.841E-02 predicted gradient component= 0.1329635779E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5890347931E-02 0.8414109220E-02 0.6988655832 after 799 steps, step: 0.0035981930 D,D2,D3,E+,E-,E,RMS= -0.59863E-02 -0.58933E-02 -0.60793E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.246E-01 predicted gradient component= 0.1333376076E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5893313905E-02 0.2455887834E-01 0.5032777064E-01 after 800 steps, step: 0.0048336121 D,D2,D3,E+,E-,E,RMS= -0.60254E-02 -0.59512E-02 -0.60996E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.832E-02 predicted gradient component= 0.1334001354E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5951162874E-02 0.8315025297E-02 0.9720616026 after 801 steps, step: 0.0001553757 D,D2,D3,E+,E-,E,RMS= -0.60754E-02 -0.59716E-02 -0.61793E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.533E-02 predicted gradient component= 0.1330863597E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5971571810E-02 0.5333902931E-02 0.3417682482 after 802 steps, step: 0.0004493129 D,D2,D3,E+,E-,E,RMS= -0.61000E-02 -0.59941E-02 -0.62059E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.675E-02 predicted gradient component= 0.1336093192E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.5994085589E-02 0.6748228323E-02 0.3755998846 after 803 steps, step: 0.0013977675 D,D2,D3,E+,E-,E,RMS= -0.61482E-02 -0.60322E-02 -0.62642E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.785E-02 predicted gradient component= 0.1337048161E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6032186980E-02 0.7851305998E-02 0.6316347783 after 804 steps, step: 0.0019908818 D,D2,D3,E+,E-,E,RMS= -0.62055E-02 -0.60706E-02 -0.63404E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.207E-01 predicted gradient component= 0.1342380074E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6070596011E-02 0.2072968805E-01 0.6327061089 after 805 steps, step: 0.0050126865 D,D2,D3,E+,E-,E,RMS= -0.62037E-02 -0.61305E-02 -0.62768E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.822E-02 predicted gradient component= 0.1341413736E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6130495939E-02 0.8218631490E-02 0.9770812702 after 806 steps, step: 0.0022588881 D,D2,D3,E+,E-,E,RMS= -0.62719E-02 -0.61560E-02 -0.63878E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.663E-02 predicted gradient component= 0.1342129963E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6155971710E-02 0.6630891491E-02 0.4138383365 after 807 steps, step: 0.0001801857 D,D2,D3,E+,E-,E,RMS= -0.62482E-02 -0.61971E-02 -0.62994E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.980E-02 predicted gradient component= 0.1344199063E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6197068174E-02 0.9799601884E-02 0.6631597851 after 808 steps, step: 0.0021631463 D,D2,D3,E+,E-,E,RMS= -0.62910E-02 -0.62016E-02 -0.63803E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.180E-01 predicted gradient component= 0.1347984835E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6201632819E-02 0.1801973741E-01 0.7360392446E-01 after 809 steps, step: 0.0028025867 D,D2,D3,E+,E-,E,RMS= -0.62923E-02 -0.62360E-02 -0.63487E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.614E-02 predicted gradient component= 0.1345347300E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6235984490E-02 0.6142018956E-02 0.5508620252 after 810 steps, step: 0.0003660479 D,D2,D3,E+,E-,E,RMS= -0.63810E-02 -0.62518E-02 -0.65102E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.444E-02 predicted gradient component= 0.1345688361E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6251804274E-02 0.4437903526E-02 0.2530435069 after 811 steps, step: 0.0008624107 D,D2,D3,E+,E-,E,RMS= -0.63746E-02 -0.62750E-02 -0.64743E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.638E-02 predicted gradient component= 0.1348246315E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6274993524E-02 0.6380662150E-02 0.3695501736 after 812 steps, step: 0.0023176045 D,D2,D3,E+,E-,E,RMS= -0.63710E-02 -0.63078E-02 -0.64342E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.879E-02 predicted gradient component= 0.1351236278E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6307783492E-02 0.8792148411E-02 0.5198334458 after 813 steps, step: 0.0029273326 D,D2,D3,E+,E-,E,RMS= -0.64178E-02 -0.63412E-02 -0.64945E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.135E-01 predicted gradient component= 0.1357307156E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6341163710E-02 0.1348967371E-01 0.5264052457 after 814 steps, step: 0.0072794774 D,D2,D3,E+,E-,E,RMS= -0.64920E-02 -0.63787E-02 -0.66052E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.550E-02 predicted gradient component= 0.1356534085E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6378697751E-02 0.5498473885E-02 0.5884279452 after 815 steps, step: 0.0001839724 D,D2,D3,E+,E-,E,RMS= -0.64274E-02 -0.63949E-02 -0.64599E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.568E-02 predicted gradient component= 0.1355874701E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6394894983E-02 0.5676676327E-02 0.2532837908 after 816 steps, step: 0.0003888914 D,D2,D3,E+,E-,E,RMS= -0.65011E-02 -0.64208E-02 -0.65813E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.718E-02 predicted gradient component= 0.1355886070E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6420811289E-02 0.7179163197E-02 0.4036297664 after 817 steps, step: 0.0010215747 D,D2,D3,E+,E-,E,RMS= -0.65356E-02 -0.64318E-02 -0.66395E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.167E-01 predicted gradient component= 0.1358796453E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6431757664E-02 0.1668789576E-01 0.1701925953 after 818 steps, step: 0.0030785550 D,D2,D3,E+,E-,E,RMS= -0.65047E-02 -0.64674E-02 -0.65420E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.545E-02 predicted gradient component= 0.1359671842E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6467437734E-02 0.5453242017E-02 0.5516878847 after 819 steps, step: 0.0005717416 D,D2,D3,E+,E-,E,RMS= -0.65629E-02 -0.64803E-02 -0.66455E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.515E-02 predicted gradient component= 0.1360206170E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6480344996E-02 0.5150641407E-02 0.1991755385 after 820 steps, step: 0.0009949645 D,D2,D3,E+,E-,E,RMS= -0.66016E-02 -0.65029E-02 -0.67003E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.626E-02 predicted gradient component= 0.1361445356E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6502852314E-02 0.6257340688E-02 0.3461145405 after 821 steps, step: 0.0023157362 D,D2,D3,E+,E-,E,RMS= -0.66429E-02 -0.65355E-02 -0.67504E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.140E-01 predicted gradient component= 0.1364890068E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6535457485E-02 0.1396708849E-01 0.4988965437 after 822 steps, step: 0.0045088437 D,D2,D3,E+,E-,E,RMS= -0.66375E-02 -0.65736E-02 -0.67013E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.701E-02 predicted gradient component= 0.1368482572E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6573646702E-02 0.7006609378E-02 0.5809441633 after 823 steps, step: 0.0040105279 D,D2,D3,E+,E-,E,RMS= -0.66848E-02 -0.65959E-02 -0.67737E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.574E-02 predicted gradient component= 0.1367936875E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6595914088E-02 0.5736371535E-02 0.3375936264 after 824 steps, step: 0.0008725880 D,D2,D3,E+,E-,E,RMS= -0.67330E-02 -0.66288E-02 -0.68372E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.928E-02 predicted gradient component= 0.1369551228E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6628818192E-02 0.9276788951E-02 0.4963796455 after 825 steps, step: 0.0026126886 D,D2,D3,E+,E-,E,RMS= -0.67680E-02 -0.66508E-02 -0.68852E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.131E-01 predicted gradient component= 0.1372359293E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6650809815E-02 0.1307581517E-01 0.3306608321 after 826 steps, step: 0.0027503082 D,D2,D3,E+,E-,E,RMS= -0.67548E-02 -0.66765E-02 -0.68331E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.735E-02 predicted gradient component= 0.1372825409E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6676528270E-02 0.7347987496E-02 0.3852070159 after 827 steps, step: 0.0004121720 D,D2,D3,E+,E-,E,RMS= -0.67876E-02 -0.67137E-02 -0.68614E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.621E-02 predicted gradient component= 0.1376440650E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6713707976E-02 0.6205401255E-02 0.5537879439 after 828 steps, step: 0.0022748448 D,D2,D3,E+,E-,E,RMS= -0.67976E-02 -0.67402E-02 -0.68550E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.721E-02 predicted gradient component= 0.1376474756E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6740154137E-02 0.7209168795E-02 0.3923673089 after 829 steps, step: 0.0023570089 D,D2,D3,E+,E-,E,RMS= -0.68576E-02 -0.67431E-02 -0.69720E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.290E-01 predicted gradient component= 0.1381397396E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6743148398E-02 0.2897598915E-01 0.4440448771E-01 after 830 steps, step: 0.0082777040 D,D2,D3,E+,E-,E,RMS= -0.69158E-02 -0.68256E-02 -0.70060E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.680E-02 predicted gradient component= 0.1382261416E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6825609227E-02 0.6798405917E-02 1.208109439 after 831 steps, step: 0.0011641910 D,D2,D3,E+,E-,E,RMS= -0.69135E-02 -0.68422E-02 -0.69849E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.509E-02 predicted gradient component= 0.1383273229E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6842168367E-02 0.5085135979E-02 0.2420159698 after 832 steps, step: 0.0002056675 D,D2,D3,E+,E-,E,RMS= -0.69235E-02 -0.68676E-02 -0.69794E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.572E-02 predicted gradient component= 0.1386229087E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6867641505E-02 0.5722110255E-02 0.3709153689 after 833 steps, step: 0.0019012723 D,D2,D3,E+,E-,E,RMS= -0.69545E-02 -0.68864E-02 -0.70225E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.166E-01 predicted gradient component= 0.1386297299E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6886446341E-02 0.1660236427E-01 0.2730702426 after 834 steps, step: 0.0035035775 D,D2,D3,E+,E-,E,RMS= -0.70031E-02 -0.69225E-02 -0.70837E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.850E-02 predicted gradient component= 0.1389673798E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6922543783E-02 0.8502275923E-02 0.5214476536 after 835 steps, step: 0.0018317512 D,D2,D3,E+,E-,E,RMS= -0.71127E-02 -0.69627E-02 -0.72627E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.660E-02 predicted gradient component= 0.1388980309E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6962699690E-02 0.6604885667E-02 0.5767289909 after 836 steps, step: 0.0036469586 D,D2,D3,E+,E-,E,RMS= -0.70777E-02 -0.69936E-02 -0.71618E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.800E-02 predicted gradient component= 0.1393448201E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.6993592561E-02 0.8003822053E-02 0.4417310651 after 837 steps, step: 0.0035690984 D,D2,D3,E+,E-,E,RMS= -0.71459E-02 -0.70395E-02 -0.72523E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.188E-01 predicted gradient component= 0.1400042038E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7039477977E-02 0.1877060996E-01 0.6518298123 after 838 steps, step: 0.0076190859 D,D2,D3,E+,E-,E,RMS= -0.72118E-02 -0.70875E-02 -0.73362E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.780E-02 predicted gradient component= 0.1402099770E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7087474199E-02 0.7804909022E-02 0.6771978265 after 839 steps, step: 0.0051514985 D,D2,D3,E+,E-,E,RMS= -0.71709E-02 -0.71060E-02 -0.72359E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.567E-02 predicted gradient component= 0.1402236194E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7105961856E-02 0.5669133306E-02 0.2601710793 after 840 steps, step: 0.0003615757 D,D2,D3,E+,E-,E,RMS= -0.71968E-02 -0.71364E-02 -0.72572E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.657E-02 predicted gradient component= 0.1400451310E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7136418983E-02 0.6568693295E-02 0.4267844533 after 841 steps, step: 0.0004185262 D,D2,D3,E+,E-,E,RMS= -0.72805E-02 -0.71804E-02 -0.73807E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.153E-01 predicted gradient component= 0.1405339844E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7180358388E-02 0.1525852998E-01 0.6119388827 after 842 steps, step: 0.0034680948 D,D2,D3,E+,E-,E,RMS= -0.73246E-02 -0.72219E-02 -0.74273E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.982E-02 predicted gradient component= 0.1407465788E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7221931912E-02 0.9821700251E-02 0.5756565485 after 843 steps, step: 0.0032229393 D,D2,D3,E+,E-,E,RMS= -0.73642E-02 -0.72491E-02 -0.74793E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.613E-02 predicted gradient component= 0.1408500339E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7249050738E-02 0.6125642762E-02 0.3741017492 after 844 steps, step: 0.0030205254 D,D2,D3,E+,E-,E,RMS= -0.73414E-02 -0.72672E-02 -0.74157E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.645E-02 predicted gradient component= 0.1409375727E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7267202867E-02 0.6449132554E-02 0.2497815160 after 845 steps, step: 0.0021643883 D,D2,D3,E+,E-,E,RMS= -0.73874E-02 -0.73040E-02 -0.74707E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.814E-02 predicted gradient component= 0.1412786332E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7303997747E-02 0.8135002834E-02 0.5037635724 after 846 steps, step: 0.0042940574 D,D2,D3,E+,E-,E,RMS= -0.74206E-02 -0.73029E-02 -0.75382E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.206E-01 predicted gradient component= 0.1420073659E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7302906536E-02 0.2058936009E-01 0.1494214003E-01 after 847 steps, step: 0.0075438395 D,D2,D3,E+,E-,E,RMS= -0.74824E-02 -0.73524E-02 -0.76124E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.627E-02 predicted gradient component= 0.1418050033E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7352382594E-02 0.6265503090E-02 0.6729255064 after 848 steps, step: 0.0019224778 D,D2,D3,E+,E-,E,RMS= -0.74524E-02 -0.73689E-02 -0.75359E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.545E-02 predicted gradient component= 0.1416140094E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7368939442E-02 0.5446986361E-02 0.2246842638 after 849 steps, step: 0.0003352854 D,D2,D3,E+,E-,E,RMS= -0.74965E-02 -0.74022E-02 -0.75908E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.745E-02 predicted gradient component= 0.1415901352E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7402244000E-02 0.7450189957E-02 0.4499251687 after 850 steps, step: 0.0015528721 D,D2,D3,E+,E-,E,RMS= -0.75297E-02 -0.74303E-02 -0.76291E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.186E-01 predicted gradient component= 0.1420266926E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7430318796E-02 0.1860160867E-01 0.3778410614 after 851 steps, step: 0.0042410731 D,D2,D3,E+,E-,E,RMS= -0.75788E-02 -0.74738E-02 -0.76838E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.781E-02 predicted gradient component= 0.1422301921E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7473843883E-02 0.7808705410E-02 0.5823654788 after 852 steps, step: 0.0025323926 D,D2,D3,E+,E-,E,RMS= -0.75370E-02 -0.74974E-02 -0.75766E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.570E-02 predicted gradient component= 0.1422938567E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7497382493E-02 0.5697094969E-02 0.3139577064 after 853 steps, step: 0.0024658257 D,D2,D3,E+,E-,E,RMS= -0.75943E-02 -0.75188E-02 -0.76697E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.663E-02 predicted gradient component= 0.1423541107E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7518819354E-02 0.6629185691E-02 0.2851094035 after 854 steps, step: 0.0029749857 D,D2,D3,E+,E-,E,RMS= -0.76443E-02 -0.75502E-02 -0.77384E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.151E-01 predicted gradient component= 0.1426792551E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7550180455E-02 0.1505616440E-01 0.4153689016 after 855 steps, step: 0.0052814629 D,D2,D3,E+,E-,E,RMS= -0.76816E-02 -0.75886E-02 -0.77745E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.796E-02 predicted gradient component= 0.1434443675E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7588634884E-02 0.7958101624E-02 0.5067371009 after 856 steps, step: 0.0044136921 D,D2,D3,E+,E-,E,RMS= -0.76925E-02 -0.76161E-02 -0.77689E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.532E-02 predicted gradient component= 0.1434705155E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7616072863E-02 0.5319786367E-02 0.3602641330 after 857 steps, step: 0.0026766905 D,D2,D3,E+,E-,E,RMS= -0.76971E-02 -0.76375E-02 -0.77566E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.680E-02 predicted gradient component= 0.1436035291E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7637513409E-02 0.6804810525E-02 0.2807267957 after 858 steps, step: 0.0023741727 D,D2,D3,E+,E-,E,RMS= -0.77484E-02 -0.76565E-02 -0.78403E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.126E-01 predicted gradient component= 0.1436046659E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7656546176E-02 0.1261809730E-01 0.2485816269 after 859 steps, step: 0.0027927308 D,D2,D3,E+,E-,E,RMS= -0.77903E-02 -0.76789E-02 -0.79016E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.630E-02 predicted gradient component= 0.1438206709E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7678944003E-02 0.6303252438E-02 0.2916784737 after 860 steps, step: 0.0008653185 D,D2,D3,E+,E-,E,RMS= -0.77866E-02 -0.76996E-02 -0.78736E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.552E-02 predicted gradient component= 0.1441571840E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7699628609E-02 0.5518051695E-02 0.2686442034 after 861 steps, step: 0.0010990701 D,D2,D3,E+,E-,E,RMS= -0.77971E-02 -0.77162E-02 -0.78780E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.668E-02 predicted gradient component= 0.1439889274E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7716210741E-02 0.6675087832E-02 0.2148999369 after 862 steps, step: 0.0011021249 D,D2,D3,E+,E-,E,RMS= -0.78135E-02 -0.77471E-02 -0.78799E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.173E-01 predicted gradient component= 0.1441560471E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7747071333E-02 0.1725930793E-01 0.3983517177 after 863 steps, step: 0.0039115677 D,D2,D3,E+,E-,E,RMS= -0.78694E-02 -0.77884E-02 -0.79504E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.845E-02 predicted gradient component= 0.1443481779E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7788388204E-02 0.8450130721E-02 0.5304932154 after 864 steps, step: 0.0022495194 D,D2,D3,E+,E-,E,RMS= -0.78935E-02 -0.78085E-02 -0.79785E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.595E-02 predicted gradient component= 0.1443152087E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7808461646E-02 0.5951398964E-02 0.2570729406 after 865 steps, step: 0.0006366539 D,D2,D3,E+,E-,E,RMS= -0.79108E-02 -0.78326E-02 -0.79890E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.597E-02 predicted gradient component= 0.1445266662E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7832566747E-02 0.5973760410E-02 0.3077548164 after 866 steps, step: 0.0014674932 D,D2,D3,E+,E-,E,RMS= -0.79344E-02 -0.78541E-02 -0.80147E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.146E-01 predicted gradient component= 0.1447506293E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7854135977E-02 0.1462892214E-01 0.2746225657 after 867 steps, step: 0.0027159296 D,D2,D3,E+,E-,E,RMS= -0.79954E-02 -0.78808E-02 -0.81099E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.803E-02 predicted gradient component= 0.1447460818E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7880832926E-02 0.8028124484E-02 0.3387579599 after 868 steps, step: 0.0014222314 D,D2,D3,E+,E-,E,RMS= -0.79599E-02 -0.79061E-02 -0.80137E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.523E-02 predicted gradient component= 0.1449870979E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7906078932E-02 0.5229005975E-02 0.3193239875 after 869 steps, step: 0.0024992253 D,D2,D3,E+,E-,E,RMS= -0.79795E-02 -0.79213E-02 -0.80376E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.634E-02 predicted gradient component= 0.1450075615E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7921310411E-02 0.6340277988E-02 0.1922848397 after 870 steps, step: 0.0016042256 D,D2,D3,E+,E-,E,RMS= -0.80445E-02 -0.79689E-02 -0.81201E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.127E-01 predicted gradient component= 0.1452474407E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.7968857124E-02 0.1268273419E-01 0.5966566069 after 871 steps, step: 0.0055013054 D,D2,D3,E+,E-,E,RMS= -0.80818E-02 -0.80098E-02 -0.81537E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.142E-01 predicted gradient component= 0.1460352905E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8009843664E-02 0.1420850806E-01 0.5117021260 after 872 steps, step: 0.0070567703 D,D2,D3,E+,E-,E,RMS= -0.81327E-02 -0.80495E-02 -0.82159E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.715E-02 predicted gradient component= 0.1459341092E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8049489137E-02 0.7151893932E-02 0.4925216085 after 873 steps, step: 0.0008078227 D,D2,D3,E+,E-,E,RMS= -0.81818E-02 -0.80920E-02 -0.82716E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.762E-02 predicted gradient component= 0.1462683485E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8092011991E-02 0.7620878177E-02 0.5254917303 after 874 steps, step: 0.0013021599 D,D2,D3,E+,E-,E,RMS= -0.81964E-02 -0.81260E-02 -0.82667E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.776E-02 predicted gradient component= 0.1462888122E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8126006462E-02 0.7760496766E-02 0.4183416636 after 875 steps, step: 0.0018122174 D,D2,D3,E+,E-,E,RMS= -0.81855E-02 -0.81223E-02 -0.82486E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.280E-01 predicted gradient component= 0.1466173671E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8122320984E-02 0.2804009394E-01 0.4537468888E-01 after 876 steps, step: 0.0058462912 D,D2,D3,E+,E-,E,RMS= -0.83073E-02 -0.82038E-02 -0.84108E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.699E-02 predicted gradient component= 0.1466128197E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8203848585E-02 0.6990359732E-02 0.9937726154 after 877 steps, step: 0.0001805354 D,D2,D3,E+,E-,E,RMS= -0.83382E-02 -0.82186E-02 -0.84579E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.598E-02 predicted gradient component= 0.1464968591E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8218591342E-02 0.5975974223E-02 0.1793830190 after 878 steps, step: 0.0001627059 D,D2,D3,E+,E-,E,RMS= -0.83637E-02 -0.82558E-02 -0.84717E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.821E-02 predicted gradient component= 0.1467378752E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8255755648E-02 0.8212887803E-02 0.4501623751 after 879 steps, step: 0.0019614081 D,D2,D3,E+,E-,E,RMS= -0.83546E-02 -0.82951E-02 -0.84141E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.199E-01 predicted gradient component= 0.1470311872E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8295090171E-02 0.1987016938E-01 0.4741904233 after 880 steps, step: 0.0045362236 D,D2,D3,E+,E-,E,RMS= -0.84456E-02 -0.83531E-02 -0.85380E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.111E-01 predicted gradient component= 0.1469982180E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8353119746E-02 0.1106243435E-01 0.6947054159 after 881 steps, step: 0.0026969463 D,D2,D3,E+,E-,E,RMS= -0.85279E-02 -0.84207E-02 -0.86350E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.845E-02 predicted gradient component= 0.1472221811E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8420711577E-02 0.8454364255E-02 0.8026854986 after 882 steps, step: 0.0052459679 D,D2,D3,E+,E-,E,RMS= -0.85247E-02 -0.84632E-02 -0.85862E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.902E-02 predicted gradient component= 0.1477883416E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8463214398E-02 0.9020832216E-02 0.5022065975 after 883 steps, step: 0.0040774600 D,D2,D3,E+,E-,E,RMS= -0.85461E-02 -0.84305E-02 -0.86616E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.365E-01 predicted gradient component= 0.1481930667E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8430510652E-02 0.3647400894E-01 0.3879212864 after 884 steps, step: 0.0090813491 D,D2,D3,E+,E-,E,RMS= -0.86279E-02 -0.85519E-02 -0.87040E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.899E-02 predicted gradient component= 0.1483363121E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8551858873E-02 0.8992491648E-02 1.418968936 after 885 steps, step: 0.0005994153 D,D2,D3,E+,E-,E,RMS= -0.86466E-02 -0.85759E-02 -0.87172E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.596E-02 predicted gradient component= 0.1482544576E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8575914522E-02 0.5961601437E-02 0.2805024314 after 886 steps, step: 0.0001478221 D,D2,D3,E+,E-,E,RMS= -0.86866E-02 -0.86198E-02 -0.87534E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.813E-02 predicted gradient component= 0.1481214440E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8619768723E-02 0.8129729814E-02 0.5087630814 after 887 steps, step: 0.0019082382 D,D2,D3,E+,E-,E,RMS= -0.87803E-02 -0.86724E-02 -0.88881E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.110E-01 predicted gradient component= 0.1484124823E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8672440970E-02 0.1104162562E-01 0.6073520387 after 888 steps, step: 0.0027376932 D,D2,D3,E+,E-,E,RMS= -0.87853E-02 -0.87257E-02 -0.88449E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.184E-01 predicted gradient component= 0.1490343493E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8725658795E-02 0.1843746556E-01 0.6099003722 after 889 steps, step: 0.0069831371 D,D2,D3,E+,E-,E,RMS= -0.88803E-02 -0.87866E-02 -0.89740E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.824E-02 predicted gradient component= 0.1493401669E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8786613226E-02 0.8244940109E-02 0.6937192893 after 890 steps, step: 0.0008339436 D,D2,D3,E+,E-,E,RMS= -0.89367E-02 -0.88181E-02 -0.90553E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.920E-02 predicted gradient component= 0.1489252099E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8818127300E-02 0.9197371741E-02 0.3573782984 after 891 steps, step: 0.0004091974 D,D2,D3,E+,E-,E,RMS= -0.89294E-02 -0.88848E-02 -0.89741E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.113E-01 predicted gradient component= 0.1492333013E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8884768219E-02 0.1128450433E-01 0.7500580505 after 892 steps, step: 0.0027097789 D,D2,D3,E+,E-,E,RMS= -0.89458E-02 -0.88744E-02 -0.90172E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.373E-01 predicted gradient component= 0.1496039204E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.8874392804E-02 0.3730765209E-01 0.1169140819 after 893 steps, step: 0.0079664106 D,D2,D3,E+,E-,E,RMS= -0.90358E-02 -0.90172E-02 -0.90545E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.106E-01 predicted gradient component= 0.1495720880E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9017200426E-02 0.1062072077E-01 1.583724608 after 894 steps, step: 0.0003258815 D,D2,D3,E+,E-,E,RMS= -0.91577E-02 -0.90583E-02 -0.92571E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.697E-02 predicted gradient component= 0.1499756763E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9058298667E-02 0.6969733379E-02 0.4537081649 after 895 steps, step: 0.0018212258 D,D2,D3,E+,E-,E,RMS= -0.92068E-02 -0.91069E-02 -0.93067E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.869E-02 predicted gradient component= 0.1500177405E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9106892852E-02 0.8689944005E-02 0.5335978626 after 896 steps, step: 0.0043251180 D,D2,D3,E+,E-,E,RMS= -0.92477E-02 -0.91595E-02 -0.93360E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.148E-01 predicted gradient component= 0.1501746283E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9159465375E-02 0.1477919967E-01 0.5739693370 after 897 steps, step: 0.0046896491 D,D2,D3,E+,E-,E,RMS= -0.93250E-02 -0.92295E-02 -0.94206E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.970E-02 predicted gradient component= 0.1506077751E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9229466563E-02 0.9704411422E-02 0.7584532322 after 898 steps, step: 0.0063500744 D,D2,D3,E+,E-,E,RMS= -0.93578E-02 -0.93002E-02 -0.94154E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.852E-02 predicted gradient component= 0.1509840786E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9300202236E-02 0.8520166790E-02 0.7605820996 after 899 steps, step: 0.0047834043 D,D2,D3,E+,E-,E,RMS= -0.94478E-02 -0.93906E-02 -0.95051E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.197E-01 predicted gradient component= 0.1514547421E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9390585538E-02 0.1974504160E-01 0.9624884592 after 900 steps, step: 0.0111554943 D,D2,D3,E+,E-,E,RMS= -0.95538E-02 -0.94561E-02 -0.96515E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.113E-01 predicted gradient component= 0.1520334081E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9456118914E-02 0.1131111013E-01 0.6930261457 after 901 steps, step: 0.0059418159 D,D2,D3,E+,E-,E,RMS= -0.95451E-02 -0.94883E-02 -0.96020E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.636E-02 predicted gradient component= 0.1518799309E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9488261970E-02 0.6358634775E-02 0.3387665311 after 902 steps, step: 0.0022857075 D,D2,D3,E+,E-,E,RMS= -0.96252E-02 -0.95217E-02 -0.97287E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.590E-02 predicted gradient component= 0.1517003057E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9521667498E-02 0.5904992214E-02 0.3508369476 after 903 steps, step: 0.0009092461 D,D2,D3,E+,E-,E,RMS= -0.96447E-02 -0.95550E-02 -0.97345E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.128E-01 predicted gradient component= 0.1518742465E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9555022213E-02 0.1278856862E-01 0.3490804575 after 904 steps, step: 0.0017764765 D,D2,D3,E+,E-,E,RMS= -0.97280E-02 -0.95961E-02 -0.98598E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.748E-02 predicted gradient component= 0.1519072157E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9596124309E-02 0.7477164698E-02 0.4283197545 after 905 steps, step: 0.0025609027 D,D2,D3,E+,E-,E,RMS= -0.97180E-02 -0.96311E-02 -0.98048E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.630E-02 predicted gradient component= 0.1521823378E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9631125484E-02 0.6302368781E-02 0.3634172794 after 906 steps, step: 0.0039050496 D,D2,D3,E+,E-,E,RMS= -0.97325E-02 -0.96665E-02 -0.97985E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.121E-01 predicted gradient component= 0.1525120297E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9666527851E-02 0.1209877171E-01 0.3662366496 after 907 steps, step: 0.0067560786 D,D2,D3,E+,E-,E,RMS= -0.97980E-02 -0.97002E-02 -0.98957E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.813E-02 predicted gradient component= 0.1528144367E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9700224156E-02 0.8131093040E-02 0.3473765596 after 908 steps, step: 0.0049502237 D,D2,D3,E+,E-,E,RMS= -0.98089E-02 -0.97255E-02 -0.98923E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.648E-02 predicted gradient component= 0.1527166660E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9725531373E-02 0.6476754819E-02 0.2602142278 after 909 steps, step: 0.0002980667 D,D2,D3,E+,E-,E,RMS= -0.97907E-02 -0.97797E-02 -0.98018E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.122E-01 predicted gradient component= 0.1527894256E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9779654744E-02 0.1216861029E-01 0.5534282448 after 910 steps, step: 0.0028368821 D,D2,D3,E+,E-,E,RMS= -0.98862E-02 -0.98203E-02 -0.99521E-02 -1034.39683734 -1034.39683737 -1034.39683735 0.136E-01 predicted gradient component= 0.1532134775E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9820284830E-02 0.1363432815E-01 0.4137363274 after 911 steps, step: 0.0032674429 D,D2,D3,E+,E-,E,RMS= -0.99462E-02 -0.98559E-02 -0.10037E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.106E-01 predicted gradient component= 0.1530895588E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9855856467E-02 0.1060901967E-01 0.3609187801 after 912 steps, step: 0.0014544746 D,D2,D3,E+,E-,E,RMS= -0.10040E-01 -0.99650E-02 -0.10116E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.106E-01 predicted gradient component= 0.1538069228E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9964950638E-02 0.1060578601E-01 1.094778840 after 913 steps, step: 0.0111023209 D,D2,D3,E+,E-,E,RMS= -0.10092E-01 -0.99752E-02 -0.10208E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.217E-01 predicted gradient component= 0.1539604000E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.9975165414E-02 0.2166576849E-01 0.1024020747 after 914 steps, step: 0.0065107116 D,D2,D3,E+,E-,E,RMS= -0.10103E-01 -0.10017E-01 -0.10189E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.895E-02 predicted gradient component= 0.1539001460E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1001693019E-01 0.8947087958E-02 0.4169418171 after 915 steps, step: 0.0010805715 D,D2,D3,E+,E-,E,RMS= -0.10090E-01 -0.10041E-01 -0.10139E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.544E-02 predicted gradient component= 0.1540172434E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1004115314E-01 0.5442346138E-02 0.2412368208 after 916 steps, step: 0.0013445677 D,D2,D3,E+,E-,E,RMS= -0.10112E-01 -0.10069E-01 -0.10155E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.740E-02 predicted gradient component= 0.1542457539E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1006905251E-01 0.7398717945E-02 0.2770803464 after 917 steps, step: 0.0039715473 D,D2,D3,E+,E-,E,RMS= -0.10177E-01 -0.10101E-01 -0.10253E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.865E-02 predicted gradient component= 0.1543708095E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1010092599E-01 0.8646513170E-02 0.3155501048 after 918 steps, step: 0.0039892268 D,D2,D3,E+,E-,E,RMS= -0.10202E-01 -0.10110E-01 -0.10293E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.270E-01 predicted gradient component= 0.1553132734E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1011019853E-01 0.2695338924E-01 0.9171466192E-01 after 919 steps, step: 0.0142121482 D,D2,D3,E+,E-,E,RMS= -0.10285E-01 -0.10203E-01 -0.10367E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.746E-02 predicted gradient component= 0.1550665729E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1020254543E-01 0.7459064871E-02 0.9051359036 after 920 steps, step: 0.0012497915 D,D2,D3,E+,E-,E,RMS= -0.10348E-01 -0.10235E-01 -0.10461E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.695E-02 predicted gradient component= 0.1549619810E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1023455556E-01 0.6950584002E-02 0.3127652355 after 921 steps, step: 0.0002948346 D,D2,D3,E+,E-,E,RMS= -0.10379E-01 -0.10283E-01 -0.10475E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.880E-02 predicted gradient component= 0.1553155471E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1028321495E-01 0.8801548737E-02 0.4731923949 after 922 steps, step: 0.0023821843 D,D2,D3,E+,E-,E,RMS= -0.10405E-01 -0.10300E-01 -0.10510E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.271E-01 predicted gradient component= 0.1553905804E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1029959654E-01 0.2713497332E-01 0.1590507415 after 923 steps, step: 0.0065784688 D,D2,D3,E+,E-,E,RMS= -0.10430E-01 -0.10373E-01 -0.10486E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.896E-02 predicted gradient component= 0.1554485607E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1037294933E-01 0.8963188093E-02 0.7071546861 after 924 steps, step: 0.0017143752 D,D2,D3,E+,E-,E,RMS= -0.10530E-01 -0.10401E-01 -0.10659E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.528E-02 predicted gradient component= 0.1556384177E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1040092131E-01 0.5281783138E-02 0.2689374581 after 925 steps, step: 0.0024278071 D,D2,D3,E+,E-,E,RMS= -0.10493E-01 -0.10424E-01 -0.10562E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.681E-02 predicted gradient component= 0.1557600626E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1042447722E-01 0.6812076048E-02 0.2259673411 after 926 steps, step: 0.0035547567 D,D2,D3,E+,E-,E,RMS= -0.10585E-01 -0.10463E-01 -0.10707E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.928E-02 predicted gradient component= 0.1559499196E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1046276850E-01 0.9278958462E-02 0.3659765490 after 927 steps, step: 0.0046811472 D,D2,D3,E+,E-,E,RMS= -0.10618E-01 -0.10497E-01 -0.10739E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.167E-01 predicted gradient component= 0.1564103513E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1049725474E-01 0.1674083279E-01 0.3285262486 after 928 steps, step: 0.0118922945 D,D2,D3,E+,E-,E,RMS= -0.10632E-01 -0.10545E-01 -0.10720E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.689E-02 predicted gradient component= 0.1564899321E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1054525385E-01 0.6893733274E-02 0.4551726439 after 929 steps, step: 0.0006501536 D,D2,D3,E+,E-,E,RMS= -0.10669E-01 -0.10566E-01 -0.10773E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.695E-02 predicted gradient component= 0.1565365437E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1056598922E-01 0.6946921485E-02 0.1962463978 after 930 steps, step: 0.0005032000 D,D2,D3,E+,E-,E,RMS= -0.10674E-01 -0.10614E-01 -0.10734E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.943E-02 predicted gradient component= 0.1567786967E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1061412637E-01 0.9425486024E-02 0.4535196232 after 931 steps, step: 0.0025756307 D,D2,D3,E+,E-,E,RMS= -0.10701E-01 -0.10616E-01 -0.10786E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.249E-01 predicted gradient component= 0.1570936092E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1061618579E-01 0.2493267920E-01 0.1939892560E-01 after 932 steps, step: 0.0088643180 D,D2,D3,E+,E-,E,RMS= -0.10795E-01 -0.10688E-01 -0.10902E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.726E-02 predicted gradient component= 0.1569890173E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1068793852E-01 0.7257095107E-02 0.6713430279 after 933 steps, step: 0.0003309229 D,D2,D3,E+,E-,E,RMS= -0.10804E-01 -0.10710E-01 -0.10899E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.555E-02 predicted gradient component= 0.1570583663E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1070986147E-01 0.5546676604E-02 0.2046986629 after 934 steps, step: 0.0026403881 D,D2,D3,E+,E-,E,RMS= -0.10837E-01 -0.10739E-01 -0.10934E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.672E-02 predicted gradient component= 0.1573528152E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1073935330E-01 0.6722115855E-02 0.2746146604 after 935 steps, step: 0.0060956734 D,D2,D3,E+,E-,E,RMS= -0.10825E-01 -0.10755E-01 -0.10895E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.165E-01 predicted gradient component= 0.1577041076E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1075460326E-01 0.1649204847E-01 0.1417992978 after 936 steps, step: 0.0070353892 D,D2,D3,E+,E-,E,RMS= -0.10938E-01 -0.10787E-01 -0.11088E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.596E-02 predicted gradient component= 0.1574119324E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1078727330E-01 0.5964598444E-02 0.3028573250 after 937 steps, step: 0.0022021402 D,D2,D3,E+,E-,E,RMS= -0.10858E-01 -0.10801E-01 -0.10915E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.436E-02 predicted gradient component= 0.1577063813E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1080140628E-01 0.4364918628E-02 0.1308438966 after 938 steps, step: 0.0008930800 D,D2,D3,E+,E-,E,RMS= -0.10916E-01 -0.10816E-01 -0.11016E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.572E-02 predicted gradient component= 0.1576938757E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1081575141E-01 0.5718827896E-02 0.1326317903 after 939 steps, step: 0.0013701326 D,D2,D3,E+,E-,E,RMS= -0.10903E-01 -0.10841E-01 -0.10966E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.942E-02 predicted gradient component= 0.1577200237E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1084139567E-01 0.9422759164E-02 0.2365401848 after 940 steps, step: 0.0024671176 D,D2,D3,E+,E-,E,RMS= -0.10935E-01 -0.10869E-01 -0.11002E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.894E-02 predicted gradient component= 0.1581042852E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1086887270E-01 0.8942220916E-02 0.2528047937 after 941 steps, step: 0.0034971963 D,D2,D3,E+,E-,E,RMS= -0.11004E-01 -0.10891E-01 -0.11117E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.556E-02 predicted gradient component= 0.1580770004E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1089141406E-01 0.5564486503E-02 0.2069645204 after 942 steps, step: 0.0012174727 D,D2,D3,E+,E-,E,RMS= -0.11054E-01 -0.10919E-01 -0.11189E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.675E-02 predicted gradient component= 0.1580565367E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1091851070E-01 0.6748565553E-02 0.2481715483 after 943 steps, step: 0.0014766029 D,D2,D3,E+,E-,E,RMS= -0.10991E-01 -0.10951E-01 -0.11032E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.891E-02 predicted gradient component= 0.1582759523E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1095065321E-01 0.8906933561E-02 0.2935214463 after 944 steps, step: 0.0025693119 D,D2,D3,E+,E-,E,RMS= -0.11068E-01 -0.10984E-01 -0.11152E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.129E-01 predicted gradient component= 0.1583828180E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1098361907E-01 0.1285470940E-01 0.3001366006 after 945 steps, step: 0.0044263812 D,D2,D3,E+,E-,E,RMS= -0.11099E-01 -0.11018E-01 -0.11181E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.585E-02 predicted gradient component= 0.1585294740E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1101844621E-01 0.5852770211E-02 0.3160802538 after 946 steps, step: 0.0006096860 D,D2,D3,E+,E-,E,RMS= -0.11145E-01 -0.11041E-01 -0.11249E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.582E-02 predicted gradient component= 0.1583828180E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1104112023E-01 0.5821386515E-02 0.2053597998 after 947 steps, step: 0.0007542390 D,D2,D3,E+,E-,E,RMS= -0.11131E-01 -0.11064E-01 -0.11198E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.603E-02 predicted gradient component= 0.1586090548E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1106354106E-01 0.6032702471E-02 0.2026550829 after 948 steps, step: 0.0013564307 D,D2,D3,E+,E-,E,RMS= -0.11117E-01 -0.11064E-01 -0.11170E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.227E-01 predicted gradient component= 0.1588114174E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1106418860E-01 0.2269050479E-01 0.5852629217E-02 after 949 steps, step: 0.0054236371 D,D2,D3,E+,E-,E,RMS= -0.11195E-01 -0.11123E-01 -0.11267E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.602E-02 predicted gradient component= 0.1587375209E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1112251853E-01 0.6019721588E-02 0.5244308968 after 950 steps, step: 0.0003966168 D,D2,D3,E+,E-,E,RMS= -0.11214E-01 -0.11135E-01 -0.11293E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.501E-02 predicted gradient component= 0.1585624432E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1113534990E-01 0.5006858069E-02 0.1152309866 after 951 steps, step: 0.0003453065 D,D2,D3,E+,E-,E,RMS= -0.11266E-01 -0.11168E-01 -0.11365E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.724E-02 predicted gradient component= 0.1588477971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1116814469E-01 0.7236983289E-02 0.2936457820 after 952 steps, step: 0.0028816891 D,D2,D3,E+,E-,E,RMS= -0.11280E-01 -0.11178E-01 -0.11383E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.184E-01 predicted gradient component= 0.1590638021E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1117821883E-01 0.1844419563E-01 0.9012296522E-01 after 953 steps, step: 0.0050107842 D,D2,D3,E+,E-,E,RMS= -0.11296E-01 -0.11215E-01 -0.11377E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.656E-02 predicted gradient component= 0.1590206011E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1121477018E-01 0.6558027154E-02 0.3259215620 after 954 steps, step: 0.0004709343 D,D2,D3,E+,E-,E,RMS= -0.11345E-01 -0.11230E-01 -0.11459E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.439E-02 predicted gradient component= 0.1592138688E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1123002202E-01 0.4386377203E-02 0.1358130523 after 955 steps, step: 0.0012433205 D,D2,D3,E+,E-,E,RMS= -0.11326E-01 -0.11245E-01 -0.11408E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.506E-02 predicted gradient component= 0.1592820809E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1124452820E-01 0.5061992634E-02 0.1290066053 after 956 steps, step: 0.0020573274 D,D2,D3,E+,E-,E,RMS= -0.11344E-01 -0.11272E-01 -0.11415E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.675E-02 predicted gradient component= 0.1595481081E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1127241272E-01 0.6753992696E-02 0.2473695279 after 957 steps, step: 0.0028902717 D,D2,D3,E+,E-,E,RMS= -0.11354E-01 -0.11287E-01 -0.11421E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.151E-01 predicted gradient component= 0.1594150945E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1128721718E-01 0.1509580041E-01 0.1311613198 after 958 steps, step: 0.0064114419 D,D2,D3,E+,E-,E,RMS= -0.11414E-01 -0.11320E-01 -0.11508E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.527E-02 predicted gradient component= 0.1595037702E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1132038489E-01 0.5271427663E-02 0.2929909837 after 959 steps, step: 0.0007048211 D,D2,D3,E+,E-,E,RMS= -0.11383E-01 -0.11331E-01 -0.11435E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.517E-02 predicted gradient component= 0.1593377874E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1133149122E-01 0.5173306021E-02 0.9801298723E-01 after 960 steps, step: 0.0006756393 D,D2,D3,E+,E-,E,RMS= -0.11436E-01 -0.11359E-01 -0.11513E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.674E-02 predicted gradient component= 0.1596788479E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1135905127E-01 0.6736121145E-02 0.2426263483 after 961 steps, step: 0.0008431907 D,D2,D3,E+,E-,E,RMS= -0.11427E-01 -0.11348E-01 -0.11507E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.222E-01 predicted gradient component= 0.1596868060E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1134788444E-01 0.2223705163E-01 0.9840452969E-01 after 962 steps, step: 0.0034381821 D,D2,D3,E+,E-,E,RMS= -0.11493E-01 -0.11398E-01 -0.11588E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.541E-02 predicted gradient component= 0.1597038590E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1139849903E-01 0.5408264387E-02 0.4440461084 after 963 steps, step: 0.0004186419 D,D2,D3,E+,E-,E,RMS= -0.11481E-01 -0.11409E-01 -0.11553E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.434E-02 predicted gradient component= 0.1596367838E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1140883381E-01 0.4342496433E-02 0.9058577262E-01 after 964 steps, step: 0.0012666990 D,D2,D3,E+,E-,E,RMS= -0.11516E-01 -0.11429E-01 -0.11603E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.546E-02 predicted gradient component= 0.1599312327E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1142945087E-01 0.5461531741E-02 0.1803854127 after 965 steps, step: 0.0035644275 D,D2,D3,E+,E-,E,RMS= -0.11544E-01 -0.11456E-01 -0.11632E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.111E-01 predicted gradient component= 0.1600767519E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1145604237E-01 0.1106970215E-01 0.2321176655 after 966 steps, step: 0.0047806686 D,D2,D3,E+,E-,E,RMS= -0.11605E-01 -0.11490E-01 -0.11720E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.571E-02 predicted gradient component= 0.1603655164E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1148993758E-01 0.5708929887E-02 0.2949990910 after 967 steps, step: 0.0053464269 D,D2,D3,E+,E-,E,RMS= -0.11587E-01 -0.11513E-01 -0.11661E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.450E-02 predicted gradient component= 0.1601949862E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1151332923E-01 0.4503556996E-02 0.2031701178 after 968 steps, step: 0.0018730385 D,D2,D3,E+,E-,E,RMS= -0.11597E-01 -0.11529E-01 -0.11665E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.108E-01 predicted gradient component= 0.1604473709E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1152934387E-01 0.1075373434E-01 0.1389033121 after 969 steps, step: 0.0018614831 D,D2,D3,E+,E-,E,RMS= -0.11622E-01 -0.11549E-01 -0.11694E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.560E-02 predicted gradient component= 0.1604632871E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1154907711E-01 0.5604225401E-02 0.1708642241 after 970 steps, step: 0.0005422482 D,D2,D3,E+,E-,E,RMS= -0.11639E-01 -0.11563E-01 -0.11714E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.557E-02 predicted gradient component= 0.1603086730E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1156348087E-01 0.5571130568E-02 0.1245625496 after 971 steps, step: 0.0007644548 D,D2,D3,E+,E-,E,RMS= -0.11635E-01 -0.11588E-01 -0.11682E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.643E-02 predicted gradient component= 0.1602211341E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1158795432E-01 0.6432101392E-02 0.2111973102 after 972 steps, step: 0.0012184097 D,D2,D3,E+,E-,E,RMS= -0.11615E-01 -0.11552E-01 -0.11678E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.253E-01 predicted gradient component= 0.1604155386E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1155193718E-01 0.2534329999E-01 0.3117844770 after 973 steps, step: 0.0008251054 D,D2,D3,E+,E-,E,RMS= -0.11676E-01 -0.11608E-01 -0.11744E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.468E-02 predicted gradient component= 0.1602961675E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1160817201E-01 0.4682407734E-02 0.4844417466 after 974 steps, step: 0.0003636148 D,D2,D3,E+,E-,E,RMS= -0.11703E-01 -0.11615E-01 -0.11792E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.324E-02 predicted gradient component= 0.1602950306E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1161455229E-01 0.3241521146E-02 0.5493352963E-01 after 975 steps, step: 0.0003175823 D,D2,D3,E+,E-,E,RMS= -0.11720E-01 -0.11633E-01 -0.11806E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.457E-02 predicted gradient component= 0.1603564215E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1163319568E-01 0.4565798444E-02 0.1602602823 after 976 steps, step: 0.0015838977 D,D2,D3,E+,E-,E,RMS= -0.11731E-01 -0.11646E-01 -0.11815E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.579E-02 predicted gradient component= 0.1605155830E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1164587312E-01 0.5794109042E-02 0.1088577889 after 977 steps, step: 0.0010342515 D,D2,D3,E+,E-,E,RMS= -0.11708E-01 -0.11667E-01 -0.11749E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.958E-02 predicted gradient component= 0.1605326361E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1166716581E-01 0.9583083612E-02 0.1825009269 after 978 steps, step: 0.0036366777 D,D2,D3,E+,E-,E,RMS= -0.11780E-01 -0.11684E-01 -0.11876E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.584E-02 predicted gradient component= 0.1606167643E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1168425665E-01 0.5843244614E-02 0.1462723478 after 979 steps, step: 0.0007279751 D,D2,D3,E+,E-,E,RMS= -0.11779E-01 -0.11692E-01 -0.11867E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.409E-02 predicted gradient component= 0.1606804290E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1169171971E-01 0.4089048059E-02 0.6383204968E-01 after 980 steps, step: 0.0003261387 D,D2,D3,E+,E-,E,RMS= -0.11786E-01 -0.11701E-01 -0.11871E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.447E-02 predicted gradient component= 0.1604678346E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1170132766E-01 0.4466523277E-02 0.8210990713E-01 after 981 steps, step: 0.0002823393 D,D2,D3,E+,E-,E,RMS= -0.11754E-01 -0.11707E-01 -0.11801E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.571E-02 predicted gradient component= 0.1605064881E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1170739838E-01 0.5713155109E-02 0.5185369488E-01 after 982 steps, step: 0.0006611082 D,D2,D3,E+,E-,E,RMS= -0.11791E-01 -0.11713E-01 -0.11868E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.379E-02 predicted gradient component= 0.1605519628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1171343622E-01 0.3790463832E-02 0.5154629382E-01 after 983 steps, step: 0.0004693170 D,D2,D3,E+,E-,E,RMS= -0.11774E-01 -0.11725E-01 -0.11824E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.328E-02 predicted gradient component= 0.1605917532E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1172463989E-01 0.3281880883E-02 0.9555662274E-01 after 984 steps, step: 0.0016847002 D,D2,D3,E+,E-,E,RMS= -0.11832E-01 -0.11732E-01 -0.11933E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.405E-02 predicted gradient component= 0.1607827471E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1173158705E-01 0.4045487163E-02 0.5921757999E-01 after 985 steps, step: 0.0010371077 D,D2,D3,E+,E-,E,RMS= -0.11832E-01 -0.11742E-01 -0.11921E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.495E-02 predicted gradient component= 0.1609316769E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1174222200E-01 0.4951095814E-02 0.9057013082E-01 after 986 steps, step: 0.0024410664 D,D2,D3,E+,E-,E,RMS= -0.11827E-01 -0.11751E-01 -0.11903E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.354E-02 predicted gradient component= 0.1608032107E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1175065771E-01 0.3538921410E-02 0.7178924174E-01 after 987 steps, step: 0.0002200428 D,D2,D3,E+,E-,E,RMS= -0.11835E-01 -0.11758E-01 -0.11913E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.382E-02 predicted gradient component= 0.1608646016E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1175770023E-01 0.3823583395E-02 0.5989712574E-01 after 988 steps, step: 0.0002221009 D,D2,D3,E+,E-,E,RMS= -0.11875E-01 -0.11769E-01 -0.11980E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.523E-02 predicted gradient component= 0.1608259481E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1176915556E-01 0.5232692976E-02 0.9733345823E-01 after 989 steps, step: 0.0004002964 D,D2,D3,E+,E-,E,RMS= -0.11893E-01 -0.11776E-01 -0.12010E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.836E-02 predicted gradient component= 0.1608179900E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1177555525E-01 0.8358788697E-02 0.5434731942E-01 after 990 steps, step: 0.0012998209 D,D2,D3,E+,E-,E,RMS= -0.11884E-01 -0.11785E-01 -0.11983E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.320E-02 predicted gradient component= 0.1611169864E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1178528681E-01 0.3197276016E-02 0.8257374984E-01 after 991 steps, step: 0.0001305774 D,D2,D3,E+,E-,E,RMS= -0.11867E-01 -0.11789E-01 -0.11945E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.297E-02 predicted gradient component= 0.1609100764E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1178946290E-01 0.2966922232E-02 0.3542221008E-01 after 992 steps, step: 0.0003293088 D,D2,D3,E+,E-,E,RMS= -0.11893E-01 -0.11796E-01 -0.11990E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.398E-02 predicted gradient component= 0.1610328582E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1179641365E-01 0.3975471813E-02 0.5892263702E-01 after 993 steps, step: 0.0007833619 D,D2,D3,E+,E-,E,RMS= -0.11916E-01 -0.11808E-01 -0.12024E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.838E-02 predicted gradient component= 0.1608668754E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1180818820E-01 0.8376805679E-02 0.9971512750E-01 after 994 steps, step: 0.0017598346 D,D2,D3,E+,E-,E,RMS= -0.11928E-01 -0.11823E-01 -0.12034E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.540E-02 predicted gradient component= 0.1610828804E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1182307264E-01 0.5397656961E-02 0.1258930922 after 995 steps, step: 0.0017052573 D,D2,D3,E+,E-,E,RMS= -0.11930E-01 -0.11836E-01 -0.12023E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.417E-02 predicted gradient component= 0.1610794698E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1183639247E-01 0.4171114228E-02 0.1125329224 after 996 steps, step: 0.0011673969 D,D2,D3,E+,E-,E,RMS= -0.11926E-01 -0.11853E-01 -0.12000E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.554E-02 predicted gradient component= 0.1613796030E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1185250073E-01 0.5543496719E-02 0.1359059272 after 997 steps, step: 0.0019345933 D,D2,D3,E+,E-,E,RMS= -0.11980E-01 -0.11858E-01 -0.12102E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.995E-02 predicted gradient component= 0.1611397238E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1185816258E-01 0.9950214998E-02 0.4774650875E-01 after 998 steps, step: 0.0019992947 D,D2,D3,E+,E-,E,RMS= -0.11962E-01 -0.11870E-01 -0.12054E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.422E-02 predicted gradient component= 0.1614876055E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1187007712E-01 0.4220359006E-02 0.1003745297 after 999 steps, step: 0.0003760046 D,D2,D3,E+,E-,E,RMS= -0.11947E-01 -0.11877E-01 -0.12016E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.306E-02 predicted gradient component= 0.1611238076E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1187745877E-01 0.3062260806E-02 0.6214842894E-01 after 1000 steps, step: 0.0001001195 D,D2,D3,E+,E-,E,RMS= -0.11954E-01 -0.11886E-01 -0.12023E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.411E-02 predicted gradient component= 0.1611658718E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1188594497E-01 0.4108140241E-02 0.7139695199E-01 after 1001 steps, step: 0.0006081115 D,D2,D3,E+,E-,E,RMS= -0.12002E-01 -0.11901E-01 -0.12104E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.735E-02 predicted gradient component= 0.1612488632E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1190074581E-01 0.7351621486E-02 0.1243689480 after 1002 steps, step: 0.0013328791 D,D2,D3,E+,E-,E,RMS= -0.11975E-01 -0.11915E-01 -0.12034E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.595E-02 predicted gradient component= 0.1613830136E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1191528121E-01 0.5945210747E-02 0.1219895701 after 1003 steps, step: 0.0018473778 D,D2,D3,E+,E-,E,RMS= -0.12019E-01 -0.11925E-01 -0.12114E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.352E-02 predicted gradient component= 0.1613625500E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1192503550E-01 0.3518182161E-02 0.8179678022E-01 after 1004 steps, step: 0.0003944392 D,D2,D3,E+,E-,E,RMS= -0.12020E-01 -0.11935E-01 -0.12105E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.344E-02 predicted gradient component= 0.1613909717E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1193513853E-01 0.3442270728E-02 0.8464944513E-01 after 1005 steps, step: 0.0007413806 D,D2,D3,E+,E-,E,RMS= -0.12047E-01 -0.11942E-01 -0.12153E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.649E-02 predicted gradient component= 0.1615308065E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1194175768E-01 0.6486826169E-02 0.5542860568E-01 after 1006 steps, step: 0.0010156823 D,D2,D3,E+,E-,E,RMS= -0.12094E-01 -0.11951E-01 -0.12238E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.450E-02 predicted gradient component= 0.1613057066E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1195099261E-01 0.4501661003E-02 0.7727330100E-01 after 1007 steps, step: 0.0007173586 D,D2,D3,E+,E-,E,RMS= -0.12044E-01 -0.11966E-01 -0.12123E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.403E-02 predicted gradient component= 0.1615148904E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1196605193E-01 0.4031581111E-02 0.1258503727 after 1008 steps, step: 0.0017843822 D,D2,D3,E+,E-,E,RMS= -0.12092E-01 -0.11974E-01 -0.12209E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.686E-02 predicted gradient component= 0.1616456302E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1197402170E-01 0.6859056349E-02 0.6655888218E-01 after 1009 steps, step: 0.0013780881 D,D2,D3,E+,E-,E,RMS= -0.12103E-01 -0.11984E-01 -0.12222E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.508E-02 predicted gradient component= 0.1617354428E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1198447301E-01 0.5075261064E-02 0.8720706437E-01 after 1010 steps, step: 0.0009167481 D,D2,D3,E+,E-,E,RMS= -0.12077E-01 -0.12003E-01 -0.12151E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.483E-02 predicted gradient component= 0.1617661383E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1200340957E-01 0.4825082483E-02 0.1577598788 after 1011 steps, step: 0.0020963476 D,D2,D3,E+,E-,E,RMS= -0.12053E-01 -0.12007E-01 -0.12098E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.909E-02 predicted gradient component= 0.1618604983E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1200676567E-01 0.9089180105E-02 0.2795173221E-01 after 1012 steps, step: 0.0014131683 D,D2,D3,E+,E-,E,RMS= -0.12090E-01 -0.12015E-01 -0.12164E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.394E-02 predicted gradient component= 0.1619775958E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1201540981E-01 0.3938755991E-02 0.7194206172E-01 after 1013 steps, step: 0.0002728468 D,D2,D3,E+,E-,E,RMS= -0.12103E-01 -0.12021E-01 -0.12185E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.291E-02 predicted gradient component= 0.1619105205E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1202113387E-01 0.2910828885E-02 0.4761663622E-01 after 1014 steps, step: 0.0000805862 D,D2,D3,E+,E-,E,RMS= -0.12142E-01 -0.12028E-01 -0.12255E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.386E-02 predicted gradient component= 0.1616695045E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1202842569E-01 0.3861980906E-02 0.6062162112E-01 after 1015 steps, step: 0.0003457817 D,D2,D3,E+,E-,E,RMS= -0.12164E-01 -0.12042E-01 -0.12287E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.453E-02 predicted gradient component= 0.1616285772E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1204182801E-01 0.4533442998E-02 0.1112980114 after 1016 steps, step: 0.0008068524 D,D2,D3,E+,E-,E,RMS= -0.12116E-01 -0.12035E-01 -0.12198E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.186E-01 predicted gradient component= 0.1620526291E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1203497707E-01 0.1862797335E-01 0.5692521878E-01 after 1017 steps, step: 0.0023287792 D,D2,D3,E+,E-,E,RMS= -0.12168E-01 -0.12069E-01 -0.12267E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.447E-02 predicted gradient component= 0.1619946488E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1206933037E-01 0.4466351894E-02 0.2846330274 after 1018 steps, step: 0.0001926964 D,D2,D3,E+,E-,E,RMS= -0.12159E-01 -0.12076E-01 -0.12242E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.314E-02 predicted gradient component= 0.1619036993E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1207559794E-01 0.3136448647E-02 0.5190273556E-01 after 1019 steps, step: 0.0002038993 D,D2,D3,E+,E-,E,RMS= -0.12151E-01 -0.12086E-01 -0.12216E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.364E-02 predicted gradient component= 0.1623186563E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1208619440E-01 0.3644121474E-02 0.8767413847E-01 after 1020 steps, step: 0.0009456969 D,D2,D3,E+,E-,E,RMS= -0.12170E-01 -0.12093E-01 -0.12247E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.102E-01 predicted gradient component= 0.1620139756E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1209289240E-01 0.1018820101E-01 0.5538791051E-01 after 1021 steps, step: 0.0013919455 D,D2,D3,E+,E-,E,RMS= -0.12206E-01 -0.12105E-01 -0.12308E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.488E-02 predicted gradient component= 0.1621469892E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1210490632E-01 0.4879176635E-02 0.9924832018E-01 after 1022 steps, step: 0.0005726491 D,D2,D3,E+,E-,E,RMS= -0.12205E-01 -0.12115E-01 -0.12294E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.337E-02 predicted gradient component= 0.1623527623E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1211470455E-01 0.3372449363E-02 0.8087883380E-01 after 1023 steps, step: 0.0008584362 D,D2,D3,E+,E-,E,RMS= -0.12244E-01 -0.12122E-01 -0.12366E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.406E-02 predicted gradient component= 0.1622720447E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1212179898E-01 0.4059544096E-02 0.5852622548E-01 after 1024 steps, step: 0.0008085987 D,D2,D3,E+,E-,E,RMS= -0.12205E-01 -0.12141E-01 -0.12270E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.557E-02 predicted gradient component= 0.1623106982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1214092029E-01 0.5566116692E-02 0.1574947398 after 1025 steps, step: 0.0018323182 D,D2,D3,E+,E-,E,RMS= -0.12275E-01 -0.12149E-01 -0.12400E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.142E-01 predicted gradient component= 0.1626926860E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1214894708E-01 0.1422964129E-01 0.6606977250E-01 after 1026 steps, step: 0.0042845232 D,D2,D3,E+,E-,E,RMS= -0.12277E-01 -0.12176E-01 -0.12378E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.426E-02 predicted gradient component= 0.1627029178E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1217622358E-01 0.4260001272E-02 0.2240144473 after 1027 steps, step: 0.0003678507 D,D2,D3,E+,E-,E,RMS= -0.12265E-01 -0.12185E-01 -0.12344E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.391E-02 predicted gradient component= 0.1626051471E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1218537198E-01 0.3911166924E-02 0.7507693374E-01 after 1028 steps, step: 0.0001409650 D,D2,D3,E+,E-,E,RMS= -0.12311E-01 -0.12203E-01 -0.12420E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.405E-02 predicted gradient component= 0.1628131940E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1220321013E-01 0.4048049301E-02 0.1461759178 after 1029 steps, step: 0.0014414708 D,D2,D3,E+,E-,E,RMS= -0.12325E-01 -0.12207E-01 -0.12443E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.137E-01 predicted gradient component= 0.1626858648E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1220709226E-01 0.1367710574E-01 0.3180217357E-01 after 1030 steps, step: 0.0018329999 D,D2,D3,E+,E-,E,RMS= -0.12300E-01 -0.12228E-01 -0.12372E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.486E-02 predicted gradient component= 0.1627870461E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1222839675E-01 0.4860144041E-02 0.1742214771 after 1031 steps, step: 0.0008923194 D,D2,D3,E+,E-,E,RMS= -0.12304E-01 -0.12239E-01 -0.12369E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.337E-02 predicted gradient component= 0.1628916380E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1223859705E-01 0.3374678883E-02 0.8334534365E-01 after 1032 steps, step: 0.0007912715 D,D2,D3,E+,E-,E,RMS= -0.12309E-01 -0.12253E-01 -0.12365E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.451E-02 predicted gradient component= 0.1632474778E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1225316413E-01 0.4509119442E-02 0.1188842643 after 1033 steps, step: 0.0017066693 D,D2,D3,E+,E-,E,RMS= -0.12365E-01 -0.12267E-01 -0.12463E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.928E-02 predicted gradient component= 0.1631178748E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1226659396E-01 0.9281808301E-02 0.1094829573 after 1034 steps, step: 0.0021534196 D,D2,D3,E+,E-,E,RMS= -0.12401E-01 -0.12282E-01 -0.12519E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.443E-02 predicted gradient component= 0.1629314283E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1228203479E-01 0.4430026983E-02 0.1257187698 after 1035 steps, step: 0.0015772578 D,D2,D3,E+,E-,E,RMS= -0.12379E-01 -0.12291E-01 -0.12468E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.370E-02 predicted gradient component= 0.1632315616E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1229073465E-01 0.3695969641E-02 0.7078389341E-01 after 1036 steps, step: 0.0004424316 D,D2,D3,E+,E-,E,RMS= -0.12336E-01 -0.12304E-01 -0.12368E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.493E-02 predicted gradient component= 0.1632815838E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1230413980E-01 0.4927214937E-02 0.1089483028 after 1037 steps, step: 0.0008595556 D,D2,D3,E+,E-,E,RMS= -0.12414E-01 -0.12319E-01 -0.12508E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.997E-02 predicted gradient component= 0.1632758995E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1231894479E-01 0.9970013372E-02 0.1201806764 after 1038 steps, step: 0.0019154358 D,D2,D3,E+,E-,E,RMS= -0.12424E-01 -0.12337E-01 -0.12510E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.563E-02 predicted gradient component= 0.1633213742E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1233739460E-01 0.5633414369E-02 0.1495438458 after 1039 steps, step: 0.0010793804 D,D2,D3,E+,E-,E,RMS= -0.12441E-01 -0.12352E-01 -0.12529E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.408E-02 predicted gradient component= 0.1635135050E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1235239506E-01 0.4080019374E-02 0.1214376688 after 1040 steps, step: 0.0012545391 D,D2,D3,E+,E-,E,RMS= -0.12429E-01 -0.12362E-01 -0.12497E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.515E-02 predicted gradient component= 0.1633168267E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1236170358E-01 0.5151204180E-02 0.7530122124E-01 after 1041 steps, step: 0.0009825136 D,D2,D3,E+,E-,E,RMS= -0.12460E-01 -0.12373E-01 -0.12546E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.444E-02 predicted gradient component= 0.1633839020E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1237334401E-01 0.4441948406E-02 0.9407671370E-01 after 1042 steps, step: 0.0013814761 D,D2,D3,E+,E-,E,RMS= -0.12428E-01 -0.12384E-01 -0.12471E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.495E-02 predicted gradient component= 0.1634384716E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1238442904E-01 0.4948088318E-02 0.8950774235E-01 after 1043 steps, step: 0.0009086772 D,D2,D3,E+,E-,E,RMS= -0.12527E-01 -0.12394E-01 -0.12660E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.421E-02 predicted gradient component= 0.1636499292E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1239381786E-01 0.4206237539E-02 0.7575406461E-01 after 1044 steps, step: 0.0009492453 D,D2,D3,E+,E-,E,RMS= -0.12504E-01 -0.12401E-01 -0.12607E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.333E-02 predicted gradient component= 0.1635703484E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1240094061E-01 0.3325029082E-02 0.5743722001E-01 after 1045 steps, step: 0.0001122709 D,D2,D3,E+,E-,E,RMS= -0.12490E-01 -0.12411E-01 -0.12569E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.303E-02 predicted gradient component= 0.1635225999E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1241054764E-01 0.3033872449E-02 0.7741018096E-01 after 1046 steps, step: 0.0004035825 D,D2,D3,E+,E-,E,RMS= -0.12517E-01 -0.12418E-01 -0.12617E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.657E-02 predicted gradient component= 0.1636396973E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1241779119E-01 0.6567142807E-02 0.5833204924E-01 after 1047 steps, step: 0.0007360809 D,D2,D3,E+,E-,E,RMS= -0.12528E-01 -0.12427E-01 -0.12630E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.382E-02 predicted gradient component= 0.1635578428E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1242669973E-01 0.3818404641E-02 0.7168872753E-01 after 1048 steps, step: 0.0005637426 D,D2,D3,E+,E-,E,RMS= -0.12557E-01 -0.12436E-01 -0.12679E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.343E-02 predicted gradient component= 0.1637727109E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1243601084E-01 0.3427439676E-02 0.7487214647E-01 after 1049 steps, step: 0.0008622151 D,D2,D3,E+,E-,E,RMS= -0.12528E-01 -0.12443E-01 -0.12613E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.442E-02 predicted gradient component= 0.1639466518E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1244320176E-01 0.4422664413E-02 0.5778992599E-01 after 1050 steps, step: 0.0008549135 D,D2,D3,E+,E-,E,RMS= -0.12485E-01 -0.12454E-01 -0.12516E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.564E-02 predicted gradient component= 0.1640398750E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1245370865E-01 0.5639847042E-02 0.8436754115E-01 after 1051 steps, step: 0.0016593559 D,D2,D3,E+,E-,E,RMS= -0.12575E-01 -0.12464E-01 -0.12687E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.368E-02 predicted gradient component= 0.1638841240E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1246352874E-01 0.3675996530E-02 0.7879066203E-01 after 1052 steps, step: 0.0007465106 D,D2,D3,E+,E-,E,RMS= -0.12571E-01 -0.12474E-01 -0.12668E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.398E-02 predicted gradient component= 0.1639375569E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1247391927E-01 0.3983198729E-02 0.8329800266E-01 after 1053 steps, step: 0.0008791105 D,D2,D3,E+,E-,E,RMS= -0.12563E-01 -0.12483E-01 -0.12644E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.515E-02 predicted gradient component= 0.1640501068E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1248302877E-01 0.5145443964E-02 0.7297511256E-01 after 1054 steps, step: 0.0007984608 D,D2,D3,E+,E-,E,RMS= -0.12602E-01 -0.12495E-01 -0.12708E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.391E-02 predicted gradient component= 0.1640955816E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1249529757E-01 0.3910083921E-02 0.9818732733E-01 after 1055 steps, step: 0.0011075281 D,D2,D3,E+,E-,E,RMS= -0.12603E-01 -0.12503E-01 -0.12703E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.886E-02 predicted gradient component= 0.1641058134E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1250304631E-01 0.8862479988E-02 0.6197482086E-01 after 1056 steps, step: 0.0016108366 D,D2,D3,E+,E-,E,RMS= -0.12554E-01 -0.12514E-01 -0.12594E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.343E-02 predicted gradient component= 0.1643422820E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1251385516E-01 0.3428205456E-02 0.8637506068E-01 after 1057 steps, step: 0.0002487469 D,D2,D3,E+,E-,E,RMS= -0.12590E-01 -0.12518E-01 -0.12663E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.311E-02 predicted gradient component= 0.1641330982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1251761233E-01 0.3107914014E-02 0.3001506610E-01 after 1058 steps, step: 0.0001382665 D,D2,D3,E+,E-,E,RMS= -0.12623E-01 -0.12527E-01 -0.12719E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.396E-02 predicted gradient component= 0.1643002179E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1252690641E-01 0.3957271343E-02 0.7419287606E-01 after 1059 steps, step: 0.0003532170 D,D2,D3,E+,E-,E,RMS= -0.12609E-01 -0.12529E-01 -0.12688E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.103E-01 predicted gradient component= 0.1642456482E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1252942219E-01 0.1031530131E-01 0.2007899741E-01 after 1060 steps, step: 0.0012999574 D,D2,D3,E+,E-,E,RMS= -0.12622E-01 -0.12542E-01 -0.12702E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.324E-02 predicted gradient component= 0.1645400971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1254231755E-01 0.3239612688E-02 0.1028148404 after 1061 steps, step: 0.0002128638 D,D2,D3,E+,E-,E,RMS= -0.12624E-01 -0.12547E-01 -0.12700E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.231E-02 predicted gradient component= 0.1641183189E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1254720101E-01 0.2306000738E-02 0.3892069912E-01 after 1062 steps, step: 0.0005797396 D,D2,D3,E+,E-,E,RMS= -0.12642E-01 -0.12552E-01 -0.12732E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.249E-02 predicted gradient component= 0.1642717962E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1255167834E-01 0.2485754040E-02 0.3567119120E-01 after 1063 steps, step: 0.0008841182 D,D2,D3,E+,E-,E,RMS= -0.12637E-01 -0.12552E-01 -0.12721E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.872E-02 predicted gradient component= 0.1644787062E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1255210214E-01 0.8720348171E-02 0.3376267679E-02 after 1064 steps, step: 0.0010929082 D,D2,D3,E+,E-,E,RMS= -0.12678E-01 -0.12559E-01 -0.12798E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.284E-02 predicted gradient component= 0.1645230441E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1255915308E-01 0.2837977518E-02 0.5614184359E-01 after 1065 steps, step: 0.0001427997 D,D2,D3,E+,E-,E,RMS= -0.12639E-01 -0.12562E-01 -0.12716E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.194E-02 predicted gradient component= 0.1643638825E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1256201223E-01 0.1942537638E-02 0.2276029531E-01 after 1066 steps, step: 0.0001094830 D,D2,D3,E+,E-,E,RMS= -0.12644E-01 -0.12566E-01 -0.12721E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.308E-02 predicted gradient component= 0.1645798875E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1256630746E-01 0.3081759833E-02 0.3418053462E-01 after 1067 steps, step: 0.0003558403 D,D2,D3,E+,E-,E,RMS= -0.12666E-01 -0.12573E-01 -0.12759E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.389E-02 predicted gradient component= 0.1644707481E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1257273859E-01 0.3888251540E-02 0.5115140706E-01 after 1068 steps, step: 0.0005482747 D,D2,D3,E+,E-,E,RMS= -0.12645E-01 -0.12571E-01 -0.12718E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.133E-01 predicted gradient component= 0.1645446446E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1257126238E-01 0.1325404864E-01 0.1174270983E-01 after 1069 steps, step: 0.0016084728 D,D2,D3,E+,E-,E,RMS= -0.12664E-01 -0.12589E-01 -0.12740E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.355E-02 predicted gradient component= 0.1646890269E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1258884179E-01 0.3551416729E-02 0.1396427493 after 1070 steps, step: 0.0001389903 D,D2,D3,E+,E-,E,RMS= -0.12701E-01 -0.12592E-01 -0.12810E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.230E-02 predicted gradient component= 0.1646913006E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1259239790E-01 0.2300586493E-02 0.2824015342E-01 after 1071 steps, step: 0.0000833707 D,D2,D3,E+,E-,E,RMS= -0.12681E-01 -0.12597E-01 -0.12765E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.261E-02 predicted gradient component= 0.1645219072E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1259731818E-01 0.2605954604E-02 0.3905812410E-01 after 1072 steps, step: 0.0003744680 D,D2,D3,E+,E-,E,RMS= -0.12694E-01 -0.12603E-01 -0.12785E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.417E-02 predicted gradient component= 0.1646117198E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1260308385E-01 0.4169361763E-02 0.4574812400E-01 after 1073 steps, step: 0.0005719797 D,D2,D3,E+,E-,E,RMS= -0.12738E-01 -0.12609E-01 -0.12867E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.326E-02 predicted gradient component= 0.1645923930E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1260949974E-01 0.3259779169E-02 0.5088136869E-01 after 1074 steps, step: 0.0009371915 D,D2,D3,E+,E-,E,RMS= -0.12714E-01 -0.12614E-01 -0.12814E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.245E-02 predicted gradient component= 0.1645503289E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1261410353E-01 0.2450321481E-02 0.3649721213E-01 after 1075 steps, step: 0.0003228079 D,D2,D3,E+,E-,E,RMS= -0.12727E-01 -0.12620E-01 -0.12834E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.265E-02 predicted gradient component= 0.1646003511E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1262022341E-01 0.2653616860E-02 0.4849263153E-01 after 1076 steps, step: 0.0005436904 D,D2,D3,E+,E-,E,RMS= -0.12702E-01 -0.12625E-01 -0.12778E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.571E-02 predicted gradient component= 0.1646867531E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1262533772E-01 0.5712570560E-02 0.4050824347E-01 after 1077 steps, step: 0.0007595738 D,D2,D3,E+,E-,E,RMS= -0.12727E-01 -0.12632E-01 -0.12822E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.296E-02 predicted gradient component= 0.1648686521E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1263162379E-01 0.2960775218E-02 0.4976461232E-01 after 1078 steps, step: 0.0005119117 D,D2,D3,E+,E-,E,RMS= -0.12727E-01 -0.12636E-01 -0.12818E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.245E-02 predicted gradient component= 0.1647981662E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1263637195E-01 0.2449624780E-02 0.3757534927E-01 after 1079 steps, step: 0.0005075597 D,D2,D3,E+,E-,E,RMS= -0.12695E-01 -0.12640E-01 -0.12749E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.343E-02 predicted gradient component= 0.1649004844E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1264002904E-01 0.3434442077E-02 0.2893255231E-01 after 1080 steps, step: 0.0004600337 D,D2,D3,E+,E-,E,RMS= -0.12741E-01 -0.12646E-01 -0.12835E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.328E-02 predicted gradient component= 0.1647299541E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1264590718E-01 0.3279730633E-02 0.4648255673E-01 after 1081 steps, step: 0.0006988945 D,D2,D3,E+,E-,E,RMS= -0.12723E-01 -0.12653E-01 -0.12793E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.406E-02 predicted gradient component= 0.1646787950E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1265319786E-01 0.4056818890E-02 0.5761926918E-01 after 1082 steps, step: 0.0007900890 D,D2,D3,E+,E-,E,RMS= -0.12755E-01 -0.12659E-01 -0.12850E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.391E-02 predicted gradient component= 0.1649141268E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1265923273E-01 0.3912702502E-02 0.4767171438E-01 after 1083 steps, step: 0.0009100472 D,D2,D3,E+,E-,E,RMS= -0.12751E-01 -0.12664E-01 -0.12838E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.246E-02 predicted gradient component= 0.1649175374E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1266393288E-01 0.2457620249E-02 0.3711447242E-01 after 1084 steps, step: 0.0000741063 D,D2,D3,E+,E-,E,RMS= -0.12722E-01 -0.12669E-01 -0.12776E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.238E-02 predicted gradient component= 0.1649596015E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1266857680E-01 0.2375661834E-02 0.3665699649E-01 after 1085 steps, step: 0.0001166490 D,D2,D3,E+,E-,E,RMS= -0.12707E-01 -0.12673E-01 -0.12740E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.430E-02 predicted gradient component= 0.1648277248E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1267276328E-01 0.4298970536E-02 0.3303521008E-01 after 1086 steps, step: 0.0004204741 D,D2,D3,E+,E-,E,RMS= -0.12777E-01 -0.12678E-01 -0.12875E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.261E-02 predicted gradient component= 0.1649618753E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1267799252E-01 0.2607671476E-02 0.4124659148E-01 after 1087 steps, step: 0.0004410270 D,D2,D3,E+,E-,E,RMS= -0.12797E-01 -0.12684E-01 -0.12909E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.302E-02 predicted gradient component= 0.1649141268E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1268390715E-01 0.3020090325E-02 0.4663098270E-01 after 1088 steps, step: 0.0008074257 D,D2,D3,E+,E-,E,RMS= -0.12768E-01 -0.12688E-01 -0.12849E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.457E-02 predicted gradient component= 0.1649925707E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1268774389E-01 0.4571583681E-02 0.3023975348E-01 after 1089 steps, step: 0.0008878487 D,D2,D3,E+,E-,E,RMS= -0.12805E-01 -0.12692E-01 -0.12918E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.289E-02 predicted gradient component= 0.1650255399E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1269197490E-01 0.2892648150E-02 0.3333610363E-01 after 1090 steps, step: 0.0002753023 D,D2,D3,E+,E-,E,RMS= -0.12771E-01 -0.12699E-01 -0.12843E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.289E-02 predicted gradient component= 0.1650676040E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1269894565E-01 0.2893170910E-02 0.5489233520E-01 after 1091 steps, step: 0.0006761914 D,D2,D3,E+,E-,E,RMS= -0.12757E-01 -0.12704E-01 -0.12810E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.331E-02 predicted gradient component= 0.1651210368E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1270364417E-01 0.3305842582E-02 0.3698561073E-01 after 1092 steps, step: 0.0005987637 D,D2,D3,E+,E-,E,RMS= -0.12770E-01 -0.12707E-01 -0.12832E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.668E-02 predicted gradient component= 0.1650892045E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1270743084E-01 0.6683934573E-02 0.2979890824E-01 after 1093 steps, step: 0.0014470941 D,D2,D3,E+,E-,E,RMS= -0.12786E-01 -0.12715E-01 -0.12857E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.280E-02 predicted gradient component= 0.1652881565E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1271450379E-01 0.2796683161E-02 0.5562892213E-01 after 1094 steps, step: 0.0000627361 D,D2,D3,E+,E-,E,RMS= -0.12795E-01 -0.12719E-01 -0.12870E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.279E-02 predicted gradient component= 0.1652870196E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1271917026E-01 0.2789902131E-02 0.3668852694E-01 after 1095 steps, step: 0.0001949953 D,D2,D3,E+,E-,E,RMS= -0.12780E-01 -0.12725E-01 -0.12836E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.323E-02 predicted gradient component= 0.1654677817E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1272470386E-01 0.3227572904E-02 0.4348706128E-01 after 1096 steps, step: 0.0006393670 D,D2,D3,E+,E-,E,RMS= -0.12841E-01 -0.12721E-01 -0.12960E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.129E-01 predicted gradient component= 0.1652097126E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1272122590E-01 0.1287871770E-01 0.2733981540E-01 after 1097 steps, step: 0.0017667252 D,D2,D3,E+,E-,E,RMS= -0.12807E-01 -0.12737E-01 -0.12877E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.316E-02 predicted gradient component= 0.1652324499E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1273663658E-01 0.3162606338E-02 0.1209948638 after 1098 steps, step: 0.0001156567 D,D2,D3,E+,E-,E,RMS= -0.12800E-01 -0.12740E-01 -0.12859E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.229E-02 predicted gradient component= 0.1653211257E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1274016195E-01 0.2288116111E-02 0.2767131351E-01 after 1099 steps, step: 0.0003184873 D,D2,D3,E+,E-,E,RMS= -0.12867E-01 -0.12747E-01 -0.12987E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.322E-02 predicted gradient component= 0.1650698778E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1274654594E-01 0.3223437943E-02 0.5008411874E-01 after 1100 steps, step: 0.0011033633 D,D2,D3,E+,E-,E,RMS= -0.12829E-01 -0.12754E-01 -0.12904E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.449E-02 predicted gradient component= 0.1654711923E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1275431133E-01 0.4488768848E-02 0.6088443642E-01 after 1101 steps, step: 0.0013207729 D,D2,D3,E+,E-,E,RMS= -0.12854E-01 -0.12764E-01 -0.12944E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.501E-02 predicted gradient component= 0.1655041615E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1276426609E-01 0.5014514088E-02 0.7798926775E-01 after 1102 steps, step: 0.0029006585 D,D2,D3,E+,E-,E,RMS= -0.12853E-01 -0.12772E-01 -0.12934E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.341E-02 predicted gradient component= 0.1654007065E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1277232537E-01 0.3410666498E-02 0.6309955934E-01 after 1103 steps, step: 0.0005902145 D,D2,D3,E+,E-,E,RMS= -0.12839E-01 -0.12780E-01 -0.12899E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.383E-02 predicted gradient component= 0.1657156190E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1277970999E-01 0.3831701611E-02 0.5778391725E-01 after 1104 steps, step: 0.0004942363 D,D2,D3,E+,E-,E,RMS= -0.12856E-01 -0.12787E-01 -0.12924E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.627E-02 predicted gradient component= 0.1657770099E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1278731257E-01 0.6274950054E-02 0.5945412337E-01 after 1105 steps, step: 0.0013529840 D,D2,D3,E+,E-,E,RMS= -0.12907E-01 -0.12797E-01 -0.13017E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.362E-02 predicted gradient component= 0.1660396265E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1279689784E-01 0.3621018004E-02 0.7490304912E-01 after 1106 steps, step: 0.0013985629 D,D2,D3,E+,E-,E,RMS= -0.12891E-01 -0.12804E-01 -0.12978E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.329E-02 predicted gradient component= 0.1657087978E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1280400846E-01 0.3290429630E-02 0.5553428929E-01 after 1107 steps, step: 0.0009309786 D,D2,D3,E+,E-,E,RMS= -0.12942E-01 -0.12813E-01 -0.13071E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.654E-02 predicted gradient component= 0.1660259841E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1281276468E-01 0.6542839156E-02 0.6833987714E-01 after 1108 steps, step: 0.0025831541 D,D2,D3,E+,E-,E,RMS= -0.12893E-01 -0.12823E-01 -0.12964E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.468E-02 predicted gradient component= 0.1659350346E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1282292365E-01 0.4677617380E-02 0.7922504829E-01 after 1109 steps, step: 0.0011741389 D,D2,D3,E+,E-,E,RMS= -0.12938E-01 -0.12832E-01 -0.13045E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.477E-02 predicted gradient component= 0.1661589977E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1283166701E-01 0.4767649770E-02 0.6813889153E-01 after 1110 steps, step: 0.0007392146 D,D2,D3,E+,E-,E,RMS= -0.12926E-01 -0.12852E-01 -0.12999E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.789E-02 predicted gradient component= 0.1662567684E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1285244489E-01 0.7886885145E-02 0.1616648300 after 1111 steps, step: 0.0040050166 D,D2,D3,E+,E-,E,RMS= -0.12968E-01 -0.12848E-01 -0.13089E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.134E-01 predicted gradient component= 0.1663772764E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1284755867E-01 0.1342563967E-01 0.3803227348E-01 after 1112 steps, step: 0.0038904016 D,D2,D3,E+,E-,E,RMS= -0.12924E-01 -0.12867E-01 -0.12981E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.346E-02 predicted gradient component= 0.1661942406E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1286663085E-01 0.3464662279E-02 0.1482297487 after 1113 steps, step: 0.0017163050 D,D2,D3,E+,E-,E,RMS= -0.12949E-01 -0.12871E-01 -0.13027E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.261E-02 predicted gradient component= 0.1664170668E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1287091137E-01 0.2607039756E-02 0.3325734717E-01 after 1114 steps, step: 0.0002828514 D,D2,D3,E+,E-,E,RMS= -0.12972E-01 -0.12882E-01 -0.13061E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.344E-02 predicted gradient component= 0.1663693183E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1288246638E-01 0.3435619380E-02 0.8969561770E-01 after 1115 steps, step: 0.0022591150 D,D2,D3,E+,E-,E,RMS= -0.12940E-01 -0.12890E-01 -0.12990E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.443E-02 predicted gradient component= 0.1664739102E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1289015313E-01 0.4433752435E-02 0.5963272478E-01 after 1116 steps, step: 0.0018848603 D,D2,D3,E+,E-,E,RMS= -0.13017E-01 -0.12899E-01 -0.13134E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.424E-02 predicted gradient component= 0.1668104233E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1289940283E-01 0.4242148648E-02 0.7170643359E-01 after 1117 steps, step: 0.0040556343 D,D2,D3,E+,E-,E,RMS= -0.12993E-01 -0.12907E-01 -0.13080E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.303E-02 predicted gradient component= 0.1667990546E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1290680521E-01 0.3033283692E-02 0.5735258392E-01 after 1118 steps, step: 0.0007166681 D,D2,D3,E+,E-,E,RMS= -0.13029E-01 -0.12916E-01 -0.13141E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.391E-02 predicted gradient component= 0.1668934146E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1291572886E-01 0.3911320909E-02 0.6909131086E-01 after 1119 steps, step: 0.0011619882 D,D2,D3,E+,E-,E,RMS= -0.13022E-01 -0.12924E-01 -0.13121E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.736E-02 predicted gradient component= 0.1668365712E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1292358754E-01 0.7359192936E-02 0.6080878300E-01 after 1120 steps, step: 0.0023658461 D,D2,D3,E+,E-,E,RMS= -0.12997E-01 -0.12935E-01 -0.13060E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.416E-02 predicted gradient component= 0.1672583494E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1293457488E-01 0.4157029854E-02 0.8494551693E-01 after 1121 steps, step: 0.0019370568 D,D2,D3,E+,E-,E,RMS= -0.13022E-01 -0.12945E-01 -0.13099E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.349E-02 predicted gradient component= 0.1672128747E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1294536400E-01 0.3488290924E-02 0.8334353575E-01 after 1122 steps, step: 0.0024123432 D,D2,D3,E+,E-,E,RMS= -0.13028E-01 -0.12954E-01 -0.13102E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.524E-02 predicted gradient component= 0.1672128747E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1295352978E-01 0.5235109420E-02 0.6303901972E-01 after 1123 steps, step: 0.0026854688 D,D2,D3,E+,E-,E,RMS= -0.13045E-01 -0.12962E-01 -0.13127E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.469E-02 predicted gradient component= 0.1675766725E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1296231370E-01 0.4693168428E-02 0.6776507096E-01 after 1124 steps, step: 0.0026155333 D,D2,D3,E+,E-,E,RMS= -0.13028E-01 -0.12969E-01 -0.13086E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.313E-02 predicted gradient component= 0.1674459327E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1296924009E-01 0.3134737825E-02 0.5340626573E-01 after 1125 steps, step: 0.0007579262 D,D2,D3,E+,E-,E,RMS= -0.13106E-01 -0.12977E-01 -0.13235E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.397E-02 predicted gradient component= 0.1674300165E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1297701402E-01 0.3971831575E-02 0.5990538347E-01 after 1126 steps, step: 0.0011612428 D,D2,D3,E+,E-,E,RMS= -0.13060E-01 -0.12982E-01 -0.13139E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.468E-02 predicted gradient component= 0.1676414740E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1298206852E-01 0.4683201843E-02 0.3893449080E-01 after 1127 steps, step: 0.0010773961 D,D2,D3,E+,E-,E,RMS= -0.13119E-01 -0.12987E-01 -0.13250E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.383E-02 predicted gradient component= 0.1677960881E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1298675680E-01 0.3827936173E-02 0.3610045148E-01 after 1128 steps, step: 0.0003912707 D,D2,D3,E+,E-,E,RMS= -0.13099E-01 -0.12997E-01 -0.13202E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.642E-02 predicted gradient component= 0.1676414740E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1299667087E-01 0.6423783580E-02 0.7628159347E-01 after 1129 steps, step: 0.0024766037 D,D2,D3,E+,E-,E,RMS= -0.13097E-01 -0.13003E-01 -0.13191E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.518E-02 predicted gradient component= 0.1678779427E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1300253180E-01 0.5178713179E-02 0.4507531627E-01 after 1130 steps, step: 0.0011253121 D,D2,D3,E+,E-,E,RMS= -0.13116E-01 -0.13006E-01 -0.13225E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.345E-02 predicted gradient component= 0.1678643002E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1300642592E-01 0.3449908941E-02 0.2994000223E-01 after 1131 steps, step: 0.0000515507 D,D2,D3,E+,E-,E,RMS= -0.13088E-01 -0.13017E-01 -0.13158E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.256E-02 predicted gradient component= 0.1677960881E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1301728324E-01 0.2558792085E-02 0.8340696262E-01 after 1132 steps, step: 0.0012495036 D,D2,D3,E+,E-,E,RMS= -0.13117E-01 -0.13025E-01 -0.13208E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.363E-02 predicted gradient component= 0.1680189143E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1302532407E-01 0.3630097119E-02 0.6173221499E-01 after 1133 steps, step: 0.0020991412 D,D2,D3,E+,E-,E,RMS= -0.13119E-01 -0.13028E-01 -0.13211E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.112E-01 predicted gradient component= 0.1683076789E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1302828816E-01 0.1116216493E-01 0.2275121635E-01 after 1134 steps, step: 0.0038158829 D,D2,D3,E+,E-,E,RMS= -0.13155E-01 -0.13042E-01 -0.13268E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.311E-02 predicted gradient component= 0.1683554274E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304173721E-01 0.3112075645E-02 0.1031231383 after 1135 steps, step: 0.0011494019 D,D2,D3,E+,E-,E,RMS= -0.13139E-01 -0.13046E-01 -0.13233E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.209E-02 predicted gradient component= 0.1679586603E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304562078E-01 0.2093785069E-02 0.2976913197E-01 after 1136 steps, step: 0.0003667737 D,D2,D3,E+,E-,E,RMS= -0.13106E-01 -0.13050E-01 -0.13162E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.251E-02 predicted gradient component= 0.1681212325E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1304983221E-01 0.2505294412E-02 0.3227192511E-01 after 1137 steps, step: 0.0009290339 D,D2,D3,E+,E-,E,RMS= -0.13139E-01 -0.13053E-01 -0.13224E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.674E-02 predicted gradient component= 0.1682838047E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1305303151E-01 0.6740728301E-02 0.2451003713E-01 after 1138 steps, step: 0.0013600850 D,D2,D3,E+,E-,E,RMS= -0.13109E-01 -0.13059E-01 -0.13158E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.343E-02 predicted gradient component= 0.1684099971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1305885496E-01 0.3427727860E-02 0.4459386901E-01 after 1139 steps, step: 0.0006801290 D,D2,D3,E+,E-,E,RMS= -0.13186E-01 -0.13065E-01 -0.13307E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.253E-02 predicted gradient component= 0.1683702067E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1306508674E-01 0.2531979852E-02 0.4769798201E-01 after 1140 steps, step: 0.0011501016 D,D2,D3,E+,E-,E,RMS= -0.13179E-01 -0.13069E-01 -0.13288E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.307E-02 predicted gradient component= 0.1681848971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1306923187E-01 0.3067762151E-02 0.3171671269E-01 after 1141 steps, step: 0.0009228788 D,D2,D3,E+,E-,E,RMS= -0.13127E-01 -0.13076E-01 -0.13178E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.765E-02 predicted gradient component= 0.1683508799E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1307582622E-01 0.7645723889E-02 0.5043158603E-01 after 1142 steps, step: 0.0022505021 D,D2,D3,E+,E-,E,RMS= -0.13189E-01 -0.13085E-01 -0.13292E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.372E-02 predicted gradient component= 0.1684929885E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1308485256E-01 0.3717039900E-02 0.6898311764E-01 after 1143 steps, step: 0.0014142862 D,D2,D3,E+,E-,E,RMS= -0.13135E-01 -0.13090E-01 -0.13180E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.263E-02 predicted gradient component= 0.1685373263E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1309020097E-01 0.2632045855E-02 0.4085815731E-01 after 1144 steps, step: 0.0006072172 D,D2,D3,E+,E-,E,RMS= -0.13125E-01 -0.13095E-01 -0.13154E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.321E-02 predicted gradient component= 0.1687942586E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1309535421E-01 0.3205421408E-02 0.3935160839E-01 after 1145 steps, step: 0.0007974107 D,D2,D3,E+,E-,E,RMS= -0.13207E-01 -0.13099E-01 -0.13315E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.797E-02 predicted gradient component= 0.1687624263E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1309898464E-01 0.7969647547E-02 0.2771537117E-01 after 1146 steps, step: 0.0015382274 D,D2,D3,E+,E-,E,RMS= -0.13199E-01 -0.13106E-01 -0.13293E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.339E-02 predicted gradient component= 0.1686987616E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1310568394E-01 0.3390653374E-02 0.5111753135E-01 after 1147 steps, step: 0.0003290555 D,D2,D3,E+,E-,E,RMS= -0.13198E-01 -0.13110E-01 -0.13285E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.219E-02 predicted gradient component= 0.1688852080E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1310994696E-01 0.2194842443E-02 0.3251746240E-01 after 1148 steps, step: 0.0005656085 D,D2,D3,E+,E-,E,RMS= -0.13164E-01 -0.13113E-01 -0.13214E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.265E-02 predicted gradient component= 0.1688522389E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1311285009E-01 0.2653354571E-02 0.2213955823E-01 after 1149 steps, step: 0.0006102661 D,D2,D3,E+,E-,E,RMS= -0.13206E-01 -0.13121E-01 -0.13292E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.391E-02 predicted gradient component= 0.1688181328E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1312050043E-01 0.3910259630E-02 0.5830828039E-01 after 1150 steps, step: 0.0013075855 D,D2,D3,E+,E-,E,RMS= -0.13248E-01 -0.13124E-01 -0.13372E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.918E-02 predicted gradient component= 0.1688295015E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1312350236E-01 0.9181009127E-02 0.2287447751E-01 after 1151 steps, step: 0.0027199465 D,D2,D3,E+,E-,E,RMS= -0.13246E-01 -0.13134E-01 -0.13358E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.327E-02 predicted gradient component= 0.1688124485E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1313367587E-01 0.3269726343E-02 0.7746124388E-01 after 1152 steps, step: 0.0000857463 D,D2,D3,E+,E-,E,RMS= -0.13216E-01 -0.13138E-01 -0.13295E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.299E-02 predicted gradient component= 0.1688113116E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1313765388E-01 0.2986604368E-02 0.3027947132E-01 after 1153 steps, step: 0.0000639955 D,D2,D3,E+,E-,E,RMS= -0.13216E-01 -0.13145E-01 -0.13287E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.351E-02 predicted gradient component= 0.1688749762E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1314500404E-01 0.3513949493E-02 0.5591600680E-01 after 1154 steps, step: 0.0007267455 D,D2,D3,E+,E-,E,RMS= -0.13253E-01 -0.13150E-01 -0.13356E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.993E-02 predicted gradient component= 0.1690432327E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1315001109E-01 0.9931432843E-02 0.3807634636E-01 after 1155 steps, step: 0.0022102491 D,D2,D3,E+,E-,E,RMS= -0.13228E-01 -0.13161E-01 -0.13296E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.374E-02 predicted gradient component= 0.1690864337E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1316061549E-01 0.3737213636E-02 0.8057677974E-01 after 1156 steps, step: 0.0007840431 D,D2,D3,E+,E-,E,RMS= -0.13236E-01 -0.13166E-01 -0.13306E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.257E-02 predicted gradient component= 0.1691398666E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1316559816E-01 0.2573162217E-02 0.3784613368E-01 after 1157 steps, step: 0.0009006225 D,D2,D3,E+,E-,E,RMS= -0.13260E-01 -0.13170E-01 -0.13349E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.333E-02 predicted gradient component= 0.1691967100E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1317035214E-01 0.3331697879E-02 0.3609610372E-01 after 1158 steps, step: 0.0012931623 D,D2,D3,E+,E-,E,RMS= -0.13273E-01 -0.13180E-01 -0.13367E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.547E-02 predicted gradient component= 0.1695582341E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1317952275E-01 0.5470656091E-02 0.6958226062E-01 after 1159 steps, step: 0.0022090484 D,D2,D3,E+,E-,E,RMS= -0.13227E-01 -0.13189E-01 -0.13264E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.524E-02 predicted gradient component= 0.1696002982E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1318944519E-01 0.5242944283E-02 0.7523014300E-01 after 1160 steps, step: 0.0037396409 D,D2,D3,E+,E-,E,RMS= -0.13246E-01 -0.13197E-01 -0.13295E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.297E-02 predicted gradient component= 0.1694718321E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1319677410E-01 0.2965632889E-02 0.5553563859E-01 after 1161 steps, step: 0.0008727389 D,D2,D3,E+,E-,E,RMS= -0.13320E-01 -0.13203E-01 -0.13436E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.338E-02 predicted gradient component= 0.1693649665E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1320267649E-01 0.3379998845E-02 0.4470601370E-01 after 1162 steps, step: 0.0003905190 D,D2,D3,E+,E-,E,RMS= -0.13290E-01 -0.13211E-01 -0.13369E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.435E-02 predicted gradient component= 0.1694775165E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1321147075E-01 0.4354156008E-02 0.6656531037E-01 after 1163 steps, step: 0.0013445815 D,D2,D3,E+,E-,E,RMS= -0.13317E-01 -0.13217E-01 -0.13417E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.669E-02 predicted gradient component= 0.1696423624E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1321678776E-01 0.6690482622E-02 0.4022921125E-01 after 1164 steps, step: 0.0018727509 D,D2,D3,E+,E-,E,RMS= -0.13325E-01 -0.13224E-01 -0.13426E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.271E-02 predicted gradient component= 0.1695525498E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1322444300E-01 0.2713149299E-02 0.5788709010E-01 after 1165 steps, step: 0.0001805184 D,D2,D3,E+,E-,E,RMS= -0.13338E-01 -0.13229E-01 -0.13447E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.271E-02 predicted gradient component= 0.1694036200E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1322852307E-01 0.2714189090E-02 0.3084296675E-01 after 1166 steps, step: 0.0003880018 D,D2,D3,E+,E-,E,RMS= -0.13340E-01 -0.13234E-01 -0.13447E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.342E-02 predicted gradient component= 0.1698685992E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1323422705E-01 0.3416190499E-02 0.4310019952E-01 after 1167 steps, step: 0.0009253014 D,D2,D3,E+,E-,E,RMS= -0.13312E-01 -0.13237E-01 -0.13386E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.967E-02 predicted gradient component= 0.1698094820E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1323728959E-01 0.9672753906E-02 0.2313571518E-01 after 1168 steps, step: 0.0024374903 D,D2,D3,E+,E-,E,RMS= -0.13345E-01 -0.13248E-01 -0.13442E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.323E-02 predicted gradient component= 0.1696832896E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1324805507E-01 0.3229995982E-02 0.8126084495E-01 after 1169 steps, step: 0.0004840467 D,D2,D3,E+,E-,E,RMS= -0.13335E-01 -0.13253E-01 -0.13417E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.269E-02 predicted gradient component= 0.1698026608E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1325251169E-01 0.2689088234E-02 0.3362848028E-01 after 1170 steps, step: 0.0004574860 D,D2,D3,E+,E-,E,RMS= -0.13356E-01 -0.13258E-01 -0.13453E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.322E-02 predicted gradient component= 0.1697628704E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1325847420E-01 0.3223108883E-02 0.4497131780E-01 after 1171 steps, step: 0.0011577887 D,D2,D3,E+,E-,E,RMS= -0.13358E-01 -0.13264E-01 -0.13451E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.665E-02 predicted gradient component= 0.1700084340E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1326426360E-01 0.6650493006E-02 0.4364658168E-01 after 1172 steps, step: 0.0017796448 D,D2,D3,E+,E-,E,RMS= -0.13365E-01 -0.13272E-01 -0.13457E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.322E-02 predicted gradient component= 0.1700072971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1327171963E-01 0.3216685570E-02 0.5617983650E-01 after 1173 steps, step: 0.0011130886 D,D2,D3,E+,E-,E,RMS= -0.13380E-01 -0.13277E-01 -0.13484E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.275E-02 predicted gradient component= 0.1699947916E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1327694141E-01 0.2753599336E-02 0.3932971641E-01 after 1174 steps, step: 0.0007872818 D,D2,D3,E+,E-,E,RMS= -0.13355E-01 -0.13283E-01 -0.13426E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.377E-02 predicted gradient component= 0.1700027497E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1328265052E-01 0.3766392196E-02 0.4298167251E-01 after 1175 steps, step: 0.0010784508 D,D2,D3,E+,E-,E,RMS= -0.13352E-01 -0.13289E-01 -0.13415E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.658E-02 predicted gradient component= 0.1700482244E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1328910188E-01 0.6575259638E-02 0.4854628357E-01 after 1176 steps, step: 0.0019975103 D,D2,D3,E+,E-,E,RMS= -0.13402E-01 -0.13296E-01 -0.13508E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.315E-02 predicted gradient component= 0.1701198471E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1329617887E-01 0.3145563995E-02 0.5322568935E-01 after 1177 steps, step: 0.0007114717 D,D2,D3,E+,E-,E,RMS= -0.13378E-01 -0.13300E-01 -0.13455E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.235E-02 predicted gradient component= 0.1700482244E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1330044465E-01 0.2353317031E-02 0.3207245403E-01 after 1178 steps, step: 0.0004756672 D,D2,D3,E+,E-,E,RMS= -0.13372E-01 -0.13304E-01 -0.13440E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.261E-02 predicted gradient component= 0.1701096153E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1330350553E-01 0.2605602340E-02 0.2300806315E-01 after 1179 steps, step: 0.0004577471 D,D2,D3,E+,E-,E,RMS= -0.13390E-01 -0.13306E-01 -0.13475E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.711E-02 predicted gradient component= 0.1702096597E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1330556333E-01 0.7108476264E-02 0.1546575959E-01 after 1180 steps, step: 0.0012708853 D,D2,D3,E+,E-,E,RMS= -0.13391E-01 -0.13311E-01 -0.13472E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.262E-02 predicted gradient component= 0.1702869667E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1331115397E-01 0.2617318824E-02 0.4199966555E-01 after 1181 steps, step: 0.0001228226 D,D2,D3,E+,E-,E,RMS= -0.13373E-01 -0.13314E-01 -0.13432E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.207E-02 predicted gradient component= 0.1702755981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1331390050E-01 0.2074124380E-02 0.2062905218E-01 after 1182 steps, step: 0.0002305988 D,D2,D3,E+,E-,E,RMS= -0.13440E-01 -0.13317E-01 -0.13562E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.270E-02 predicted gradient component= 0.1701789643E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1331719795E-01 0.2701009565E-02 0.2476084607E-01 after 1183 steps, step: 0.0005408841 D,D2,D3,E+,E-,E,RMS= -0.13425E-01 -0.13323E-01 -0.13527E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.377E-02 predicted gradient component= 0.1704529495E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1332343927E-01 0.3766697408E-02 0.4684462988E-01 after 1184 steps, step: 0.0010032125 D,D2,D3,E+,E-,E,RMS= -0.13404E-01 -0.13328E-01 -0.13480E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.585E-02 predicted gradient component= 0.1703597263E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1332812870E-01 0.5851545176E-02 0.3518444043E-01 after 1185 steps, step: 0.0018940019 D,D2,D3,E+,E-,E,RMS= -0.13366E-01 -0.13334E-01 -0.13398E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.260E-02 predicted gradient component= 0.1704313490E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1333384891E-01 0.2595174130E-02 0.4289995659E-01 after 1186 steps, step: 0.0001216019 D,D2,D3,E+,E-,E,RMS= -0.13496E-01 -0.13337E-01 -0.13655E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.264E-02 predicted gradient component= 0.1705950581E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1333689272E-01 0.2640939917E-02 0.2282247583E-01 after 1187 steps, step: 0.0000719230 D,D2,D3,E+,E-,E,RMS= -0.13404E-01 -0.13342E-01 -0.13466E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.288E-02 predicted gradient component= 0.1703597263E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1334201037E-01 0.2877337630E-02 0.3835743452E-01 after 1188 steps, step: 0.0006089009 D,D2,D3,E+,E-,E,RMS= -0.13481E-01 -0.13340E-01 -0.13623E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.104E-01 predicted gradient component= 0.1707223873E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1333992697E-01 0.1040237458E-01 0.1561782299E-01 after 1189 steps, step: 0.0015925785 D,D2,D3,E+,E-,E,RMS= -0.13496E-01 -0.13350E-01 -0.13641E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.275E-02 predicted gradient component= 0.1704870556E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1335032475E-01 0.2754967160E-02 0.7788411196E-01 after 1190 steps, step: 0.0000606788 D,D2,D3,E+,E-,E,RMS= -0.13426E-01 -0.13353E-01 -0.13500E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.206E-02 predicted gradient component= 0.1706234798E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1335293131E-01 0.2057165285E-02 0.1952054043E-01 after 1191 steps, step: 0.0003587281 D,D2,D3,E+,E-,E,RMS= -0.13408E-01 -0.13358E-01 -0.13458E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.269E-02 predicted gradient component= 0.1706109742E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1335759857E-01 0.2691141523E-02 0.3494085064E-01 after 1192 steps, step: 0.0011739401 D,D2,D3,E+,E-,E,RMS= -0.13472E-01 -0.13363E-01 -0.13582E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.431E-02 predicted gradient component= 0.1705564046E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1336294187E-01 0.4309023447E-02 0.3998589343E-01 after 1193 steps, step: 0.0014042344 D,D2,D3,E+,E-,E,RMS= -0.13474E-01 -0.13370E-01 -0.13578E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.292E-02 predicted gradient component= 0.1705132036E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1337018439E-01 0.2918011364E-02 0.5416920769E-01 after 1194 steps, step: 0.0022372294 D,D2,D3,E+,E-,E,RMS= -0.13480E-01 -0.13376E-01 -0.13583E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.269E-02 predicted gradient component= 0.1706371222E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1337601538E-01 0.2686801293E-02 0.4359288688E-01 after 1195 steps, step: 0.0009194220 D,D2,D3,E+,E-,E,RMS= -0.13461E-01 -0.13383E-01 -0.13540E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.591E-02 predicted gradient component= 0.1709179287E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1338294102E-01 0.5914971287E-02 0.5174978829E-01 after 1196 steps, step: 0.0019933171 D,D2,D3,E+,E-,E,RMS= -0.13473E-01 -0.13390E-01 -0.13557E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.332E-02 predicted gradient component= 0.1705768682E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1338971774E-01 0.3320939072E-02 0.5061135878E-01 after 1197 steps, step: 0.0004687897 D,D2,D3,E+,E-,E,RMS= -0.13518E-01 -0.13394E-01 -0.13642E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.303E-02 predicted gradient component= 0.1707030606E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1339388922E-01 0.3033366566E-02 0.3114466468E-01 after 1198 steps, step: 0.0000994103 D,D2,D3,E+,E-,E,RMS= -0.13502E-01 -0.13401E-01 -0.13604E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.553E-02 predicted gradient component= 0.1708826858E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1340089835E-01 0.5533857027E-02 0.5230342839E-01 after 1199 steps, step: 0.0005895641 D,D2,D3,E+,E-,E,RMS= -0.13512E-01 -0.13406E-01 -0.13618E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.390E-02 predicted gradient component= 0.1707212505E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1340629559E-01 0.3896771495E-02 0.4025896421E-01 after 1200 steps, step: 0.0007158932 D,D2,D3,E+,E-,E,RMS= -0.13458E-01 -0.13410E-01 -0.13506E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.291E-02 predicted gradient component= 0.1710066044E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1340977247E-01 0.2905589205E-02 0.2592795160E-01 after 1201 steps, step: 0.0003353483 D,D2,D3,E+,E-,E,RMS= -0.13512E-01 -0.13418E-01 -0.13607E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.344E-02 predicted gradient component= 0.1709940989E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1341782839E-01 0.3440987191E-02 0.6003894431E-01 after 1202 steps, step: 0.0020797549 D,D2,D3,E+,E-,E,RMS= -0.13526E-01 -0.13421E-01 -0.13630E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.458E-02 predicted gradient component= 0.1709895514E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1342117345E-01 0.4581805037E-02 0.2492378201E-01 after 1203 steps, step: 0.0010234570 D,D2,D3,E+,E-,E,RMS= -0.13525E-01 -0.13424E-01 -0.13626E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.336E-02 predicted gradient component= 0.1709759090E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1342446124E-01 0.3364286932E-02 0.2449101860E-01 after 1204 steps, step: 0.0002220161 D,D2,D3,E+,E-,E,RMS= -0.13537E-01 -0.13435E-01 -0.13639E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.290E-02 predicted gradient component= 0.1710145625E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1343527940E-01 0.2896141285E-02 0.8052053236E-01 after 1205 steps, step: 0.0020252583 D,D2,D3,E+,E-,E,RMS= -0.13556E-01 -0.13440E-01 -0.13672E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.382E-02 predicted gradient component= 0.1712430731E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1343991822E-01 0.3818962080E-02 0.3451525615E-01 after 1206 steps, step: 0.0010377537 D,D2,D3,E+,E-,E,RMS= -0.13566E-01 -0.13451E-01 -0.13681E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.346E-02 predicted gradient component= 0.1711430286E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1345103671E-01 0.3461340789E-02 0.8265895461E-01 after 1207 steps, step: 0.0024416972 D,D2,D3,E+,E-,E,RMS= -0.13502E-01 -0.13440E-01 -0.13565E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.187E-01 predicted gradient component= 0.1713726760E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1344020460E-01 0.1873002553E-01 0.8059481423E-01 after 1208 steps, step: 0.0045123766 D,D2,D3,E+,E-,E,RMS= -0.13540E-01 -0.13473E-01 -0.13608E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.452E-02 predicted gradient component= 0.1713965503E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1347263238E-01 0.4518233605E-02 0.2406936937 after 1209 steps, step: 0.0007670216 D,D2,D3,E+,E-,E,RMS= -0.13601E-01 -0.13479E-01 -0.13724E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.245E-02 predicted gradient component= 0.1714477094E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1347875248E-01 0.2445009738E-02 0.4540553155E-01 after 1210 steps, step: 0.0001092952 D,D2,D3,E+,E-,E,RMS= -0.13591E-01 -0.13487E-01 -0.13696E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.343E-02 predicted gradient component= 0.1713613074E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1348678917E-01 0.3433230133E-02 0.5958937666E-01 after 1211 steps, step: 0.0006823624 D,D2,D3,E+,E-,E,RMS= -0.13542E-01 -0.13495E-01 -0.13590E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.471E-02 predicted gradient component= 0.1715591225E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1349474829E-01 0.4706223523E-02 0.5897937062E-01 after 1212 steps, step: 0.0008336974 D,D2,D3,E+,E-,E,RMS= -0.13553E-01 -0.13503E-01 -0.13604E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.438E-02 predicted gradient component= 0.1713556230E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1350275011E-01 0.4384411502E-02 0.5926067637E-01 after 1213 steps, step: 0.0013680399 D,D2,D3,E+,E-,E,RMS= -0.13578E-01 -0.13508E-01 -0.13648E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.256E-02 predicted gradient component= 0.1714261089E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1350810403E-01 0.2558426133E-02 0.3963487587E-01 after 1214 steps, step: 0.0001404057 D,D2,D3,E+,E-,E,RMS= -0.13589E-01 -0.13513E-01 -0.13665E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.343E-02 predicted gradient component= 0.1715886810E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1351298045E-01 0.3425625663E-02 0.3608691845E-01 after 1215 steps, step: 0.0001444478 D,D2,D3,E+,E-,E,RMS= -0.13656E-01 -0.13521E-01 -0.13791E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.449E-02 predicted gradient component= 0.1715409326E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1352065235E-01 0.4486571886E-02 0.5674212274E-01 after 1216 steps, step: 0.0005287453 D,D2,D3,E+,E-,E,RMS= -0.13635E-01 -0.13526E-01 -0.13744E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.746E-02 predicted gradient component= 0.1718296971E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1352639744E-01 0.7456652925E-02 0.4247317036E-01 after 1217 steps, step: 0.0011056879 D,D2,D3,E+,E-,E,RMS= -0.13574E-01 -0.13536E-01 -0.13612E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.276E-02 predicted gradient component= 0.1715989129E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1353578528E-01 0.2762351985E-02 0.6935568124E-01 after 1218 steps, step: 0.0001857054 D,D2,D3,E+,E-,E,RMS= -0.13643E-01 -0.13540E-01 -0.13746E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.253E-02 predicted gradient component= 0.1716682618E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1354049105E-01 0.2529832119E-02 0.3475335100E-01 after 1219 steps, step: 0.0003133845 D,D2,D3,E+,E-,E,RMS= -0.13634E-01 -0.13545E-01 -0.13724E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.297E-02 predicted gradient component= 0.1716591669E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1354470504E-01 0.2966923127E-02 0.3111171912E-01 after 1220 steps, step: 0.0004591833 D,D2,D3,E+,E-,E,RMS= -0.13630E-01 -0.13545E-01 -0.13714E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.924E-02 predicted gradient component= 0.1715750386E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1354506977E-01 0.9237370191E-02 0.2692669106E-02 after 1221 steps, step: 0.0011146566 D,D2,D3,E+,E-,E,RMS= -0.13649E-01 -0.13554E-01 -0.13743E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.291E-02 predicted gradient component= 0.1716205134E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1355425148E-01 0.2913309764E-02 0.6774047116E-01 after 1222 steps, step: 0.0000592449 D,D2,D3,E+,E-,E,RMS= -0.13599E-01 -0.13558E-01 -0.13641E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.231E-02 predicted gradient component= 0.1718967724E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1355765943E-01 0.2307903623E-02 0.2513670650E-01 after 1223 steps, step: 0.0001613004 D,D2,D3,E+,E-,E,RMS= -0.13656E-01 -0.13563E-01 -0.13749E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.303E-02 predicted gradient component= 0.1716330189E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1356289454E-01 0.3034128751E-02 0.3859877404E-01 after 1224 steps, step: 0.0005483750 D,D2,D3,E+,E-,E,RMS= -0.13627E-01 -0.13569E-01 -0.13686E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.426E-02 predicted gradient component= 0.1717853593E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1356868864E-01 0.4259375632E-02 0.4270197455E-01 after 1225 steps, step: 0.0007303008 D,D2,D3,E+,E-,E,RMS= -0.13668E-01 -0.13573E-01 -0.13762E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.294E-02 predicted gradient component= 0.1714636255E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1357348638E-01 0.2937294192E-02 0.3534642346E-01 after 1226 steps, step: 0.0008300096 D,D2,D3,E+,E-,E,RMS= -0.13647E-01 -0.13576E-01 -0.13718E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.196E-02 predicted gradient component= 0.1716284714E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1357616695E-01 0.1963433922E-02 0.1974469733E-01 after 1227 steps, step: 0.0000486474 D,D2,D3,E+,E-,E,RMS= -0.13662E-01 -0.13580E-01 -0.13743E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.210E-02 predicted gradient component= 0.1716205134E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1358034268E-01 0.2095565521E-02 0.3074833138E-01 after 1228 steps, step: 0.0002691421 D,D2,D3,E+,E-,E,RMS= -0.13674E-01 -0.13584E-01 -0.13764E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.461E-02 predicted gradient component= 0.1719126885E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1358385235E-01 0.4614005992E-02 0.2583708202E-01 after 1229 steps, step: 0.0005254608 D,D2,D3,E+,E-,E,RMS= -0.13717E-01 -0.13588E-01 -0.13846E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.298E-02 predicted gradient component= 0.1717160103E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1358838444E-01 0.2983586714E-02 0.3335263685E-01 after 1230 steps, step: 0.0005098353 D,D2,D3,E+,E-,E,RMS= -0.13680E-01 -0.13593E-01 -0.13767E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.255E-02 predicted gradient component= 0.1717057785E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1359303255E-01 0.2554215158E-02 0.3419483385E-01 after 1231 steps, step: 0.0008138055 D,D2,D3,E+,E-,E,RMS= -0.13704E-01 -0.13596E-01 -0.13813E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.326E-02 predicted gradient component= 0.1718240128E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1359554545E-01 0.3262682668E-02 0.1848321230E-01 after 1232 steps, step: 0.0005950822 D,D2,D3,E+,E-,E,RMS= -0.13696E-01 -0.13598E-01 -0.13794E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.248E-02 predicted gradient component= 0.1720979981E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1359813234E-01 0.2478243609E-02 0.1902391669E-01 after 1233 steps, step: 0.0002061204 D,D2,D3,E+,E-,E,RMS= -0.13652E-01 -0.13604E-01 -0.13700E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.272E-02 predicted gradient component= 0.1718865406E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1360350431E-01 0.2716243576E-02 0.3948955892E-01 after 1234 steps, step: 0.0006721551 D,D2,D3,E+,E-,E,RMS= -0.13697E-01 -0.13606E-01 -0.13788E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.457E-02 predicted gradient component= 0.1717830855E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1360646890E-01 0.4574565982E-02 0.2178809666E-01 after 1235 steps, step: 0.0004762482 D,D2,D3,E+,E-,E,RMS= -0.13681E-01 -0.13610E-01 -0.13751E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.272E-02 predicted gradient component= 0.1717637588E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1361010734E-01 0.2716342103E-02 0.2673341881E-01 after 1236 steps, step: 0.0002363467 D,D2,D3,E+,E-,E,RMS= -0.13676E-01 -0.13615E-01 -0.13737E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.264E-02 predicted gradient component= 0.1717876330E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1361475455E-01 0.2642924046E-02 0.3413355815E-01 after 1237 steps, step: 0.0003769340 D,D2,D3,E+,E-,E,RMS= -0.13667E-01 -0.13618E-01 -0.13716E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.291E-02 predicted gradient component= 0.1719251941E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1361790380E-01 0.2909459219E-02 0.2312586506E-01 after 1238 steps, step: 0.0003160702 D,D2,D3,E+,E-,E,RMS= -0.13691E-01 -0.13619E-01 -0.13763E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.757E-02 predicted gradient component= 0.1719854481E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1361871461E-01 0.7566476254E-02 0.5953598121E-02 after 1239 steps, step: 0.0009290597 D,D2,D3,E+,E-,E,RMS= -0.13694E-01 -0.13625E-01 -0.13763E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.220E-02 predicted gradient component= 0.1720161436E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1362516615E-01 0.2199856543E-02 0.4735021516E-01 after 1240 steps, step: 0.0000501391 D,D2,D3,E+,E-,E,RMS= -0.13685E-01 -0.13627E-01 -0.13743E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.190E-02 predicted gradient component= 0.1718467502E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1362700350E-01 0.1896847643E-02 0.1348314215E-01 after 1241 steps, step: 0.0000485271 D,D2,D3,E+,E-,E,RMS= -0.13748E-01 -0.13630E-01 -0.13867E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.241E-02 predicted gradient component= 0.1719581633E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1363019559E-01 0.2406893998E-02 0.2341926684E-01 after 1242 steps, step: 0.0003004015 D,D2,D3,E+,E-,E,RMS= -0.13733E-01 -0.13633E-01 -0.13833E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.536E-02 predicted gradient component= 0.1720070486E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1363346626E-01 0.5363228124E-02 0.2398996231E-01 after 1243 steps, step: 0.0006117417 D,D2,D3,E+,E-,E,RMS= -0.13737E-01 -0.13638E-01 -0.13836E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.266E-02 predicted gradient component= 0.1719342890E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1363824553E-01 0.2655791419E-02 0.3504320199E-01 after 1244 steps, step: 0.0004514371 D,D2,D3,E+,E-,E,RMS= -0.13745E-01 -0.13643E-01 -0.13848E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.227E-02 predicted gradient component= 0.1718774456E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1364258132E-01 0.2266812445E-02 0.3178127342E-01 after 1245 steps, step: 0.0005681906 D,D2,D3,E+,E-,E,RMS= -0.13724E-01 -0.13647E-01 -0.13802E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.276E-02 predicted gradient component= 0.1721264198E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1364652451E-01 0.2764478083E-02 0.2889519594E-01 after 1246 steps, step: 0.0006406678 D,D2,D3,E+,E-,E,RMS= -0.13739E-01 -0.13648E-01 -0.13829E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.818E-02 predicted gradient component= 0.1718137810E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1364821954E-01 0.8180903004E-02 0.1241944533E-01 after 1247 steps, step: 0.0013436326 D,D2,D3,E+,E-,E,RMS= -0.13749E-01 -0.13656E-01 -0.13842E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.301E-02 predicted gradient component= 0.1722162324E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1365554473E-01 0.3005400447E-02 0.5364261854E-01 after 1248 steps, step: 0.0002193917 D,D2,D3,E+,E-,E,RMS= -0.13742E-01 -0.13659E-01 -0.13824E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.194E-02 predicted gradient component= 0.1721161880E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1365889364E-01 0.1938795251E-02 0.2451811958E-01 after 1249 steps, step: 0.0002142198 D,D2,D3,E+,E-,E,RMS= -0.13708E-01 -0.13662E-01 -0.13754E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.230E-02 predicted gradient component= 0.1719558895E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1366196407E-01 0.2296061671E-02 0.2247433110E-01 after 1250 steps, step: 0.0004460458 D,D2,D3,E+,E-,E,RMS= -0.13745E-01 -0.13666E-01 -0.13823E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.397E-02 predicted gradient component= 0.1721764420E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1366632534E-01 0.3974579485E-02 0.3191247409E-01 after 1251 steps, step: 0.0006695827 D,D2,D3,E+,E-,E,RMS= -0.13757E-01 -0.13671E-01 -0.13843E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.265E-02 predicted gradient component= 0.1719627107E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1367126044E-01 0.2654030292E-02 0.3609841755E-01 after 1252 steps, step: 0.0009655069 D,D2,D3,E+,E-,E,RMS= -0.13761E-01 -0.13675E-01 -0.13847E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.218E-02 predicted gradient component= 0.1720059117E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1367485359E-01 0.2179254031E-02 0.2627555851E-01 after 1253 steps, step: 0.0003938398 D,D2,D3,E+,E-,E,RMS= -0.13780E-01 -0.13681E-01 -0.13879E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.255E-02 predicted gradient component= 0.1721855369E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1368072711E-01 0.2545859487E-02 0.4293279418E-01 after 1254 steps, step: 0.0009767520 D,D2,D3,E+,E-,E,RMS= -0.13751E-01 -0.13683E-01 -0.13818E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.715E-02 predicted gradient component= 0.1723208243E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1368333873E-01 0.7150244475E-02 0.1908616846E-01 after 1255 steps, step: 0.0010043877 D,D2,D3,E+,E-,E,RMS= -0.13777E-01 -0.13689E-01 -0.13865E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.310E-02 predicted gradient component= 0.1722128218E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1368859929E-01 0.3098800577E-02 0.3843018455E-01 after 1256 steps, step: 0.0000332507 D,D2,D3,E+,E-,E,RMS= -0.13779E-01 -0.13692E-01 -0.13866E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.163E-02 predicted gradient component= 0.1722037268E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1369193185E-01 0.1630584326E-02 0.2433959091E-01 after 1257 steps, step: 0.0002494865 D,D2,D3,E+,E-,E,RMS= -0.13761E-01 -0.13694E-01 -0.13828E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.200E-02 predicted gradient component= 0.1721127774E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1369382178E-01 0.2000427786E-02 0.1380137008E-01 after 1258 steps, step: 0.0003476593 D,D2,D3,E+,E-,E,RMS= -0.13796E-01 -0.13699E-01 -0.13894E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.319E-02 predicted gradient component= 0.1720343334E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1369852149E-01 0.3187503151E-02 0.3430811051E-01 after 1259 steps, step: 0.0006099941 D,D2,D3,E+,E-,E,RMS= -0.13804E-01 -0.13700E-01 -0.13909E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.621E-02 predicted gradient component= 0.1723026344E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1369972077E-01 0.6213320732E-02 0.8754076921E-02 after 1260 steps, step: 0.0009884637 D,D2,D3,E+,E-,E,RMS= -0.13806E-01 -0.13704E-01 -0.13908E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.206E-02 predicted gradient component= 0.1723071819E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1370407558E-01 0.2060087787E-02 0.3177744921E-01 after 1261 steps, step: 0.0001961125 D,D2,D3,E+,E-,E,RMS= -0.13805E-01 -0.13705E-01 -0.13905E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.181E-02 predicted gradient component= 0.1723958576E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1370539251E-01 0.1809591061E-02 0.9608851592E-02 after 1262 steps, step: 0.0000486590 D,D2,D3,E+,E-,E,RMS= -0.13812E-01 -0.13708E-01 -0.13915E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.228E-02 predicted gradient component= 0.1722253273E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1370818990E-01 0.2281923590E-02 0.2040671061E-01 after 1263 steps, step: 0.0001435448 D,D2,D3,E+,E-,E,RMS= -0.13820E-01 -0.13712E-01 -0.13928E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.272E-02 predicted gradient component= 0.1723446985E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1371231044E-01 0.2718473525E-02 0.3004997532E-01 after 1264 steps, step: 0.0005080585 D,D2,D3,E+,E-,E,RMS= -0.13835E-01 -0.13714E-01 -0.13957E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.649E-02 predicted gradient component= 0.1724595222E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1371357342E-01 0.6487977879E-02 0.9209680509E-02 after 1265 steps, step: 0.0012310301 D,D2,D3,E+,E-,E,RMS= -0.13803E-01 -0.13720E-01 -0.13887E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.195E-02 predicted gradient component= 0.1723094556E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1371975838E-01 0.1951384665E-02 0.4508069548E-01 after 1266 steps, step: 0.0001581176 D,D2,D3,E+,E-,E,RMS= -0.13832E-01 -0.13722E-01 -0.13942E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.182E-02 predicted gradient component= 0.1725629772E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1372177460E-01 0.1824644942E-02 0.1469355340E-01 after 1267 steps, step: 0.0002077862 D,D2,D3,E+,E-,E,RMS= -0.13817E-01 -0.13726E-01 -0.13909E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.244E-02 predicted gradient component= 0.1722526122E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1372555201E-01 0.2443970681E-02 0.2752103303E-01 after 1268 steps, step: 0.0007226765 D,D2,D3,E+,E-,E,RMS= -0.13872E-01 -0.13725E-01 -0.14018E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.835E-02 predicted gradient component= 0.1723753940E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1372493380E-01 0.8346957821E-02 0.4504259819E-02 after 1269 steps, step: 0.0015893239 D,D2,D3,E+,E-,E,RMS= -0.13834E-01 -0.13732E-01 -0.13936E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.257E-02 predicted gradient component= 0.1724129106E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1373211462E-01 0.2565265964E-02 0.5229215413E-01 after 1270 steps, step: 0.0000529236 D,D2,D3,E+,E-,E,RMS= -0.13823E-01 -0.13735E-01 -0.13912E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.182E-02 predicted gradient component= 0.1723753940E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1373468287E-01 0.1817170517E-02 0.1869900119E-01 after 1271 steps, step: 0.0002958161 D,D2,D3,E+,E-,E,RMS= -0.13836E-01 -0.13738E-01 -0.13934E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.222E-02 predicted gradient component= 0.1722332854E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1373844127E-01 0.2217565849E-02 0.2735677614E-01 after 1272 steps, step: 0.0009038817 D,D2,D3,E+,E-,E,RMS= -0.13809E-01 -0.13743E-01 -0.13875E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.391E-02 predicted gradient component= 0.1725481980E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1374260284E-01 0.3908601514E-02 0.3028226796E-01 after 1273 steps, step: 0.0010409450 D,D2,D3,E+,E-,E,RMS= -0.13833E-01 -0.13748E-01 -0.13917E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.213E-02 predicted gradient component= 0.1724220056E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1374800508E-01 0.2129044199E-02 0.3929476233E-01 after 1274 steps, step: 0.0013935729 D,D2,D3,E+,E-,E,RMS= -0.13849E-01 -0.13752E-01 -0.13945E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.241E-02 predicted gradient component= 0.1727448762E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1375249318E-01 0.2413612564E-02 0.3263478268E-01 after 1275 steps, step: 0.0007903032 D,D2,D3,E+,E-,E,RMS= -0.13827E-01 -0.13756E-01 -0.13899E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.639E-02 predicted gradient component= 0.1728005827E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1375559067E-01 0.6385496083E-02 0.2251807204E-01 after 1276 steps, step: 0.0015604490 D,D2,D3,E+,E-,E,RMS= -0.13866E-01 -0.13761E-01 -0.13970E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.250E-02 predicted gradient component= 0.1725766197E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1376124342E-01 0.2500899142E-02 0.4107731327E-01 after 1277 steps, step: 0.0003197470 D,D2,D3,E+,E-,E,RMS= -0.13846E-01 -0.13764E-01 -0.13928E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.243E-02 predicted gradient component= 0.1725277343E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1376398470E-01 0.2426760408E-02 0.1991629573E-01 after 1278 steps, step: 0.0002327901 D,D2,D3,E+,E-,E,RMS= -0.13889E-01 -0.13769E-01 -0.14009E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.269E-02 predicted gradient component= 0.1728210464E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1376877630E-01 0.2690695107E-02 0.3480046481E-01 after 1279 steps, step: 0.0001811833 D,D2,D3,E+,E-,E,RMS= -0.13839E-01 -0.13771E-01 -0.13908E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.758E-02 predicted gradient component= 0.1725834409E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1377102515E-01 0.7580637396E-02 0.1633032538E-01 after 1280 steps, step: 0.0007675386 D,D2,D3,E+,E-,E,RMS= -0.13859E-01 -0.13777E-01 -0.13941E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.218E-02 predicted gradient component= 0.1726255050E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1377687658E-01 0.2181834037E-02 0.4247285524E-01 after 1281 steps, step: 0.0002688207 D,D2,D3,E+,E-,E,RMS= -0.13887E-01 -0.13779E-01 -0.13995E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.160E-02 predicted gradient component= 0.1726255050E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1377904601E-01 0.1604929822E-02 0.1574440922E-01 after 1282 steps, step: 0.0004212808 D,D2,D3,E+,E-,E,RMS= -0.13846E-01 -0.13782E-01 -0.13911E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.235E-02 predicted gradient component= 0.1724959020E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1378161829E-01 0.2354056464E-02 0.1866458189E-01 after 1283 steps, step: 0.0007672328 D,D2,D3,E+,E-,E,RMS= -0.13933E-01 -0.13785E-01 -0.14081E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.401E-02 predicted gradient component= 0.1726789378E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1378518372E-01 0.4012171651E-02 0.2586417598E-01 after 1284 steps, step: 0.0011190238 D,D2,D3,E+,E-,E,RMS= -0.13837E-01 -0.13791E-01 -0.13882E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.336E-02 predicted gradient component= 0.1727744348E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1379083711E-01 0.3358353560E-02 0.4099382879E-01 after 1285 steps, step: 0.0016573531 D,D2,D3,E+,E-,E,RMS= -0.13921E-01 -0.13796E-01 -0.14046E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.217E-02 predicted gradient component= 0.1725254606E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1379584817E-01 0.2167052686E-02 0.3632291765E-01 after 1286 steps, step: 0.0011323413 D,D2,D3,E+,E-,E,RMS= -0.13906E-01 -0.13800E-01 -0.14013E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.272E-02 predicted gradient component= 0.1728074039E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1379980562E-01 0.2715875599E-02 0.2867761687E-01 after 1287 steps, step: 0.0011275456 D,D2,D3,E+,E-,E,RMS= -0.13854E-01 -0.13803E-01 -0.13905E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.355E-02 predicted gradient component= 0.1730404620E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1380340437E-01 0.3545504000E-02 0.2607144370E-01 after 1288 steps, step: 0.0004856507 D,D2,D3,E+,E-,E,RMS= -0.13874E-01 -0.13807E-01 -0.13942E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.295E-02 predicted gradient component= 0.1728915322E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1380669114E-01 0.2952724931E-02 0.2380563291E-01 after 1289 steps, step: 0.0001460854 D,D2,D3,E+,E-,E,RMS= -0.13898E-01 -0.13814E-01 -0.13982E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.556E-02 predicted gradient component= 0.1726925802E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1381366468E-01 0.5562022984E-02 0.5048294014E-01 after 1290 steps, step: 0.0015996238 D,D2,D3,E+,E-,E,RMS= -0.13915E-01 -0.13819E-01 -0.14011E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.318E-02 predicted gradient component= 0.1728039933E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1381865704E-01 0.3179012313E-02 0.3612769536E-01 after 1291 steps, step: 0.0007928088 D,D2,D3,E+,E-,E,RMS= -0.13943E-01 -0.13822E-01 -0.14065E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.231E-02 predicted gradient component= 0.1729279120E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1382157961E-01 0.2305055546E-02 0.2114494842E-01 after 1292 steps, step: 0.0002706875 D,D2,D3,E+,E-,E,RMS= -0.13904E-01 -0.13828E-01 -0.13981E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.356E-02 predicted gradient component= 0.1731450539E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1382794787E-01 0.3559589764E-02 0.4605353204E-01 after 1293 steps, step: 0.0018442014 D,D2,D3,E+,E-,E,RMS= -0.13947E-01 -0.13830E-01 -0.14064E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.470E-02 predicted gradient component= 0.1728983534E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1383046522E-01 0.4702912791E-02 0.1820149757E-01 after 1294 steps, step: 0.0014496000 D,D2,D3,E+,E-,E,RMS= -0.13882E-01 -0.13834E-01 -0.13929E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.285E-02 predicted gradient component= 0.1728653842E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1383374587E-01 0.2849009922E-02 0.2371482968E-01 after 1295 steps, step: 0.0001756505 D,D2,D3,E+,E-,E,RMS= -0.13930E-01 -0.13841E-01 -0.14018E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.282E-02 predicted gradient component= 0.1729142696E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1384139088E-01 0.2817562742E-02 0.5523293626E-01 after 1296 steps, step: 0.0016251499 D,D2,D3,E+,E-,E,RMS= -0.13929E-01 -0.13847E-01 -0.14011E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.312E-02 predicted gradient component= 0.1730927579E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1384667749E-01 0.3118574330E-02 0.3817968841E-01 after 1297 steps, step: 0.0019971892 D,D2,D3,E+,E-,E,RMS= -0.13961E-01 -0.13852E-01 -0.14069E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.845E-02 predicted gradient component= 0.1730325039E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1385223415E-01 0.8450897404E-02 0.4011380031E-01 after 1298 steps, step: 0.0042444167 D,D2,D3,E+,E-,E,RMS= -0.13981E-01 -0.13861E-01 -0.14101E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.245E-02 predicted gradient component= 0.1733258159E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1386072411E-01 0.2452262600E-02 0.6125188998E-01 after 1299 steps, step: 0.0016395901 D,D2,D3,E+,E-,E,RMS= -0.13938E-01 -0.13862E-01 -0.14013E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.190E-02 predicted gradient component= 0.1732769306E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1386245165E-01 0.1902027853E-02 0.1246202603E-01 after 1300 steps, step: 0.0006915458 D,D2,D3,E+,E-,E,RMS= -0.13964E-01 -0.13866E-01 -0.14062E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.171E-02 predicted gradient component= 0.1731541488E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1386566724E-01 0.1712103279E-02 0.2319100348E-01 after 1301 steps, step: 0.0007262477 D,D2,D3,E+,E-,E,RMS= -0.13970E-01 -0.13857E-01 -0.14083E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.124E-01 predicted gradient component= 0.1731746124E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1385730616E-01 0.1237649789E-01 0.6033698713E-01 after 1302 steps, step: 0.0019399418 D,D2,D3,E+,E-,E,RMS= -0.13924E-01 -0.13871E-01 -0.13978E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.221E-02 predicted gradient component= 0.1730495569E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1387075016E-01 0.2205264651E-02 0.9692341459E-01 after 1303 steps, step: 0.0007540115 D,D2,D3,E+,E-,E,RMS= -0.13962E-01 -0.13872E-01 -0.14052E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.147E-02 predicted gradient component= 0.1730870736E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1387175505E-01 0.1474920230E-02 0.7244109975E-02 after 1304 steps, step: 0.0004405412 D,D2,D3,E+,E-,E,RMS= -0.13925E-01 -0.13874E-01 -0.13977E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.187E-02 predicted gradient component= 0.1734781563E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1387367449E-01 0.1871373817E-02 0.1383514576E-01 after 1305 steps, step: 0.0013224458 D,D2,D3,E+,E-,E,RMS= -0.13957E-01 -0.13876E-01 -0.14038E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.223E-02 predicted gradient component= 0.1731882548E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1387591188E-01 0.2228718886E-02 0.1612426774E-01 after 1306 steps, step: 0.0012179548 D,D2,D3,E+,E-,E,RMS= -0.13979E-01 -0.13878E-01 -0.14080E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.481E-02 predicted gradient component= 0.1734133548E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1387781837E-01 0.4809647175E-02 0.1373766109E-01 after 1307 steps, step: 0.0029646383 D,D2,D3,E+,E-,E,RMS= -0.13983E-01 -0.13881E-01 -0.14084E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.165E-02 predicted gradient component= 0.1730688837E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1388104252E-01 0.1649157595E-02 0.2322702093E-01 after 1308 steps, step: 0.0002828024 D,D2,D3,E+,E-,E,RMS= -0.13956E-01 -0.13882E-01 -0.14030E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.165E-02 predicted gradient component= 0.1734281341E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1388235439E-01 0.1648983057E-02 0.9449941144E-02 after 1309 steps, step: 0.0002965087 D,D2,D3,E+,E-,E,RMS= -0.13939E-01 -0.13885E-01 -0.13993E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.268E-02 predicted gradient component= 0.1734065336E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1388524083E-01 0.2676720544E-02 0.2078778735E-01 after 1310 steps, step: 0.0001737232 D,D2,D3,E+,E-,E,RMS= -0.13950E-01 -0.13887E-01 -0.14014E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.457E-02 predicted gradient component= 0.1733042154E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1388659908E-01 0.4573357892E-02 0.9781037525E-02 after 1311 steps, step: 0.0008759850 D,D2,D3,E+,E-,E,RMS= -0.13936E-01 -0.13889E-01 -0.13982E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.203E-02 predicted gradient component= 0.1735497790E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1388919049E-01 0.2032854696E-02 0.1865772159E-01 after 1312 steps, step: 0.0003622739 D,D2,D3,E+,E-,E,RMS= -0.13948E-01 -0.13891E-01 -0.14005E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.166E-02 predicted gradient component= 0.1734269972E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1389145025E-01 0.1660720864E-02 0.1626732514E-01 after 1313 steps, step: 0.0010740149 D,D2,D3,E+,E-,E,RMS= -0.13985E-01 -0.13894E-01 -0.14076E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.205E-02 predicted gradient component= 0.1731882548E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1389354024E-01 0.2048563269E-02 0.1504283061E-01 after 1314 steps, step: 0.0013697060 D,D2,D3,E+,E-,E,RMS= -0.13982E-01 -0.13897E-01 -0.14067E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.379E-02 predicted gradient component= 0.1735816113E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1389739063E-01 0.3787186899E-02 0.2770584130E-01 after 1315 steps, step: 0.0023840622 D,D2,D3,E+,E-,E,RMS= -0.13957E-01 -0.13901E-01 -0.14012E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.252E-02 predicted gradient component= 0.1736248123E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390100243E-01 0.2515309183E-02 0.2598230204E-01 after 1316 steps, step: 0.0027267555 D,D2,D3,E+,E-,E,RMS= -0.13998E-01 -0.13903E-01 -0.14093E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.156E-02 predicted gradient component= 0.1733246791E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390305328E-01 0.1555438319E-02 0.1475110669E-01 after 1317 steps, step: 0.0002858489 D,D2,D3,E+,E-,E,RMS= -0.14003E-01 -0.13905E-01 -0.14100E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.162E-02 predicted gradient component= 0.1735429578E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390537464E-01 0.1619107474E-02 0.1669395857E-01 after 1318 steps, step: 0.0002888542 D,D2,D3,E+,E-,E,RMS= -0.14001E-01 -0.13907E-01 -0.14095E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.356E-02 predicted gradient component= 0.1736009381E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390694926E-01 0.3563501515E-02 0.1132253711E-01 after 1319 steps, step: 0.0006242922 D,D2,D3,E+,E-,E,RMS= -0.14011E-01 -0.13909E-01 -0.14113E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.225E-02 predicted gradient component= 0.1735338628E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1390897664E-01 0.2254147458E-02 0.1457604659E-01 after 1320 steps, step: 0.0003972879 D,D2,D3,E+,E-,E,RMS= -0.14018E-01 -0.13912E-01 -0.14124E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.183E-02 predicted gradient component= 0.1734031230E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1391163566E-01 0.1825559967E-02 0.1911369406E-01 after 1321 steps, step: 0.0011579882 D,D2,D3,E+,E-,E,RMS= -0.13959E-01 -0.13913E-01 -0.14004E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.229E-02 predicted gradient component= 0.1734349553E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1391340912E-01 0.2288765986E-02 0.1274639343E-01 after 1322 steps, step: 0.0007900883 D,D2,D3,E+,E-,E,RMS= -0.14009E-01 -0.13918E-01 -0.14101E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.261E-02 predicted gradient component= 0.1736771083E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1391806804E-01 0.2609704703E-02 0.3347388901E-01 after 1323 steps, step: 0.0024692650 D,D2,D3,E+,E-,E,RMS= -0.14046E-01 -0.13920E-01 -0.14173E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.525E-02 predicted gradient component= 0.1737998900E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1391974555E-01 0.5248739977E-02 0.1205126556E-01 after 1324 steps, step: 0.0020145807 D,D2,D3,E+,E-,E,RMS= -0.14001E-01 -0.13923E-01 -0.14079E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.179E-02 predicted gradient component= 0.1735850219E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392300580E-01 0.1787984056E-02 0.2341634870E-01 after 1325 steps, step: 0.0000839130 D,D2,D3,E+,E-,E,RMS= -0.13977E-01 -0.13924E-01 -0.14030E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.114E-02 predicted gradient component= 0.1735406840E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392401295E-01 0.1140709067E-02 0.7233152946E-02 after 1326 steps, step: 0.0001744723 D,D2,D3,E+,E-,E,RMS= -0.14050E-01 -0.13925E-01 -0.14175E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.126E-02 predicted gradient component= 0.1737896582E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392492293E-01 0.1259070915E-02 0.6534883228E-02 after 1327 steps, step: 0.0001006816 D,D2,D3,E+,E-,E,RMS= -0.13996E-01 -0.13927E-01 -0.14066E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.362E-02 predicted gradient component= 0.1735634214E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392652472E-01 0.3621299355E-02 0.1150174359E-01 after 1328 steps, step: 0.0003166356 D,D2,D3,E+,E-,E,RMS= -0.14011E-01 -0.13929E-01 -0.14093E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.216E-02 predicted gradient component= 0.1737987532E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1392874341E-01 0.2163781959E-02 0.1592886165E-01 after 1329 steps, step: 0.0003627186 D,D2,D3,E+,E-,E,RMS= -0.14037E-01 -0.13931E-01 -0.14143E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.172E-02 predicted gradient component= 0.1736987087E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1393102550E-01 0.1720659185E-02 0.1638132420E-01 after 1330 steps, step: 0.0004755642 D,D2,D3,E+,E-,E,RMS= -0.14034E-01 -0.13934E-01 -0.14133E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.233E-02 predicted gradient component= 0.1737168986E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1393351961E-01 0.2328904864E-02 0.1790008744E-01 after 1331 steps, step: 0.0006467883 D,D2,D3,E+,E-,E,RMS= -0.14023E-01 -0.13935E-01 -0.14112E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.536E-02 predicted gradient component= 0.1737225830E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1393522425E-01 0.5356478628E-02 0.1223258982E-01 after 1332 steps, step: 0.0011021833 D,D2,D3,E+,E-,E,RMS= -0.14057E-01 -0.13938E-01 -0.14176E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.228E-02 predicted gradient component= 0.1738385436E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1393847062E-01 0.2279017014E-02 0.2329072193E-01 after 1333 steps, step: 0.0002185677 D,D2,D3,E+,E-,E,RMS= -0.14045E-01 -0.13941E-01 -0.14149E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.157E-02 predicted gradient component= 0.1738112587E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394061055E-01 0.1572857003E-02 0.1535032484E-01 after 1334 steps, step: 0.0002648597 D,D2,D3,E+,E-,E,RMS= -0.14020E-01 -0.13942E-01 -0.14097E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.186E-02 predicted gradient component= 0.1737691946E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394231315E-01 0.1860748179E-02 0.1221174534E-01 after 1335 steps, step: 0.0003651322 D,D2,D3,E+,E-,E,RMS= -0.14039E-01 -0.13945E-01 -0.14133E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.410E-02 predicted gradient component= 0.1738419542E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394456816E-01 0.4097992754E-02 0.1617129632E-01 after 1336 steps, step: 0.0007046168 D,D2,D3,E+,E-,E,RMS= -0.14011E-01 -0.13947E-01 -0.14074E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.200E-02 predicted gradient component= 0.1737384991E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394722405E-01 0.1995734993E-02 0.1904237124E-01 after 1337 steps, step: 0.0005276184 D,D2,D3,E+,E-,E,RMS= -0.14053E-01 -0.13949E-01 -0.14156E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.153E-02 predicted gradient component= 0.1735770638E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1394870901E-01 0.1526359541E-02 0.1064587966E-01 after 1338 steps, step: 0.0002109299 D,D2,D3,E+,E-,E,RMS= -0.14030E-01 -0.13951E-01 -0.14109E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.194E-02 predicted gradient component= 0.1736486865E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1395061217E-01 0.1935641091E-02 0.1364209162E-01 after 1339 steps, step: 0.0003677305 D,D2,D3,E+,E-,E,RMS= -0.14052E-01 -0.13953E-01 -0.14151E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.407E-02 predicted gradient component= 0.1738590072E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1395319860E-01 0.4066838283E-02 0.1853649341E-01 after 1340 steps, step: 0.0007018583 D,D2,D3,E+,E-,E,RMS= -0.14090E-01 -0.13956E-01 -0.14224E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.253E-02 predicted gradient component= 0.1737771527E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1395622773E-01 0.2532905042E-02 0.2170453794E-01 after 1341 steps, step: 0.0006062288 D,D2,D3,E+,E-,E,RMS= -0.14060E-01 -0.13959E-01 -0.14160E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.164E-02 predicted gradient component= 0.1739965683E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1395928859E-01 0.1643287223E-02 0.2192703923E-01 after 1342 steps, step: 0.0007923629 D,D2,D3,E+,E-,E,RMS= -0.14045E-01 -0.13961E-01 -0.14130E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.225E-02 predicted gradient component= 0.1737328148E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1396096387E-01 0.2247577088E-02 0.1199969960E-01 after 1343 steps, step: 0.0005713436 D,D2,D3,E+,E-,E,RMS= -0.14102E-01 -0.13963E-01 -0.14240E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.208E-02 predicted gradient component= 0.1737896582E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1396305271E-01 0.2083873431E-02 0.1495981031E-01 after 1344 steps, step: 0.0005033407 D,D2,D3,E+,E-,E,RMS= -0.14053E-01 -0.13965E-01 -0.14140E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.186E-02 predicted gradient component= 0.1738999345E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1396548335E-01 0.1857136428E-02 0.1740463801E-01 after 1345 steps, step: 0.0004380539 D,D2,D3,E+,E-,E,RMS= -0.14059E-01 -0.13967E-01 -0.14151E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.442E-02 predicted gradient component= 0.1736725608E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1396749248E-01 0.4423247498E-02 0.1438431519E-01 after 1346 steps, step: 0.0009335523 D,D2,D3,E+,E-,E,RMS= -0.14113E-01 -0.13971E-01 -0.14255E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.181E-02 predicted gradient component= 0.1741364031E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397057399E-01 0.1806989120E-02 0.2205710093E-01 after 1347 steps, step: 0.0000957774 D,D2,D3,E+,E-,E,RMS= -0.14070E-01 -0.13972E-01 -0.14169E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.167E-02 predicted gradient component= 0.1740204425E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397196276E-01 0.1674568682E-02 0.9939742194E-02 after 1348 steps, step: 0.0000532684 D,D2,D3,E+,E-,E,RMS= -0.14083E-01 -0.13974E-01 -0.14192E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.233E-02 predicted gradient component= 0.1738430910E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397426555E-01 0.2329205804E-02 0.1647873513E-01 after 1349 steps, step: 0.0002448183 D,D2,D3,E+,E-,E,RMS= -0.14086E-01 -0.13976E-01 -0.14196E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.405E-02 predicted gradient component= 0.1738624178E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397614403E-01 0.4049348112E-02 0.1344067590E-01 after 1350 steps, step: 0.0006113415 D,D2,D3,E+,E-,E,RMS= -0.14046E-01 -0.13979E-01 -0.14114E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.208E-02 predicted gradient component= 0.1739533673E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1397894039E-01 0.2078470986E-02 0.2000409035E-01 after 1351 steps, step: 0.0002538837 D,D2,D3,E+,E-,E,RMS= -0.14082E-01 -0.13983E-01 -0.14181E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.221E-02 predicted gradient component= 0.1739522304E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1398284251E-01 0.2211673671E-02 0.2790649263E-01 after 1352 steps, step: 0.0008274479 D,D2,D3,E+,E-,E,RMS= -0.14073E-01 -0.13986E-01 -0.14161E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.254E-02 predicted gradient component= 0.1738908395E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1398561968E-01 0.2537372947E-02 0.1985727893E-01 after 1353 steps, step: 0.0007996497 D,D2,D3,E+,E-,E,RMS= -0.14092E-01 -0.13988E-01 -0.14195E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.594E-02 predicted gradient component= 0.1741034339E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1398796740E-01 0.5939004903E-02 0.1678385698E-01 after 1354 steps, step: 0.0018615649 D,D2,D3,E+,E-,E,RMS= -0.14030E-01 -0.13993E-01 -0.14067E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.244E-02 predicted gradient component= 0.1739363142E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1399332164E-01 0.2442052200E-02 0.3826282217E-01 after 1355 steps, step: 0.0004159700 D,D2,D3,E+,E-,E,RMS= -0.14051E-01 -0.13997E-01 -0.14105E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.223E-02 predicted gradient component= 0.1737987532E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1399665339E-01 0.2234213899E-02 0.2380392473E-01 after 1356 steps, step: 0.0003033449 D,D2,D3,E+,E-,E,RMS= -0.14094E-01 -0.14000E-01 -0.14187E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.273E-02 predicted gradient component= 0.1740988864E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1400033704E-01 0.2726224919E-02 0.2631117506E-01 after 1357 steps, step: 0.0007658641 D,D2,D3,E+,E-,E,RMS= -0.14112E-01 -0.13997E-01 -0.14226E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.957E-02 predicted gradient component= 0.1739851996E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1399711166E-01 0.9567530829E-02 0.2304322426E-01 after 1358 steps, step: 0.0014262553 D,D2,D3,E+,E-,E,RMS= -0.14105E-01 -0.14005E-01 -0.14205E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.219E-02 predicted gradient component= 0.1736850663E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1400525524E-01 0.2185165497E-02 0.5814665137E-01 after 1359 steps, step: 0.0002073067 D,D2,D3,E+,E-,E,RMS= -0.14101E-01 -0.14007E-01 -0.14196E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.147E-02 predicted gradient component= 0.1739431355E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1400652675E-01 0.1466162023E-02 0.9077913597E-02 after 1360 steps, step: 0.0001411576 D,D2,D3,E+,E-,E,RMS= -0.14125E-01 -0.14009E-01 -0.14241E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.203E-02 predicted gradient component= 0.1740181688E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1400898067E-01 0.2034047872E-02 0.1751680437E-01 after 1361 steps, step: 0.0005787887 D,D2,D3,E+,E-,E,RMS= -0.14071E-01 -0.14012E-01 -0.14130E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.239E-02 predicted gradient component= 0.1738897026E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1401170051E-01 0.2391597673E-02 0.1941122559E-01 after 1362 steps, step: 0.0006002564 D,D2,D3,E+,E-,E,RMS= -0.14086E-01 -0.14015E-01 -0.14158E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.621E-02 predicted gradient component= 0.1741534561E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1401489706E-01 0.6206689985E-02 0.2280822720E-01 after 1363 steps, step: 0.0018094814 D,D2,D3,E+,E-,E,RMS= -0.14074E-01 -0.14020E-01 -0.14129E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.200E-02 predicted gradient component= 0.1739829258E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1401953646E-01 0.2000599220E-02 0.3309236367E-01 after 1364 steps, step: 0.0007148491 D,D2,D3,E+,E-,E,RMS= -0.14094E-01 -0.14021E-01 -0.14168E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.148E-02 predicted gradient component= 0.1741102551E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402086596E-01 0.1476687912E-02 0.9482283861E-02 after 1365 steps, step: 0.0002021769 D,D2,D3,E+,E-,E,RMS= -0.14132E-01 -0.14024E-01 -0.14240E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.204E-02 predicted gradient component= 0.1741489086E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402361020E-01 0.2038368626E-02 0.1956875159E-01 after 1366 steps, step: 0.0003883060 D,D2,D3,E+,E-,E,RMS= -0.14152E-01 -0.14025E-01 -0.14278E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.370E-02 predicted gradient component= 0.1739556410E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402539333E-01 0.3699357366E-02 0.1271356798E-01 after 1367 steps, step: 0.0008180912 D,D2,D3,E+,E-,E,RMS= -0.14098E-01 -0.14028E-01 -0.14168E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.203E-02 predicted gradient component= 0.1742785116E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1402802094E-01 0.2026927596E-02 0.1873114411E-01 after 1368 steps, step: 0.0004906907 D,D2,D3,E+,E-,E,RMS= -0.14160E-01 -0.14031E-01 -0.14288E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.218E-02 predicted gradient component= 0.1741830147E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1403146430E-01 0.2177206671E-02 0.2454029266E-01 after 1369 steps, step: 0.0012857359 D,D2,D3,E+,E-,E,RMS= -0.14115E-01 -0.14035E-01 -0.14196E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.239E-02 predicted gradient component= 0.1742046152E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1403476112E-01 0.2390273313E-02 0.2349036683E-01 after 1370 steps, step: 0.0014226225 D,D2,D3,E+,E-,E,RMS= -0.14134E-01 -0.14015E-01 -0.14254E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.166E-01 predicted gradient component= 0.1742864697E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1401492568E-01 0.1664715663E-01 0.1415308508 after 1371 steps, step: 0.0035625720 D,D2,D3,E+,E-,E,RMS= -0.14194E-01 -0.14040E-01 -0.14349E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.196E-02 predicted gradient component= 0.1743012490E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404031838E-01 0.1964249268E-02 0.1808555850 after 1372 steps, step: 0.0010043609 D,D2,D3,E+,E-,E,RMS= -0.14117E-01 -0.14041E-01 -0.14193E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.135E-02 predicted gradient component= 0.1741921096E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404146786E-01 0.1347932953E-02 0.8186326045E-02 after 1373 steps, step: 0.0000363634 D,D2,D3,E+,E-,E,RMS= -0.14148E-01 -0.14044E-01 -0.14252E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.162E-02 predicted gradient component= 0.1741841515E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404391160E-01 0.1620662291E-02 0.1740070176E-01 after 1374 steps, step: 0.0003379149 D,D2,D3,E+,E-,E,RMS= -0.14145E-01 -0.14045E-01 -0.14246E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.367E-02 predicted gradient component= 0.1743580924E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404490769E-01 0.3666118266E-02 0.7092233685E-02 after 1375 steps, step: 0.0002962287 D,D2,D3,E+,E-,E,RMS= -0.14130E-01 -0.14047E-01 -0.14213E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.182E-02 predicted gradient component= 0.1740124844E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404661532E-01 0.1824731089E-02 0.1215687269E-01 after 1376 steps, step: 0.0001399949 D,D2,D3,E+,E-,E,RMS= -0.14131E-01 -0.14048E-01 -0.14213E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.111E-02 predicted gradient component= 0.1740033895E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404815150E-01 0.1110387688E-02 0.1093509771E-01 after 1377 steps, step: 0.0002636327 D,D2,D3,E+,E-,E,RMS= -0.14145E-01 -0.14049E-01 -0.14241E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.121E-02 predicted gradient component= 0.1742205313E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1404887108E-01 0.1212482881E-02 0.5121980527E-02 after 1378 steps, step: 0.0001461851 D,D2,D3,E+,E-,E,RMS= -0.14166E-01 -0.14051E-01 -0.14280E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.173E-02 predicted gradient component= 0.1744456313E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405129166E-01 0.1732389133E-02 0.1722673340E-01 after 1379 steps, step: 0.0004214240 D,D2,D3,E+,E-,E,RMS= -0.14114E-01 -0.14051E-01 -0.14178E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.603E-02 predicted gradient component= 0.1742807854E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405101457E-01 0.6031113112E-02 0.1972026321E-02 after 1380 steps, step: 0.0008808395 D,D2,D3,E+,E-,E,RMS= -0.14159E-01 -0.14055E-01 -0.14262E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.146E-02 predicted gradient component= 0.1743524081E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405524775E-01 0.1463662036E-02 0.3011811809E-01 after 1381 steps, step: 0.0000412370 D,D2,D3,E+,E-,E,RMS= -0.14178E-01 -0.14056E-01 -0.14300E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.116E-02 predicted gradient component= 0.1742660061E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405622763E-01 0.1162941982E-02 0.6971158721E-02 after 1382 steps, step: 0.0000355221 D,D2,D3,E+,E-,E,RMS= -0.14130E-01 -0.14058E-01 -0.14202E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.140E-02 predicted gradient component= 0.1740534117E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405801325E-01 0.1395661744E-02 0.1270179476E-01 after 1383 steps, step: 0.0002419983 D,D2,D3,E+,E-,E,RMS= -0.14130E-01 -0.14057E-01 -0.14203E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.629E-02 predicted gradient component= 0.1740875177E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1405691669E-01 0.6292297427E-02 0.7800854092E-02 after 1384 steps, step: 0.0004711514 D,D2,D3,E+,E-,E,RMS= -0.14184E-01 -0.14060E-01 -0.14308E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.163E-02 predicted gradient component= 0.1742864697E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406029979E-01 0.1632095856E-02 0.2406138833E-01 after 1385 steps, step: 0.0000354085 D,D2,D3,E+,E-,E,RMS= -0.14207E-01 -0.14061E-01 -0.14353E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.109E-02 predicted gradient component= 0.1741307187E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406108005E-01 0.1094796098E-02 0.5549062985E-02 after 1386 steps, step: 0.0001167080 D,D2,D3,E+,E-,E,RMS= -0.14114E-01 -0.14063E-01 -0.14164E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.149E-02 predicted gradient component= 0.1741477718E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406264486E-01 0.1494991929E-02 0.1112745185E-01 after 1387 steps, step: 0.0003960711 D,D2,D3,E+,E-,E,RMS= -0.14167E-01 -0.14065E-01 -0.14270E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.176E-02 predicted gradient component= 0.1743967459E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406453370E-01 0.1764704593E-02 0.1342975664E-01 after 1388 steps, step: 0.0004354465 D,D2,D3,E+,E-,E,RMS= -0.14150E-01 -0.14063E-01 -0.14237E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.755E-02 predicted gradient component= 0.1742591849E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406331103E-01 0.7546100835E-02 0.8693993596E-02 after 1389 steps, step: 0.0012747486 D,D2,D3,E+,E-,E,RMS= -0.14175E-01 -0.14069E-01 -0.14281E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.144E-02 predicted gradient component= 0.1740295374E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406887982E-01 0.1437880501E-02 0.3958227042E-01 after 1390 steps, step: 0.0000399386 D,D2,D3,E+,E-,E,RMS= -0.14155E-01 -0.14070E-01 -0.14241E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.110E-02 predicted gradient component= 0.1742034783E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1406963632E-01 0.1102731145E-02 0.5376858833E-02 after 1391 steps, step: 0.0000570153 D,D2,D3,E+,E-,E,RMS= -0.14151E-01 -0.14071E-01 -0.14230E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.141E-02 predicted gradient component= 0.1743740086E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407149955E-01 0.1405821752E-02 0.1324114877E-01 after 1392 steps, step: 0.0002129534 D,D2,D3,E+,E-,E,RMS= -0.14167E-01 -0.14073E-01 -0.14261E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.496E-02 predicted gradient component= 0.1740568223E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407269452E-01 0.4962794687E-02 0.8491452232E-02 after 1393 steps, step: 0.0005221176 D,D2,D3,E+,E-,E,RMS= -0.14151E-01 -0.14076E-01 -0.14226E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.233E-02 predicted gradient component= 0.1743705980E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407551085E-01 0.2328209332E-02 0.2000869303E-01 after 1394 steps, step: 0.0002795788 D,D2,D3,E+,E-,E,RMS= -0.14199E-01 -0.14078E-01 -0.14321E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.160E-02 predicted gradient component= 0.1743114808E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407795443E-01 0.1599379749E-02 0.1735751464E-01 after 1395 steps, step: 0.0005120987 D,D2,D3,E+,E-,E,RMS= -0.14174E-01 -0.14080E-01 -0.14267E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.191E-02 predicted gradient component= 0.1744194833E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1407990100E-01 0.1911757703E-02 0.1382514980E-01 after 1396 steps, step: 0.0005681039 D,D2,D3,E+,E-,E,RMS= -0.14146E-01 -0.14084E-01 -0.14209E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.266E-02 predicted gradient component= 0.1745149802E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408383965E-01 0.2659462023E-02 0.2796571991E-01 after 1397 steps, step: 0.0009413916 D,D2,D3,E+,E-,E,RMS= -0.14132E-01 -0.14084E-01 -0.14179E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.678E-02 predicted gradient component= 0.1746559519E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408413353E-01 0.6777533426E-02 0.2086629274E-02 after 1398 steps, step: 0.0021415846 D,D2,D3,E+,E-,E,RMS= -0.14159E-01 -0.14090E-01 -0.14228E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.176E-02 predicted gradient component= 0.1745547706E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1408978994E-01 0.1758707075E-02 0.4014540938E-01 after 1399 steps, step: 0.0004041234 D,D2,D3,E+,E-,E,RMS= -0.14193E-01 -0.14091E-01 -0.14295E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.165E-02 predicted gradient component= 0.1743319444E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409096699E-01 0.1646342333E-02 0.8353279088E-02 after 1400 steps, step: 0.0001505557 D,D2,D3,E+,E-,E,RMS= -0.14150E-01 -0.14094E-01 -0.14205E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.219E-02 predicted gradient component= 0.1743796929E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409437273E-01 0.2185168343E-02 0.2416379458E-01 after 1401 steps, step: 0.0003708196 D,D2,D3,E+,E-,E,RMS= -0.14164E-01 -0.14093E-01 -0.14236E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.709E-02 predicted gradient component= 0.1743626399E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409290664E-01 0.7091017266E-02 0.1040304343E-01 after 1402 steps, step: 0.0009314423 D,D2,D3,E+,E-,E,RMS= -0.14188E-01 -0.14098E-01 -0.14278E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.165E-02 predicted gradient component= 0.1745070222E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409799776E-01 0.1646632188E-02 0.3611241433E-01 after 1403 steps, step: 0.0000874588 D,D2,D3,E+,E-,E,RMS= -0.14204E-01 -0.14099E-01 -0.14310E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.127E-02 predicted gradient component= 0.1743603661E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1409878511E-01 0.1271643503E-02 0.5584501160E-02 after 1404 steps, step: 0.0002354754 D,D2,D3,E+,E-,E,RMS= -0.14176E-01 -0.14101E-01 -0.14252E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.153E-02 predicted gradient component= 0.1744911060E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410053909E-01 0.1530291617E-02 0.1243910551E-01 after 1405 steps, step: 0.0007782772 D,D2,D3,E+,E-,E,RMS= -0.14186E-01 -0.14102E-01 -0.14269E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.341E-02 predicted gradient component= 0.1746229827E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410238957E-01 0.3408161287E-02 0.1312173745E-01 after 1406 steps, step: 0.0009636254 D,D2,D3,E+,E-,E,RMS= -0.14189E-01 -0.14105E-01 -0.14272E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.190E-02 predicted gradient component= 0.1745320333E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410483227E-01 0.1895736032E-02 0.1731817898E-01 after 1407 steps, step: 0.0007523438 D,D2,D3,E+,E-,E,RMS= -0.14168E-01 -0.14107E-01 -0.14228E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.147E-02 predicted gradient component= 0.1744228939E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410729922E-01 0.1468652723E-02 0.1748702587E-01 after 1408 steps, step: 0.0006745930 D,D2,D3,E+,E-,E,RMS= -0.14184E-01 -0.14109E-01 -0.14258E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.231E-02 predicted gradient component= 0.1743603661E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1410914206E-01 0.2308164850E-02 0.1306136714E-01 after 1409 steps, step: 0.0004766607 D,D2,D3,E+,E-,E,RMS= -0.14204E-01 -0.14111E-01 -0.14297E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.207E-02 predicted gradient component= 0.1746911948E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411147930E-01 0.2072410048E-02 0.1656266725E-01 after 1410 steps, step: 0.0004913985 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14114E-01 -0.14302E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.182E-02 predicted gradient component= 0.1744740530E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411403552E-01 0.1816328702E-02 0.1811119122E-01 after 1411 steps, step: 0.0002924086 D,D2,D3,E+,E-,E,RMS= -0.14223E-01 -0.14115E-01 -0.14330E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.437E-02 predicted gradient component= 0.1747002898E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411531798E-01 0.4366450170E-02 0.9085562319E-02 after 1412 steps, step: 0.0004689468 D,D2,D3,E+,E-,E,RMS= -0.14191E-01 -0.14118E-01 -0.14264E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.159E-02 predicted gradient component= 0.1745650025E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411796683E-01 0.1586425992E-02 0.1876230504E-01 after 1413 steps, step: 0.0001747484 D,D2,D3,E+,E-,E,RMS= -0.14230E-01 -0.14119E-01 -0.14341E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.140E-02 predicted gradient component= 0.1746184353E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1411879865E-01 0.1397079456E-02 0.5891565980E-02 after 1414 steps, step: 0.0001107954 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14121E-01 -0.14296E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.176E-02 predicted gradient component= 0.1744285782E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412073131E-01 0.1761345659E-02 0.1368669180E-01 after 1415 steps, step: 0.0001482024 D,D2,D3,E+,E-,E,RMS= -0.14198E-01 -0.14120E-01 -0.14276E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.496E-02 predicted gradient component= 0.1745593181E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412014176E-01 0.4961355526E-02 0.4175283972E-02 after 1416 steps, step: 0.0002443760 D,D2,D3,E+,E-,E,RMS= -0.14202E-01 -0.14123E-01 -0.14281E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.121E-02 predicted gradient component= 0.1744945166E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412275345E-01 0.1214079254E-02 0.1849280529E-01 after 1417 steps, step: 0.0000687768 D,D2,D3,E+,E-,E,RMS= -0.14192E-01 -0.14123E-01 -0.14261E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.874E-03 predicted gradient component= 0.1747980605E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412330105E-01 0.8738738093E-03 0.3877263276E-02 after 1418 steps, step: 0.0001138360 D,D2,D3,E+,E-,E,RMS= -0.14205E-01 -0.14124E-01 -0.14287E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.117E-02 predicted gradient component= 0.1747037004E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412414446E-01 0.1171004918E-02 0.5971440580E-02 after 1419 steps, step: 0.0002725158 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14125E-01 -0.14303E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.309E-02 predicted gradient component= 0.1746263933E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412463205E-01 0.3094466431E-02 0.3452000855E-02 after 1420 steps, step: 0.0002998482 D,D2,D3,E+,E-,E,RMS= -0.14240E-01 -0.14126E-01 -0.14354E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.162E-02 predicted gradient component= 0.1744422207E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412573373E-01 0.1615383889E-02 0.7799109825E-02 after 1421 steps, step: 0.0000764081 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14127E-01 -0.14302E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.125E-02 predicted gradient component= 0.1745968348E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412746563E-01 0.1252546514E-02 0.1225909318E-01 after 1422 steps, step: 0.0001975712 D,D2,D3,E+,E-,E,RMS= -0.14269E-01 -0.14129E-01 -0.14409E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.184E-02 predicted gradient component= 0.1745763711E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1412888595E-01 0.1838066413E-02 0.1005263027E-01 after 1423 steps, step: 0.0002186167 D,D2,D3,E+,E-,E,RMS= -0.14235E-01 -0.14131E-01 -0.14338E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.275E-02 predicted gradient component= 0.1746695943E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413092159E-01 0.2748921584E-02 0.1440557220E-01 after 1424 steps, step: 0.0003750658 D,D2,D3,E+,E-,E,RMS= -0.14227E-01 -0.14133E-01 -0.14322E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.256E-02 predicted gradient component= 0.1746627731E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413275680E-01 0.2561852348E-02 0.1298550699E-01 after 1425 steps, step: 0.0005559080 D,D2,D3,E+,E-,E,RMS= -0.14218E-01 -0.14134E-01 -0.14302E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.116E-02 predicted gradient component= 0.1746468570E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413415831E-01 0.1155178648E-02 0.9915783135E-02 after 1426 steps, step: 0.0000320289 D,D2,D3,E+,E-,E,RMS= -0.14184E-01 -0.14135E-01 -0.14232E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.122E-02 predicted gradient component= 0.1746582257E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413502161E-01 0.1222352939E-02 0.6107504645E-02 after 1427 steps, step: 0.0000405784 D,D2,D3,E+,E-,E,RMS= -0.14221E-01 -0.14136E-01 -0.14306E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.152E-02 predicted gradient component= 0.1747650913E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413597911E-01 0.1522282774E-02 0.6773490903E-02 after 1428 steps, step: 0.0001271929 D,D2,D3,E+,E-,E,RMS= -0.14201E-01 -0.14137E-01 -0.14265E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.217E-02 predicted gradient component= 0.1749060630E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413666395E-01 0.2170901992E-02 0.4844408032E-02 after 1429 steps, step: 0.0002355128 D,D2,D3,E+,E-,E,RMS= -0.14201E-01 -0.14137E-01 -0.14264E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.952E-03 predicted gradient component= 0.1748162504E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413743966E-01 0.9522649942E-03 0.5486953778E-02 after 1430 steps, step: 0.0000394240 D,D2,D3,E+,E-,E,RMS= -0.14217E-01 -0.14138E-01 -0.14296E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.103E-02 predicted gradient component= 0.1745127065E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413795778E-01 0.1031677572E-02 0.3664736006E-02 after 1431 steps, step: 0.0000773844 D,D2,D3,E+,E-,E,RMS= -0.14226E-01 -0.14139E-01 -0.14313E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.125E-02 predicted gradient component= 0.1743842404E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413873103E-01 0.1251868287E-02 0.5468999194E-02 after 1432 steps, step: 0.0001592134 D,D2,D3,E+,E-,E,RMS= -0.14237E-01 -0.14140E-01 -0.14335E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.258E-02 predicted gradient component= 0.1746627731E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1413973540E-01 0.2577768542E-02 0.7103173854E-02 after 1433 steps, step: 0.0003486466 D,D2,D3,E+,E-,E,RMS= -0.14250E-01 -0.14141E-01 -0.14359E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.110E-02 predicted gradient component= 0.1746900580E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414078181E-01 0.1099043772E-02 0.7399983984E-02 after 1434 steps, step: 0.0002248213 D,D2,D3,E+,E-,E,RMS= -0.14199E-01 -0.14141E-01 -0.14257E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.889E-03 predicted gradient component= 0.1744774636E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414120153E-01 0.8887210522E-03 0.2968006833E-02 after 1435 steps, step: 0.0000210993 D,D2,D3,E+,E-,E,RMS= -0.14220E-01 -0.14142E-01 -0.14298E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.112E-02 predicted gradient component= 0.1744558631E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414216035E-01 0.1119308110E-02 0.6779926335E-02 after 1436 steps, step: 0.0001057339 D,D2,D3,E+,E-,E,RMS= -0.14242E-01 -0.14143E-01 -0.14341E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.384E-02 predicted gradient component= 0.1747241640E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414253044E-01 0.3836123805E-02 0.2616853971E-02 after 1437 steps, step: 0.0003486038 D,D2,D3,E+,E-,E,RMS= -0.14191E-01 -0.14144E-01 -0.14238E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.146E-02 predicted gradient component= 0.1748151135E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414382788E-01 0.1457228193E-02 0.9173187923E-02 after 1438 steps, step: 0.0000194979 D,D2,D3,E+,E-,E,RMS= -0.14185E-01 -0.14144E-01 -0.14226E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.740E-03 predicted gradient component= 0.1749492640E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414445125E-01 0.7398435284E-03 0.4407154990E-02 after 1439 steps, step: 0.0001392884 D,D2,D3,E+,E-,E,RMS= -0.14193E-01 -0.14145E-01 -0.14240E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.924E-03 predicted gradient component= 0.1746718681E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414486340E-01 0.9239172089E-03 0.2913773533E-02 after 1440 steps, step: 0.0001792428 D,D2,D3,E+,E-,E,RMS= -0.14239E-01 -0.14146E-01 -0.14331E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.111E-02 predicted gradient component= 0.1747366696E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414573396E-01 0.1113559875E-02 0.6154222651E-02 after 1441 steps, step: 0.0002352355 D,D2,D3,E+,E-,E,RMS= -0.14235E-01 -0.14147E-01 -0.14324E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.262E-02 predicted gradient component= 0.1746855105E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414691031E-01 0.2619860081E-02 0.8315223855E-02 after 1442 steps, step: 0.0005162355 D,D2,D3,E+,E-,E,RMS= -0.14236E-01 -0.14148E-01 -0.14323E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.118E-02 predicted gradient component= 0.1746570888E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414835641E-01 0.1180336751E-02 0.1022100134E-01 after 1443 steps, step: 0.0003746900 D,D2,D3,E+,E-,E,RMS= -0.14224E-01 -0.14149E-01 -0.14300E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.104E-02 predicted gradient component= 0.1748253453E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1414934090E-01 0.1036567916E-02 0.6957827936E-02 after 1444 steps, step: 0.0000695527 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14151E-01 -0.14266E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.257E-02 predicted gradient component= 0.1746968792E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415071029E-01 0.2567170870E-02 0.9677205834E-02 after 1445 steps, step: 0.0002995424 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14151E-01 -0.14276E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.168E-02 predicted gradient component= 0.1748969680E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415141764E-01 0.1680992702E-02 0.4998440041E-02 after 1446 steps, step: 0.0001813176 D,D2,D3,E+,E-,E,RMS= -0.14258E-01 -0.14152E-01 -0.14364E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.698E-03 predicted gradient component= 0.1745695499E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415195468E-01 0.6979426852E-03 0.3794768492E-02 after 1447 steps, step: 0.0000678794 D,D2,D3,E+,E-,E,RMS= -0.14251E-01 -0.14152E-01 -0.14349E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.633E-03 predicted gradient component= 0.1746968792E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415226994E-01 0.6329404806E-03 0.2227673324E-02 after 1448 steps, step: 0.0000230542 D,D2,D3,E+,E-,E,RMS= -0.14259E-01 -0.14153E-01 -0.14364E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.140E-02 predicted gradient component= 0.1746889211E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415288269E-01 0.1395685957E-02 0.4329513329E-02 after 1449 steps, step: 0.0001199858 D,D2,D3,E+,E-,E,RMS= -0.14236E-01 -0.14153E-01 -0.14319E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.127E-02 predicted gradient component= 0.1748651357E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415348954E-01 0.1272500585E-02 0.4287599211E-02 after 1450 steps, step: 0.0001534975 D,D2,D3,E+,E-,E,RMS= -0.14226E-01 -0.14154E-01 -0.14299E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.101E-02 predicted gradient component= 0.1747491751E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415407478E-01 0.1012654945E-02 0.4134787064E-02 after 1451 steps, step: 0.0001159768 D,D2,D3,E+,E-,E,RMS= -0.14254E-01 -0.14155E-01 -0.14353E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.144E-02 predicted gradient component= 0.1749140210E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415540822E-01 0.1435702189E-02 0.9420010846E-02 after 1452 steps, step: 0.0004378620 D,D2,D3,E+,E-,E,RMS= -0.14210E-01 -0.14155E-01 -0.14265E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.386E-02 predicted gradient component= 0.1748242084E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415515494E-01 0.3857772585E-02 0.1789298957E-02 after 1453 steps, step: 0.0004203040 D,D2,D3,E+,E-,E,RMS= -0.14275E-01 -0.14157E-01 -0.14392E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.119E-02 predicted gradient component= 0.1747196166E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415661133E-01 0.1192379337E-02 0.1028770236E-01 after 1454 steps, step: 0.0001489135 D,D2,D3,E+,E-,E,RMS= -0.14254E-01 -0.14157E-01 -0.14351E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.712E-03 predicted gradient component= 0.1747616807E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415707061E-01 0.7117923324E-03 0.3244194393E-02 after 1455 steps, step: 0.0000193382 D,D2,D3,E+,E-,E,RMS= -0.14225E-01 -0.14158E-01 -0.14293E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.775E-03 predicted gradient component= 0.1748014711E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415766465E-01 0.7752344668E-03 0.4195862903E-02 after 1456 steps, step: 0.0001332263 D,D2,D3,E+,E-,E,RMS= -0.14196E-01 -0.14158E-01 -0.14234E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.163E-02 predicted gradient component= 0.1746957423E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415816203E-01 0.1633576044E-02 0.3513022393E-02 after 1457 steps, step: 0.0001691217 D,D2,D3,E+,E-,E,RMS= -0.14260E-01 -0.14159E-01 -0.14361E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.121E-02 predicted gradient component= 0.1748276190E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1415899689E-01 0.1209479313E-02 0.5896300026E-02 after 1458 steps, step: 0.0002220324 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14161E-01 -0.14255E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.130E-02 predicted gradient component= 0.1746434464E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416087983E-01 0.1295884321E-02 0.1329676604E-01 after 1459 steps, step: 0.0006115368 D,D2,D3,E+,E-,E,RMS= -0.14210E-01 -0.14160E-01 -0.14259E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.500E-02 predicted gradient component= 0.1750288448E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416040779E-01 0.5001922714E-02 0.3333487076E-02 after 1460 steps, step: 0.0008819720 D,D2,D3,E+,E-,E,RMS= -0.14208E-01 -0.14163E-01 -0.14253E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.125E-02 predicted gradient component= 0.1748333034E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416285118E-01 0.1252825966E-02 0.1725211417E-01 after 1461 steps, step: 0.0001475157 D,D2,D3,E+,E-,E,RMS= -0.14265E-01 -0.14163E-01 -0.14368E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.831E-03 predicted gradient component= 0.1747741862E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416332811E-01 0.8308229087E-03 0.3367311741E-02 after 1462 steps, step: 0.0000201646 D,D2,D3,E+,E-,E,RMS= -0.14263E-01 -0.14164E-01 -0.14361E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.865E-03 predicted gradient component= 0.1749583589E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416396873E-01 0.8649311447E-03 0.4522937106E-02 after 1463 steps, step: 0.0001570098 D,D2,D3,E+,E-,E,RMS= -0.14246E-01 -0.14165E-01 -0.14328E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.179E-02 predicted gradient component= 0.1747605438E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416472274E-01 0.1790569909E-02 0.5323148732E-02 after 1464 steps, step: 0.0001945618 D,D2,D3,E+,E-,E,RMS= -0.14304E-01 -0.14166E-01 -0.14441E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.136E-02 predicted gradient component= 0.1749685907E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416594918E-01 0.1358221658E-02 0.8657637345E-02 after 1465 steps, step: 0.0002980255 D,D2,D3,E+,E-,E,RMS= -0.14248E-01 -0.14167E-01 -0.14329E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.172E-02 predicted gradient component= 0.1748287559E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416743552E-01 0.1723662278E-02 0.1049123959E-01 after 1466 steps, step: 0.0004633208 D,D2,D3,E+,E-,E,RMS= -0.14214E-01 -0.14168E-01 -0.14260E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.277E-02 predicted gradient component= 0.1748685463E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416780931E-01 0.2766718780E-02 0.2638329637E-02 after 1467 steps, step: 0.0004598563 D,D2,D3,E+,E-,E,RMS= -0.14235E-01 -0.14169E-01 -0.14301E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.853E-03 predicted gradient component= 0.1748367140E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416877514E-01 0.8531273202E-03 0.6816599320E-02 after 1468 steps, step: 0.0001722893 D,D2,D3,E+,E-,E,RMS= -0.14259E-01 -0.14169E-01 -0.14348E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.743E-03 predicted gradient component= 0.1748571776E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416902068E-01 0.7426939679E-03 0.1732909134E-02 after 1469 steps, step: 0.0000463009 D,D2,D3,E+,E-,E,RMS= -0.14283E-01 -0.14169E-01 -0.14396E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.866E-03 predicted gradient component= 0.1748787781E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1416947038E-01 0.8662253272E-03 0.3173740854E-02 after 1470 steps, step: 0.0000362779 D,D2,D3,E+,E-,E,RMS= -0.14255E-01 -0.14170E-01 -0.14339E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.120E-02 predicted gradient component= 0.1750186129E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417040480E-01 0.1195667066E-02 0.6594180395E-02 after 1471 steps, step: 0.0000806622 D,D2,D3,E+,E-,E,RMS= -0.14242E-01 -0.14171E-01 -0.14313E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.270E-02 predicted gradient component= 0.1745331701E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417082545E-01 0.2699590897E-02 0.2968414531E-02 after 1472 steps, step: 0.0002501942 D,D2,D3,E+,E-,E,RMS= -0.14300E-01 -0.14172E-01 -0.14427E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.983E-03 predicted gradient component= 0.1747207534E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417196842E-01 0.9829487817E-03 0.8065026709E-02 after 1473 steps, step: 0.0000670535 D,D2,D3,E+,E-,E,RMS= -0.14230E-01 -0.14173E-01 -0.14287E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.822E-03 predicted gradient component= 0.1750220235E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417256337E-01 0.8218805023E-03 0.4197860060E-02 after 1474 steps, step: 0.0001198225 D,D2,D3,E+,E-,E,RMS= -0.14261E-01 -0.14173E-01 -0.14349E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.106E-02 predicted gradient component= 0.1750106549E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417317276E-01 0.1060404958E-02 0.4299629276E-02 after 1475 steps, step: 0.0002066166 D,D2,D3,E+,E-,E,RMS= -0.14289E-01 -0.14173E-01 -0.14405E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.407E-02 predicted gradient component= 0.1747332590E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417292796E-01 0.4065623320E-02 0.1727238969E-02 after 1476 steps, step: 0.0005212818 D,D2,D3,E+,E-,E,RMS= -0.14247E-01 -0.14174E-01 -0.14320E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.118E-02 predicted gradient component= 0.1748526302E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417442754E-01 0.1184930208E-02 0.1057946836E-01 after 1477 steps, step: 0.0000466272 D,D2,D3,E+,E-,E,RMS= -0.14230E-01 -0.14175E-01 -0.14285E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.830E-03 predicted gradient component= 0.1748344403E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417488896E-01 0.8298255390E-03 0.3255194733E-02 after 1478 steps, step: 0.0000656792 D,D2,D3,E+,E-,E,RMS= -0.14252E-01 -0.14176E-01 -0.14328E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.107E-02 predicted gradient component= 0.1750515821E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417565338E-01 0.1066536873E-02 0.5392518916E-02 after 1479 steps, step: 0.0002446677 D,D2,D3,E+,E-,E,RMS= -0.14249E-01 -0.14177E-01 -0.14322E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.111E-02 predicted gradient component= 0.1747537226E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417655332E-01 0.1109672797E-02 0.6348077589E-02 after 1480 steps, step: 0.0002846045 D,D2,D3,E+,E-,E,RMS= -0.14258E-01 -0.14175E-01 -0.14341E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.521E-02 predicted gradient component= 0.1750959200E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417485517E-01 0.5209690469E-02 0.1198000680E-01 after 1481 steps, step: 0.0006879053 D,D2,D3,E+,E-,E,RMS= -0.14283E-01 -0.14178E-01 -0.14388E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.753E-03 predicted gradient component= 0.1748378509E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417763111E-01 0.7527219331E-03 0.1957968228E-01 after 1482 steps, step: 0.0002561646 D,D2,D3,E+,E-,E,RMS= -0.14269E-01 -0.14178E-01 -0.14359E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.692E-03 predicted gradient component= 0.1749572220E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417781037E-01 0.6916165917E-03 0.1264389148E-02 after 1483 steps, step: 0.0000230541 D,D2,D3,E+,E-,E,RMS= -0.14259E-01 -0.14179E-01 -0.14339E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.112E-02 predicted gradient component= 0.1749901912E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417879471E-01 0.1124385287E-02 0.6942323229E-02 after 1484 steps, step: 0.0001167267 D,D2,D3,E+,E-,E,RMS= -0.14281E-01 -0.14179E-01 -0.14383E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.344E-02 predicted gradient component= 0.1747253009E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417879605E-01 0.3442053661E-02 0.9454948848E-05 after 1485 steps, step: 0.0002493221 D,D2,D3,E+,E-,E,RMS= -0.14261E-01 -0.14180E-01 -0.14342E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.108E-02 predicted gradient component= 0.1749720013E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418009610E-01 0.1079332908E-02 0.9168131873E-02 after 1486 steps, step: 0.0000779954 D,D2,D3,E+,E-,E,RMS= -0.14290E-01 -0.14181E-01 -0.14398E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.828E-03 predicted gradient component= 0.1747821443E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418055277E-01 0.8282369360E-03 0.3220418514E-02 after 1487 steps, step: 0.0001293436 D,D2,D3,E+,E-,E,RMS= -0.14274E-01 -0.14181E-01 -0.14366E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.104E-02 predicted gradient component= 0.1748696832E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418122562E-01 0.1037918373E-02 0.4744628743E-02 after 1488 steps, step: 0.0002647141 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14182E-01 -0.14374E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.121E-02 predicted gradient component= 0.1747832812E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418237719E-01 0.1212052568E-02 0.8119695482E-02 after 1489 steps, step: 0.0003734117 D,D2,D3,E+,E-,E,RMS= -0.14293E-01 -0.14179E-01 -0.14406E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.740E-02 predicted gradient component= 0.1748378509E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1417910107E-01 0.7397539062E-02 0.2310525825E-01 after 1490 steps, step: 0.0009196610 D,D2,D3,E+,E-,E,RMS= -0.14285E-01 -0.14184E-01 -0.14385E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.988E-03 predicted gradient component= 0.1749492640E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418411259E-01 0.9883171415E-03 0.3533196859E-01 after 1491 steps, step: 0.0002266623 D,D2,D3,E+,E-,E,RMS= -0.14239E-01 -0.14184E-01 -0.14294E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.693E-03 predicted gradient component= 0.1749447165E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418436912E-01 0.6934093087E-03 0.1808506731E-02 after 1492 steps, step: 0.0000241371 D,D2,D3,E+,E-,E,RMS= -0.14294E-01 -0.14185E-01 -0.14403E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.690E-03 predicted gradient component= 0.1751163836E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418481984E-01 0.6899448805E-03 0.3177453111E-02 after 1493 steps, step: 0.0000793698 D,D2,D3,E+,E-,E,RMS= -0.14279E-01 -0.14185E-01 -0.14372E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.253E-02 predicted gradient component= 0.1750140655E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418476644E-01 0.2525982884E-02 0.3764377128E-03 after 1494 steps, step: 0.0001785871 D,D2,D3,E+,E-,E,RMS= -0.14264E-01 -0.14185E-01 -0.14342E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.846E-03 predicted gradient component= 0.1748946943E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418534288E-01 0.8460051056E-03 0.4063632109E-02 after 1495 steps, step: 0.0000113559 D,D2,D3,E+,E-,E,RMS= -0.14312E-01 -0.14186E-01 -0.14438E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.559E-03 predicted gradient component= 0.1751277523E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418556913E-01 0.5589163335E-03 0.1594960793E-02 after 1496 steps, step: 0.0000656156 D,D2,D3,E+,E-,E,RMS= -0.14284E-01 -0.14186E-01 -0.14381E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.880E-03 predicted gradient component= 0.1748526302E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418592751E-01 0.8798960506E-03 0.2526306461E-02 after 1497 steps, step: 0.0001734125 D,D2,D3,E+,E-,E,RMS= -0.14291E-01 -0.14186E-01 -0.14396E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.119E-02 predicted gradient component= 0.1750072443E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418646659E-01 0.1190982193E-02 0.3799921992E-02 after 1498 steps, step: 0.0002386864 D,D2,D3,E+,E-,E,RMS= -0.14270E-01 -0.14187E-01 -0.14353E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.362E-02 predicted gradient component= 0.1751823220E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418676969E-01 0.3620957815E-02 0.2136495758E-02 after 1499 steps, step: 0.0007485240 D,D2,D3,E+,E-,E,RMS= -0.14285E-01 -0.14188E-01 -0.14383E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.121E-02 predicted gradient component= 0.1747491751E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418813259E-01 0.1213043324E-02 0.9605964738E-02 after 1500 steps, step: 0.0001423444 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14189E-01 -0.14368E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.746E-03 predicted gradient component= 0.1749242529E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418851500E-01 0.7458193404E-03 0.2695177954E-02 after 1501 steps, step: 0.0000317471 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14189E-01 -0.14367E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.759E-03 predicted gradient component= 0.1748662726E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418888283E-01 0.7594827320E-03 0.2592372853E-02 after 1502 steps, step: 0.0001136420 D,D2,D3,E+,E-,E,RMS= -0.14304E-01 -0.14189E-01 -0.14419E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.903E-03 predicted gradient component= 0.1750572665E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1418940838E-01 0.9030887829E-03 0.3703822517E-02 after 1503 steps, step: 0.0001796626 D,D2,D3,E+,E-,E,RMS= -0.14270E-01 -0.14190E-01 -0.14351E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.157E-02 predicted gradient component= 0.1748912837E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419008982E-01 0.1566815650E-02 0.4802229275E-02 after 1504 steps, step: 0.0004873227 D,D2,D3,E+,E-,E,RMS= -0.14306E-01 -0.14191E-01 -0.14422E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.137E-02 predicted gradient component= 0.1751550371E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419068083E-01 0.1373306131E-02 0.4164756856E-02 after 1505 steps, step: 0.0002300398 D,D2,D3,E+,E-,E,RMS= -0.14263E-01 -0.14191E-01 -0.14334E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.990E-03 predicted gradient component= 0.1750993306E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419109246E-01 0.9903328223E-03 0.2900629886E-02 after 1506 steps, step: 0.0000204645 D,D2,D3,E+,E-,E,RMS= -0.14295E-01 -0.14192E-01 -0.14397E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.896E-03 predicted gradient component= 0.1751982381E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419186889E-01 0.8955055529E-03 0.5470932837E-02 after 1507 steps, step: 0.0001884277 D,D2,D3,E+,E-,E,RMS= -0.14278E-01 -0.14192E-01 -0.14364E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.188E-02 predicted gradient component= 0.1749913281E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419224967E-01 0.1881988338E-02 0.2683013830E-02 after 1508 steps, step: 0.0003777584 D,D2,D3,E+,E-,E,RMS= -0.14276E-01 -0.14193E-01 -0.14360E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.105E-02 predicted gradient component= 0.1752619028E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419276094E-01 0.1045747673E-02 0.3602387414E-02 after 1509 steps, step: 0.0001182484 D,D2,D3,E+,E-,E,RMS= -0.14264E-01 -0.14193E-01 -0.14334E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.705E-03 predicted gradient component= 0.1752971457E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419326920E-01 0.7049888841E-03 0.3580979378E-02 after 1510 steps, step: 0.0002907447 D,D2,D3,E+,E-,E,RMS= -0.14262E-01 -0.14194E-01 -0.14330E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.708E-03 predicted gradient component= 0.1749424428E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419350184E-01 0.7084345708E-03 0.1639028405E-02 after 1511 steps, step: 0.0001510346 D,D2,D3,E+,E-,E,RMS= -0.14305E-01 -0.14194E-01 -0.14417E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.180E-02 predicted gradient component= 0.1750379397E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419410302E-01 0.1802252855E-02 0.4235407464E-02 after 1512 steps, step: 0.0004196530 D,D2,D3,E+,E-,E,RMS= -0.14263E-01 -0.14195E-01 -0.14331E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.801E-03 predicted gradient component= 0.1750129286E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419479946E-01 0.8012337979E-03 0.4906315328E-02 after 1513 steps, step: 0.0003858657 D,D2,D3,E+,E-,E,RMS= -0.14273E-01 -0.14195E-01 -0.14350E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.708E-03 predicted gradient component= 0.1752812295E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419528423E-01 0.7076616560E-03 0.3415039811E-02 after 1514 steps, step: 0.0001199251 D,D2,D3,E+,E-,E,RMS= -0.14254E-01 -0.14196E-01 -0.14311E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.135E-02 predicted gradient component= 0.1749674539E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419595250E-01 0.1354089416E-02 0.4707464654E-02 after 1515 steps, step: 0.0002515356 D,D2,D3,E+,E-,E,RMS= -0.14277E-01 -0.14196E-01 -0.14358E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.160E-02 predicted gradient component= 0.1750652245E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419635848E-01 0.1597876517E-02 0.2859716901E-02 after 1516 steps, step: 0.0001841976 D,D2,D3,E+,E-,E,RMS= -0.14230E-01 -0.14197E-01 -0.14263E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.818E-03 predicted gradient component= 0.1750800038E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419682946E-01 0.8183177638E-03 0.3317490980E-02 after 1517 steps, step: 0.0000132309 D,D2,D3,E+,E-,E,RMS= -0.14307E-01 -0.14197E-01 -0.14416E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.812E-03 predicted gradient component= 0.1752300705E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419736898E-01 0.8120979223E-03 0.3800173466E-02 after 1518 steps, step: 0.0000447875 D,D2,D3,E+,E-,E,RMS= -0.14332E-01 -0.14198E-01 -0.14467E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.915E-03 predicted gradient component= 0.1752209755E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419776623E-01 0.9148488555E-03 0.2798003468E-02 after 1519 steps, step: 0.0000748706 D,D2,D3,E+,E-,E,RMS= -0.14298E-01 -0.14197E-01 -0.14399E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.417E-02 predicted gradient component= 0.1751470791E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419695153E-01 0.4174788428E-02 0.5738571075E-02 after 1520 steps, step: 0.0002410906 D,D2,D3,E+,E-,E,RMS= -0.14279E-01 -0.14199E-01 -0.14359E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.721E-03 predicted gradient component= 0.1751425316E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419867620E-01 0.7207094967E-03 0.1214666785E-01 after 1521 steps, step: 0.0000289935 D,D2,D3,E+,E-,E,RMS= -0.14289E-01 -0.14199E-01 -0.14378E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.563E-03 predicted gradient component= 0.1751163836E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419886008E-01 0.5632914287E-03 0.1295022982E-02 after 1522 steps, step: 0.0000246702 D,D2,D3,E+,E-,E,RMS= -0.14293E-01 -0.14199E-01 -0.14386E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.722E-03 predicted gradient component= 0.1752084700E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419929705E-01 0.7217505680E-03 0.3077417801E-02 after 1523 steps, step: 0.0001153023 D,D2,D3,E+,E-,E,RMS= -0.14287E-01 -0.14200E-01 -0.14375E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.183E-02 predicted gradient component= 0.1750447609E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419953611E-01 0.1831510604E-02 0.1683572968E-02 after 1524 steps, step: 0.0001445185 D,D2,D3,E+,E-,E,RMS= -0.14329E-01 -0.14200E-01 -0.14458E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.826E-03 predicted gradient component= 0.1750061074E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1419997343E-01 0.8258507778E-03 0.3079709502E-02 after 1525 steps, step: 0.0000624783 D,D2,D3,E+,E-,E,RMS= -0.14283E-01 -0.14200E-01 -0.14365E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.616E-03 predicted gradient component= 0.1750288448E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420028657E-01 0.6163235872E-03 0.2205192089E-02 after 1526 steps, step: 0.0000713297 D,D2,D3,E+,E-,E,RMS= -0.14275E-01 -0.14201E-01 -0.14349E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.730E-03 predicted gradient component= 0.1752675871E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420052680E-01 0.7301079479E-03 0.1691676691E-02 after 1527 steps, step: 0.0000696447 D,D2,D3,E+,E-,E,RMS= -0.14299E-01 -0.14201E-01 -0.14397E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.134E-02 predicted gradient component= 0.1752539447E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420106292E-01 0.1343837538E-02 0.3775262137E-02 after 1528 steps, step: 0.0001690798 D,D2,D3,E+,E-,E,RMS= -0.14279E-01 -0.14202E-01 -0.14357E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.113E-02 predicted gradient component= 0.1753119250E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420152189E-01 0.1132837174E-02 0.3231839898E-02 after 1529 steps, step: 0.0002332717 D,D2,D3,E+,E-,E,RMS= -0.14289E-01 -0.14202E-01 -0.14376E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.534E-03 predicted gradient component= 0.1751152467E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420181199E-01 0.5336477513E-03 0.2042662030E-02 after 1530 steps, step: 0.0000187938 D,D2,D3,E+,E-,E,RMS= -0.14250E-01 -0.14202E-01 -0.14298E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.523E-03 predicted gradient component= 0.1753494416E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420198081E-01 0.5229053512E-03 0.1188676166E-02 after 1531 steps, step: 0.0000177925 D,D2,D3,E+,E-,E,RMS= -0.14326E-01 -0.14202E-01 -0.14450E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.529E-03 predicted gradient component= 0.1751425316E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420224337E-01 0.5285987906E-03 0.1848718872E-02 after 1532 steps, step: 0.0000572062 D,D2,D3,E+,E-,E,RMS= -0.14318E-01 -0.14202E-01 -0.14434E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.262E-02 predicted gradient component= 0.1752221124E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420222274E-01 0.2624974002E-02 0.1452025603E-03 after 1533 steps, step: 0.0002326634 D,D2,D3,E+,E-,E,RMS= -0.14284E-01 -0.14203E-01 -0.14364E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.663E-03 predicted gradient component= 0.1750606771E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420300087E-01 0.6630472692E-03 0.5478622905E-02 after 1534 steps, step: 0.0000445841 D,D2,D3,E+,E-,E,RMS= -0.14262E-01 -0.14203E-01 -0.14320E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.544E-03 predicted gradient component= 0.1748969680E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420316160E-01 0.5442408766E-03 0.1131616763E-02 after 1535 steps, step: 0.0000267173 D,D2,D3,E+,E-,E,RMS= -0.14308E-01 -0.14204E-01 -0.14413E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.717E-03 predicted gradient component= 0.1750936462E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420353210E-01 0.7169316412E-03 0.2608524820E-02 after 1536 steps, step: 0.0001493582 D,D2,D3,E+,E-,E,RMS= -0.14274E-01 -0.14203E-01 -0.14344E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.243E-02 predicted gradient component= 0.1751357104E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420334285E-01 0.2428052957E-02 0.1332448383E-02 after 1537 steps, step: 0.0002120313 D,D2,D3,E+,E-,E,RMS= -0.14287E-01 -0.14204E-01 -0.14370E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.605E-03 predicted gradient component= 0.1752596290E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420388872E-01 0.6051202900E-03 0.3843152875E-02 after 1538 steps, step: 0.0000382273 D,D2,D3,E+,E-,E,RMS= -0.14307E-01 -0.14204E-01 -0.14411E-01 -1034.39683734 -1034.39683737 -1034.39683735 0.448E-03 predicted gradient component= 0.1751971013E-04 xmylbfgs> Eigenvalue, RMS, % change= -0.1420399271E-01 0.4482883613E-03 0.7321125934E-03 after 1539 steps, step: 0.0000217450 xmylbfgs> Smallest eigenvalue converged in 1539 steps. Eigenvalue= -0.0142040 RMS force= 0.0004483 % change= 0.73211E-03 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001508427 beig> Overlap with previous vector= -0.0540414 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.175173E-04 -0.142040E-01 0.123326E-02 0.110000E+00 0.181169E-03 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1034.396837 0.8996685340E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0000000000 mylbfgs> Final energy is -1034.3968373383623 bfgsts> RMS grad= 0.0000009 subspace grad= 0.0000009 unscaled EF step length= 0.0012333 Converged to TS (number of iterations): 1 Energy: -1034.3968373383623 geopt> Energy of TS is: -1034.3968373384 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.00032 0.00041 0.00056 106813.44681 148566.90845 188622.00726 symmetry> The full molecular point group is C1 . symmetry> The largest Abelian subgroup of the full molecular point group is C1 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 1 geopt> **** CONVERGED **** bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.320023E-08 -0.142040E-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= -1034.39683733836 -1034.40085183625 -1034.40534460906 -0.850727069928325E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40534460906 -1034.40790368926 -0.110663508937705E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40790368922 -1034.40903019413 -0.121928557705360E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40903019412 -1034.40943563947 -0.125983011087101E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40943563947 -1034.40954454882 -0.127072104589843E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40954454884 -1034.40955016010 -0.127128217359314E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955016010 -1034.40952811966 -0.127128217409336E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955389566 -1034.40955016012 -0.127165572991998E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955255426 -1034.40955389566 -0.127165573007915E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955389566 -1034.40955335273 -0.127165572962440E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955370994 -1034.40955389566 -0.127165572960166E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955389565 -1034.40955380733 -0.127165572832837E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955387257 -1034.40955389566 -0.127165572960166E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955389565 -1034.40955388029 -0.127165572921513E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955389389 -1034.40955389566 -0.127165573021557E-01 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40955389566 -1034.40955389249 -0.127165572946524E-01 path> golden section + pushoff, energy, delta, step: -1034.40955389566 -0.127165572946524E-01 1.91474809175342 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1034.409554 0.9752347254E-01 after 0 steps energy increase: -1034.40955389601 to -1027.61244011703 decreasing step to 0.10000000E-01 energy increase: -1034.40955389601 to -1034.37359678050 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1034.412405 0.6535411347E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1034.416453 0.4452720934E-01 after 2 steps, step: 0.26707E-02 mylbfgs> Energy and RMS force= -1034.418166 0.3206314177E-01 after 3 steps, step: 0.22589E-02 mylbfgs> Energy and RMS force= -1034.418342 0.5185148865E-01 after 4 steps, step: 0.19962E-02 mylbfgs> Energy and RMS force= -1034.418936 0.1822514823E-01 after 5 steps, step: 0.59487E-03 mylbfgs> Energy and RMS force= -1034.419152 0.1451931914E-01 after 6 steps, step: 0.43527E-03 mylbfgs> Energy and RMS force= -1034.419628 0.1916148512E-01 after 7 steps, step: 0.16046E-02 mylbfgs> Energy and RMS force= -1034.420007 0.1898942944E-01 after 8 steps, step: 0.18063E-02 energy increase: -1034.42000660640 to -1034.41959477851 decreasing step to 0.33689606E-03 mylbfgs> Energy and RMS force= -1034.420080 0.1626702049E-01 after 9 steps, step: 0.33690E-03 mylbfgs> Energy and RMS force= -1034.420323 0.9660570085E-02 after 10 steps, step: 0.17883E-02 mylbfgs> Energy and RMS force= -1034.420455 0.8940363258E-02 after 11 steps, step: 0.80785E-03 mylbfgs> Energy and RMS force= -1034.420710 0.1488702159E-01 after 12 steps, step: 0.22599E-02 mylbfgs> Energy and RMS force= -1034.420639 0.3428886866E-01 after 13 steps, step: 0.24487E-02 mylbfgs> Energy and RMS force= -1034.420898 0.9435234232E-02 after 14 steps, step: 0.88572E-03 mylbfgs> Energy and RMS force= -1034.420960 0.7125643361E-02 after 15 steps, step: 0.27690E-03 mylbfgs> Energy and RMS force= -1034.421096 0.1053169806E-01 after 16 steps, step: 0.12765E-02 mylbfgs> Energy and RMS force= -1034.421218 0.1068140692E-01 after 17 steps, step: 0.15175E-02 mylbfgs> Energy and RMS force= -1034.421134 0.4043516682E-01 after 18 steps, step: 0.34530E-02 mylbfgs> Energy and RMS force= -1034.421430 0.6755336049E-02 after 19 steps, step: 0.46209E-03 mylbfgs> Energy and RMS force= -1034.421457 0.4292823926E-02 after 20 steps, step: 0.20435E-03 mylbfgs> Energy and RMS force= -1034.421496 0.5174936315E-02 after 21 steps, step: 0.60261E-03 mylbfgs> Energy and RMS force= -1034.421543 0.7584041441E-02 after 22 steps, step: 0.77300E-03 mylbfgs> Energy and RMS force= -1034.421603 0.8318672855E-02 after 23 steps, step: 0.17912E-02 mylbfgs> Energy and RMS force= -1034.421651 0.5733686300E-02 after 24 steps, step: 0.89494E-03 mylbfgs> Energy and RMS force= -1034.421687 0.5498419147E-02 after 25 steps, step: 0.56125E-03 mylbfgs> Energy and RMS force= -1034.421723 0.6788009301E-02 after 26 steps, step: 0.72897E-03 mylbfgs> Energy and RMS force= -1034.421771 0.6156116193E-02 after 27 steps, step: 0.12040E-02 mylbfgs> Energy and RMS force= -1034.421815 0.7421750880E-02 after 28 steps, step: 0.13365E-02 mylbfgs> Energy and RMS force= -1034.421851 0.6576674579E-02 after 29 steps, step: 0.12697E-02 mylbfgs> Energy and RMS force= -1034.421878 0.5231500563E-02 after 30 steps, step: 0.27423E-03 mylbfgs> Energy and RMS force= -1034.421938 0.5950340830E-02 after 31 steps, step: 0.11199E-02 mylbfgs> Energy and RMS force= -1034.421977 0.1154782928E-01 after 32 steps, step: 0.17388E-02 mylbfgs> Energy and RMS force= -1034.422027 0.6902149972E-02 after 33 steps, step: 0.11174E-02 mylbfgs> Energy and RMS force= -1034.422083 0.5357452169E-02 after 34 steps, step: 0.18672E-02 mylbfgs> Energy and RMS force= -1034.422120 0.6474466252E-02 after 35 steps, step: 0.13587E-02 mylbfgs> Energy and RMS force= -1034.422165 0.8920315733E-02 after 36 steps, step: 0.24027E-02 mylbfgs> Energy and RMS force= -1034.422207 0.5105386199E-02 after 37 steps, step: 0.65779E-03 mylbfgs> Energy and RMS force= -1034.422241 0.5084095816E-02 after 38 steps, step: 0.54668E-03 mylbfgs> Energy and RMS force= -1034.422275 0.5977180159E-02 after 39 steps, step: 0.95122E-03 mylbfgs> Energy and RMS force= -1034.422299 0.1009606611E-01 after 40 steps, step: 0.20771E-02 mylbfgs> Energy and RMS force= -1034.422333 0.4457181786E-02 after 41 steps, step: 0.46022E-03 mylbfgs> Energy and RMS force= -1034.422357 0.4426591143E-02 after 42 steps, step: 0.70547E-03 mylbfgs> Energy and RMS force= -1034.422385 0.5811599443E-02 after 43 steps, step: 0.10828E-02 mylbfgs> Energy and RMS force= -1034.422430 0.9536875850E-02 after 44 steps, step: 0.21630E-02 mylbfgs> Energy and RMS force= -1034.422478 0.6325616813E-02 after 45 steps, step: 0.24750E-02 mylbfgs> Energy and RMS force= -1034.422510 0.4206067221E-02 after 46 steps, step: 0.57547E-03 mylbfgs> Energy and RMS force= -1034.422551 0.5691061706E-02 after 47 steps, step: 0.11160E-02 mylbfgs> Energy and RMS force= -1034.422572 0.8806719753E-02 after 48 steps, step: 0.13229E-02 mylbfgs> Energy and RMS force= -1034.422600 0.5606778713E-02 after 49 steps, step: 0.78289E-03 mylbfgs> Energy and RMS force= -1034.422640 0.4317048982E-02 after 50 steps, step: 0.19740E-02 mylbfgs> Energy and RMS force= -1034.422661 0.5158491731E-02 after 51 steps, step: 0.10388E-02 mylbfgs> Energy and RMS force= -1034.422702 0.7658254078E-02 after 52 steps, step: 0.29199E-02 mylbfgs> Energy and RMS force= -1034.422742 0.5779028324E-02 after 53 steps, step: 0.13975E-02 mylbfgs> Energy and RMS force= -1034.422774 0.5325121883E-02 after 54 steps, step: 0.65392E-03 mylbfgs> Energy and RMS force= -1034.422816 0.7977760339E-02 after 55 steps, step: 0.16199E-02 mylbfgs> Energy and RMS force= -1034.422848 0.7789384927E-02 after 56 steps, step: 0.18575E-02 mylbfgs> Energy and RMS force= -1034.422876 0.5203042869E-02 after 57 steps, step: 0.94570E-03 mylbfgs> Energy and RMS force= -1034.422917 0.4973454414E-02 after 58 steps, step: 0.25595E-02 mylbfgs> Energy and RMS force= -1034.422941 0.5963464233E-02 after 59 steps, step: 0.13676E-02 mylbfgs> Energy and RMS force= -1034.422988 0.5653374116E-02 after 60 steps, step: 0.26513E-02 mylbfgs> Energy and RMS force= -1034.422993 0.1717898638E-01 after 61 steps, step: 0.34962E-02 mylbfgs> Energy and RMS force= -1034.423058 0.5116565994E-02 after 62 steps, step: 0.29472E-03 mylbfgs> Energy and RMS force= -1034.423077 0.3443219667E-02 after 63 steps, step: 0.23673E-03 mylbfgs> Energy and RMS force= -1034.423103 0.4641350529E-02 after 64 steps, step: 0.90825E-03 mylbfgs> Energy and RMS force= -1034.423143 0.5602835948E-02 after 65 steps, step: 0.18980E-02 mylbfgs> Energy and RMS force= -1034.423151 0.1675337350E-01 after 66 steps, step: 0.53224E-02 mylbfgs> Energy and RMS force= -1034.423228 0.4780524948E-02 after 67 steps, step: 0.80289E-03 mylbfgs> Energy and RMS force= -1034.423250 0.3902972168E-02 after 68 steps, step: 0.54519E-03 mylbfgs> Energy and RMS force= -1034.423287 0.5314650607E-02 after 69 steps, step: 0.18931E-02 mylbfgs> Energy and RMS force= -1034.423324 0.1059994233E-01 after 70 steps, step: 0.30296E-02 mylbfgs> Energy and RMS force= -1034.423374 0.6183490076E-02 after 71 steps, step: 0.24813E-02 mylbfgs> Energy and RMS force= -1034.423423 0.5009612920E-02 after 72 steps, step: 0.23739E-02 mylbfgs> Energy and RMS force= -1034.423473 0.7007960004E-02 after 73 steps, step: 0.26526E-02 mylbfgs> Energy and RMS force= -1034.423528 0.1043256608E-01 after 74 steps, step: 0.46081E-02 mylbfgs> Energy and RMS force= -1034.423591 0.7080954326E-02 after 75 steps, step: 0.26091E-02 mylbfgs> Energy and RMS force= -1034.423661 0.6522294319E-02 after 76 steps, step: 0.34834E-02 mylbfgs> Energy and RMS force= -1034.423706 0.9089109526E-02 after 77 steps, step: 0.31000E-02 mylbfgs> Energy and RMS force= -1034.423756 0.6865265501E-02 after 78 steps, step: 0.22706E-02 mylbfgs> Energy and RMS force= -1034.423836 0.6489717633E-02 after 79 steps, step: 0.46680E-02 mylbfgs> Energy and RMS force= -1034.423877 0.1064291730E-01 after 80 steps, step: 0.41971E-02 mylbfgs> Energy and RMS force= -1034.423924 0.6412792396E-02 after 81 steps, step: 0.15675E-02 mylbfgs> Energy and RMS force= -1034.423983 0.6110583426E-02 after 82 steps, step: 0.24507E-02 mylbfgs> Energy and RMS force= -1034.424036 0.8064740115E-02 after 83 steps, step: 0.29793E-02 mylbfgs> Energy and RMS force= -1034.424104 0.1305604396E-01 after 84 steps, step: 0.68198E-02 mylbfgs> Energy and RMS force= -1034.424186 0.7627935864E-02 after 85 steps, step: 0.34306E-02 mylbfgs> Energy and RMS force= -1034.424270 0.7691609441E-02 after 86 steps, step: 0.39133E-02 mylbfgs> Energy and RMS force= -1034.424349 0.8289833859E-02 after 87 steps, step: 0.46062E-02 mylbfgs> Energy and RMS force= -1034.424403 0.1819774840E-01 after 88 steps, step: 0.82530E-02 mylbfgs> Energy and RMS force= -1034.424501 0.7067575534E-02 after 89 steps, step: 0.26822E-02 mylbfgs> Energy and RMS force= -1034.424553 0.5932783651E-02 after 90 steps, step: 0.14635E-02 mylbfgs> Energy and RMS force= -1034.424620 0.8327253342E-02 after 91 steps, step: 0.34413E-02 mylbfgs> Energy and RMS force= -1034.424705 0.1275253925E-01 after 92 steps, step: 0.61525E-02 mylbfgs> Energy and RMS force= -1034.424812 0.8445119198E-02 after 93 steps, step: 0.79525E-02 mylbfgs> Energy and RMS force= -1034.424908 0.6791229148E-02 after 94 steps, step: 0.53228E-02 mylbfgs> Energy and RMS force= -1034.425018 0.1414200251E-01 after 95 steps, step: 0.87206E-02 mylbfgs> Energy and RMS force= -1034.425115 0.1207808689E-01 after 96 steps, step: 0.54776E-02 mylbfgs> Energy and RMS force= -1034.425203 0.9631248330E-02 after 97 steps, step: 0.27642E-02 mylbfgs> Energy and RMS force= -1034.425364 0.1179637584E-01 after 98 steps, step: 0.10685E-01 mylbfgs> Energy and RMS force= -1034.425413 0.1444262868E-01 after 99 steps, step: 0.67304E-02 mylbfgs> Energy and RMS force= -1034.425469 0.7804354892E-02 after 100 steps, step: 0.30460E-03 mylbfgs> Energy and RMS force= -1034.425540 0.6010249973E-02 after 101 steps, step: 0.26042E-02 mylbfgs> Energy and RMS force= -1034.425604 0.8692361153E-02 after 102 steps, step: 0.44689E-02 mylbfgs> Energy and RMS force= -1034.425716 0.1028287929E-01 after 103 steps, step: 0.76446E-02 energy increase: -1034.42571626422 to -1034.42554777743 decreasing step to 0.19953465E-02 mylbfgs> Energy and RMS force= -1034.425748 0.1006922794E-01 after 104 steps, step: 0.19953E-02 mylbfgs> Energy and RMS force= -1034.425910 0.9040519282E-02 after 105 steps, step: 0.13639E-01 mylbfgs> Energy and RMS force= -1034.426096 0.7896389595E-02 after 106 steps, step: 0.12173E-01 energy increase: -1034.42609568797 to -1034.42599355501 decreasing step to 0.26843665E-02 mylbfgs> Energy and RMS force= -1034.426153 0.7358984685E-02 after 107 steps, step: 0.26844E-02 mylbfgs> Energy and RMS force= -1034.426435 0.8023684942E-02 after 108 steps, step: 0.20609E-01 energy increase: -1034.42643526808 to -1034.42625136162 decreasing step to 0.17583095E-02 mylbfgs> Energy and RMS force= -1034.426468 0.7534851652E-02 after 109 steps, step: 0.17583E-02 mylbfgs> Energy and RMS force= -1034.426625 0.1227390711E-01 after 110 steps, step: 0.69330E-02 mylbfgs> Energy and RMS force= -1034.426835 0.1185111695E-01 after 111 steps, step: 0.11710E-01 mylbfgs> Energy and RMS force= -1034.426977 0.2260719509E-01 after 112 steps, step: 0.16803E-01 mylbfgs> Energy and RMS force= -1034.427162 0.7857920373E-02 after 113 steps, step: 0.80564E-02 mylbfgs> Energy and RMS force= -1034.427247 0.7696707962E-02 after 114 steps, step: 0.23747E-02 mylbfgs> Energy and RMS force= -1034.427386 0.1117911643E-01 after 115 steps, step: 0.69197E-02 mylbfgs> Energy and RMS force= -1034.427423 0.3077892153E-01 after 116 steps, step: 0.16849E-01 mylbfgs> Energy and RMS force= -1034.427651 0.1127617975E-01 after 117 steps, step: 0.19078E-02 mylbfgs> Energy and RMS force= -1034.427765 0.8028853581E-02 after 118 steps, step: 0.47706E-02 mylbfgs> Energy and RMS force= -1034.427882 0.1009690215E-01 after 119 steps, step: 0.89394E-02 mylbfgs> Energy and RMS force= -1034.428058 0.1078486402E-01 after 120 steps, step: 0.12215E-01 mylbfgs> Energy and RMS force= -1034.428264 0.3343582026E-01 after 121 steps, step: 0.31008E-01 mylbfgs> Energy and RMS force= -1034.428617 0.1136722763E-01 after 122 steps, step: 0.16391E-01 mylbfgs> Energy and RMS force= -1034.428780 0.9102602289E-02 after 123 steps, step: 0.24966E-02 mylbfgs> Energy and RMS force= -1034.429018 0.1358459005E-01 after 124 steps, step: 0.98323E-02 mylbfgs> Energy and RMS force= -1034.429088 0.3653757996E-01 after 125 steps, step: 0.25926E-01 mylbfgs> Energy and RMS force= -1034.429425 0.1509568540E-01 after 126 steps, step: 0.10291E-02 mylbfgs> Energy and RMS force= -1034.429667 0.1075522102E-01 after 127 steps, step: 0.10753E-01 mylbfgs> Energy and RMS force= -1034.429923 0.1515047259E-01 after 128 steps, step: 0.20906E-01 mylbfgs> Energy and RMS force= -1034.430353 0.1763937135E-01 after 129 steps, step: 0.29544E-01 energy increase: -1034.43035293948 to -1034.42944446443 decreasing step to 0.94149887E-02 mylbfgs> Energy and RMS force= -1034.430501 0.1858744397E-01 after 130 steps, step: 0.94150E-02 mylbfgs> Energy and RMS force= -1034.431301 0.1768908702E-01 after 131 steps, step: 0.69598E-01 mylbfgs> Energy and RMS force= -1034.432173 0.2123000137E-01 after 132 steps, step: 0.62343E-01 mylbfgs> Energy and RMS force= -1034.432914 0.3021645678E-01 after 133 steps, step: 0.61685E-01 mylbfgs> Energy and RMS force= -1034.433479 0.2354345700E-01 after 134 steps, step: 0.29951E-01 mylbfgs> Energy and RMS force= -1034.433863 0.1698180776E-01 after 135 steps, step: 0.93312E-02 mylbfgs> Energy and RMS force= -1034.434612 0.1905680676E-01 after 136 steps, step: 0.72998E-02 mylbfgs> Energy and RMS force= -1034.435312 0.3567921005E-01 after 137 steps, step: 0.56456E-01 mylbfgs> Energy and RMS force= -1034.436148 0.2409613730E-01 after 138 steps, step: 0.72787E-01 mylbfgs> Energy and RMS force= -1034.436835 0.2206234538E-01 after 139 steps, step: 0.86207E-01 mylbfgs> Energy and RMS force= -1034.437394 0.2286466289E-01 after 140 steps, step: 0.58275E-01 mylbfgs> Energy and RMS force= -1034.438007 0.2502054824E-01 after 141 steps, step: 0.33978E-01 mylbfgs> Energy and RMS force= -1034.438843 0.2974410326E-01 after 142 steps, step: 0.41122E-01 mylbfgs> Energy and RMS force= -1034.439590 0.2779152765E-01 after 143 steps, step: 0.20623E-01 mylbfgs> Energy and RMS force= -1034.440355 0.2569682894E-01 after 144 steps, step: 0.51520E-02 mylbfgs> Energy and RMS force= -1034.441669 0.3193903473E-01 after 145 steps, step: 0.54219E-01 mylbfgs> Energy and RMS force= -1034.442479 0.5355714061E-01 after 146 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.443623 0.2787687017E-01 after 147 steps, step: 0.43268E-01 mylbfgs> Energy and RMS force= -1034.444741 0.2504662146E-01 after 148 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.445715 0.3266347448E-01 after 149 steps, step: 0.63604E-01 mylbfgs> Energy and RMS force= -1034.446864 0.3980066278E-01 after 150 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.448349 0.3065459876E-01 after 151 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.450155 0.4155034220E-01 after 152 steps, step: 0.51799E-01 mylbfgs> Energy and RMS force= -1034.451608 0.3312555716E-01 after 153 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.453391 0.3318269263E-01 after 154 steps, step: 0.68437E-01 mylbfgs> Energy and RMS force= -1034.454869 0.6907851310E-01 after 155 steps, step: 0.34428E-01 mylbfgs> Energy and RMS force= -1034.456907 0.3993338136E-01 after 156 steps, step: 0.98315E-01 mylbfgs> Energy and RMS force= -1034.458183 0.3178644698E-01 after 157 steps, step: 0.67749E-01 mylbfgs> Energy and RMS force= -1034.460228 0.4294018371E-01 after 158 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.461663 0.4646593744E-01 after 159 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.463518 0.4247654582E-01 after 160 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.466138 0.4811215582E-01 after 161 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.468659 0.3603856348E-01 after 162 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.471032 0.3861344888E-01 after 163 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.473309 0.7270603364E-01 after 164 steps, step: 0.66258E-01 mylbfgs> Energy and RMS force= -1034.476285 0.4648591828E-01 after 165 steps, step: 0.70888E-01 mylbfgs> Energy and RMS force= -1034.479128 0.4361303055E-01 after 166 steps, step: 0.40177E-01 mylbfgs> Energy and RMS force= -1034.482370 0.5709464699E-01 after 167 steps, step: 0.35193E-01 mylbfgs> Energy and RMS force= -1034.484598 0.4791616041E-01 after 168 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.487514 0.4536846445E-01 after 169 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.489898 0.4999853580E-01 after 170 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.492848 0.4257992956E-01 after 171 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.495585 0.4714728074E-01 after 172 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.498669 0.4261800663E-01 after 173 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.502131 0.4695673676E-01 after 174 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.505054 0.4797017281E-01 after 175 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.509589 0.5078041251E-01 after 176 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.512171 0.6059428207E-01 after 177 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.517129 0.6298092021E-01 after 178 steps, step: 0.21042E-01 mylbfgs> Energy and RMS force= -1034.519448 0.5658313262E-01 after 179 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.525632 0.5108329191E-01 after 180 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.529858 0.7900008607E-01 after 181 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.533684 0.6339220061E-01 after 182 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.537583 0.5573797203E-01 after 183 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.541173 0.4715409731E-01 after 184 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.544259 0.4064574773E-01 after 185 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.547798 0.4842958364E-01 after 186 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.550968 0.4244735160E-01 after 187 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.554167 0.4611601291E-01 after 188 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.558321 0.6097462109E-01 after 189 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.561576 0.5480426041E-01 after 190 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.566485 0.6966256766E-01 after 191 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.570894 0.5651817840E-01 after 192 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.576108 0.5878156682E-01 after 193 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.583745 0.7852635953E-01 after 194 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.588463 0.6512002386E-01 after 195 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.597482 0.1074375927 after 196 steps, step: 0.43713E-01 mylbfgs> Energy and RMS force= -1034.602551 0.8333625184E-01 after 197 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.611623 0.7505506602E-01 after 198 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.618660 0.7825124274E-01 after 199 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.627552 0.1027436532 after 200 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.632468 0.8008448062E-01 after 201 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.638753 0.6937889328E-01 after 202 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.645338 0.7101750186E-01 after 203 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.651689 0.6985836227E-01 after 204 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.660940 0.7523033549E-01 after 205 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.665540 0.7831716116E-01 after 206 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.675136 0.7637393601E-01 after 207 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.680559 0.1161717650 after 208 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.689423 0.7886336478E-01 after 209 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.697138 0.9976159987E-01 after 210 steps, step: 0.58895E-01 mylbfgs> Energy and RMS force= -1034.703482 0.6458932245E-01 after 211 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.709027 0.6511589122E-01 after 212 steps, step: 0.11516E-01 mylbfgs> Energy and RMS force= -1034.715389 0.9163471112E-01 after 213 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.722882 0.7708070798E-01 after 214 steps, step: 0.41471E-01 mylbfgs> Energy and RMS force= -1034.729451 0.6506971466E-01 after 215 steps, step: 0.77257E-01 mylbfgs> Energy and RMS force= -1034.734909 0.6019463669E-01 after 216 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.740626 0.6065049107E-01 after 217 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.746595 0.7371416125E-01 after 218 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.751818 0.6804763813E-01 after 219 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.757808 0.6161051420E-01 after 220 steps, step: 0.19100E-01 mylbfgs> Energy and RMS force= -1034.765118 0.1021360554 after 221 steps, step: 0.29389E-01 mylbfgs> Energy and RMS force= -1034.771140 0.8245452140E-01 after 222 steps, step: 0.13731E-01 mylbfgs> Energy and RMS force= -1034.776372 0.6855311112E-01 after 223 steps, step: 0.30253E-01 mylbfgs> Energy and RMS force= -1034.783949 0.6191811725E-01 after 224 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.790961 0.8008282703E-01 after 225 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.795714 0.7022906781E-01 after 226 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.801813 0.7392917062E-01 after 227 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.808657 0.6517069355E-01 after 228 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.814971 0.6109038700E-01 after 229 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.820472 0.1381972887 after 230 steps, step: 0.83950E-01 mylbfgs> Energy and RMS force= -1034.828243 0.6788596167E-01 after 231 steps, step: 0.18028E-01 mylbfgs> Energy and RMS force= -1034.833087 0.6196730511E-01 after 232 steps, step: 0.21907E-01 mylbfgs> Energy and RMS force= -1034.840817 0.7631507714E-01 after 233 steps, step: 0.20027E-01 mylbfgs> Energy and RMS force= -1034.841754 0.2038292296 after 234 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.851994 0.7384845866E-01 after 235 steps, step: 0.67681E-01 mylbfgs> Energy and RMS force= -1034.856946 0.5456282657E-01 after 236 steps, step: 0.45766E-01 mylbfgs> Energy and RMS force= -1034.860560 0.5971829662E-01 after 237 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.868642 0.9543324949E-01 after 238 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.874052 0.7459215593E-01 after 239 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.879832 0.6315717925E-01 after 240 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.887889 0.1078694804 after 241 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.896248 0.7592308290E-01 after 242 steps, step: 0.52532E-01 mylbfgs> Energy and RMS force= -1034.902542 0.6991408091E-01 after 243 steps, step: 0.36226E-01 mylbfgs> Energy and RMS force= -1034.911977 0.8735602397E-01 after 244 steps, step: 0.26720E-01 mylbfgs> Energy and RMS force= -1034.918429 0.1080656962 after 245 steps, step: 0.47726E-01 mylbfgs> Energy and RMS force= -1034.924249 0.8200465476E-01 after 246 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.931151 0.6140250134E-01 after 247 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.938049 0.5888941824E-01 after 248 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.944087 0.5786348808E-01 after 249 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.951499 0.7075653528E-01 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.958421 0.8530460705E-01 after 251 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.966673 0.7136707893E-01 after 252 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.974209 0.9618753555E-01 after 253 steps, step: 0.67621E-01 mylbfgs> Energy and RMS force= -1034.982212 0.6472070961E-01 after 254 steps, step: 0.23145E-01 mylbfgs> Energy and RMS force= -1034.987686 0.5715067723E-01 after 255 steps, step: 0.31320E-01 mylbfgs> Energy and RMS force= -1034.992424 0.7285964750E-01 after 256 steps, step: 0.20382E-01 mylbfgs> Energy and RMS force= -1034.997259 0.6180410482E-01 after 257 steps, step: 0.50268E-01 mylbfgs> Energy and RMS force= -1035.001992 0.5729517165E-01 after 258 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.007057 0.6288783113E-01 after 259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.011785 0.5144851166E-01 after 260 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.016527 0.5024339743E-01 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.021468 0.7778662457E-01 after 262 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.026883 0.6034577707E-01 after 263 steps, step: 0.62644E-01 mylbfgs> Energy and RMS force= -1035.032261 0.5639745095E-01 after 264 steps, step: 0.50846E-01 mylbfgs> Energy and RMS force= -1035.037017 0.9842103959E-01 after 265 steps, step: 0.17319E-01 mylbfgs> Energy and RMS force= -1035.042101 0.5995280484E-01 after 266 steps, step: 0.17887E-01 mylbfgs> Energy and RMS force= -1035.046803 0.5908522517E-01 after 267 steps, step: 0.25762E-01 mylbfgs> Energy and RMS force= -1035.051387 0.6226605854E-01 after 268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.058565 0.8935212927E-01 after 269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.063922 0.6245807504E-01 after 270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.068520 0.5248929693E-01 after 271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.075758 0.7719419635E-01 after 272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.082950 0.8472543775E-01 after 273 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.089379 0.7440950906E-01 after 274 steps, step: 0.49636E-01 mylbfgs> Energy and RMS force= -1035.098764 0.6755269228E-01 after 275 steps, step: 0.45555E-01 mylbfgs> Energy and RMS force= -1035.104364 0.1295564510 after 276 steps, step: 0.70915E-01 mylbfgs> Energy and RMS force= -1035.111609 0.6868269037E-01 after 277 steps, step: 0.55114E-01 mylbfgs> Energy and RMS force= -1035.117530 0.5813401151E-01 after 278 steps, step: 0.80281E-01 mylbfgs> Energy and RMS force= -1035.121919 0.6280604542E-01 after 279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.128368 0.7859336665E-01 after 280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.134415 0.5813627498E-01 after 281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.139720 0.5952695763E-01 after 282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.144976 0.8988847018E-01 after 283 steps, step: 0.82526E-01 mylbfgs> Energy and RMS force= -1035.149922 0.5904322410E-01 after 284 steps, step: 0.67269E-02 mylbfgs> Energy and RMS force= -1035.156235 0.6522483580E-01 after 285 steps, step: 0.10189E-01 mylbfgs> Energy and RMS force= -1035.162828 0.7543140924E-01 after 286 steps, step: 0.27588E-01 mylbfgs> Energy and RMS force= -1035.168494 0.1115079834 after 287 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.175737 0.6044492417E-01 after 288 steps, step: 0.70514E-01 mylbfgs> Energy and RMS force= -1035.181725 0.5990513311E-01 after 289 steps, step: 0.99891E-01 mylbfgs> Energy and RMS force= -1035.187464 0.8338642985E-01 after 290 steps, step: 0.77501E-01 mylbfgs> Energy and RMS force= -1035.194524 0.7719926474E-01 after 291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.201515 0.6356020537E-01 after 292 steps, step: 0.71369E-01 mylbfgs> Energy and RMS force= -1035.209920 0.8588905580E-01 after 293 steps, step: 0.37880E-01 mylbfgs> Energy and RMS force= -1035.217583 0.8471968525E-01 after 294 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.226677 0.7625288162E-01 after 295 steps, step: 0.68404E-01 mylbfgs> Energy and RMS force= -1035.234621 0.1010821982 after 296 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.241565 0.7233958933E-01 after 297 steps, step: 0.47444E-01 mylbfgs> Energy and RMS force= -1035.248079 0.7162588609E-01 after 298 steps, step: 0.64322E-01 mylbfgs> Energy and RMS force= -1035.257327 0.8049244494E-01 after 299 steps, step: 0.73046E-01 mylbfgs> Energy and RMS force= -1035.263411 0.8069699645E-01 after 300 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.273714 0.7405701827E-01 after 301 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.280282 0.7766601245E-01 after 302 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.291056 0.8215406923E-01 after 303 steps, step: 0.61610E-01 mylbfgs> Energy and RMS force= -1035.296897 0.7784329508E-01 after 304 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.306776 0.7522165074E-01 after 305 steps, step: 0.36840E-01 mylbfgs> Energy and RMS force= -1035.313904 0.8314170261E-01 after 306 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.323706 0.7412860395E-01 after 307 steps, step: 0.54941E-01 mylbfgs> Energy and RMS force= -1035.329236 0.1021274636 after 308 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.336935 0.7355760994E-01 after 309 steps, step: 0.41304E-01 mylbfgs> Energy and RMS force= -1035.347193 0.7962002715E-01 after 310 steps, step: 0.89559E-01 mylbfgs> Energy and RMS force= -1035.353023 0.1180688687 after 311 steps, step: 0.47117E-01 mylbfgs> Energy and RMS force= -1035.359531 0.7339249753E-01 after 312 steps, step: 0.18466E-01 mylbfgs> Energy and RMS force= -1035.368508 0.6048112872E-01 after 313 steps, step: 0.51539E-01 mylbfgs> Energy and RMS force= -1035.373749 0.6979928575E-01 after 314 steps, step: 0.32207E-01 mylbfgs> Energy and RMS force= -1035.381442 0.7535002076E-01 after 315 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.388474 0.6308684671E-01 after 316 steps, step: 0.76859E-01 mylbfgs> Energy and RMS force= -1035.392820 0.5621191640E-01 after 317 steps, step: 0.41937E-01 mylbfgs> Energy and RMS force= -1035.397871 0.5260103191E-01 after 318 steps, step: 0.45191E-01 mylbfgs> Energy and RMS force= -1035.403792 0.7014159224E-01 after 319 steps, step: 0.32088E-01 mylbfgs> Energy and RMS force= -1035.409942 0.8007016015E-01 after 320 steps, step: 0.83217E-01 mylbfgs> Energy and RMS force= -1035.415584 0.5451666620E-01 after 321 steps, step: 0.15994E-01 mylbfgs> Energy and RMS force= -1035.422139 0.6196698904E-01 after 322 steps, step: 0.55716E-01 mylbfgs> Energy and RMS force= -1035.427373 0.7925523055E-01 after 323 steps, step: 0.41510E-01 mylbfgs> Energy and RMS force= -1035.433075 0.6327444852E-01 after 324 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.440350 0.6880441738E-01 after 325 steps, step: 0.78660E-01 mylbfgs> Energy and RMS force= -1035.444508 0.5871475940E-01 after 326 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.448497 0.5306010303E-01 after 327 steps, step: 0.19172E-01 mylbfgs> Energy and RMS force= -1035.454322 0.6277511069E-01 after 328 steps, step: 0.45186E-01 mylbfgs> Energy and RMS force= -1035.458577 0.6933940770E-01 after 329 steps, step: 0.31921E-01 mylbfgs> Energy and RMS force= -1035.462660 0.5397253991E-01 after 330 steps, step: 0.28243E-01 mylbfgs> Energy and RMS force= -1035.470222 0.5943611259E-01 after 331 steps, step: 0.87569E-01 mylbfgs> Energy and RMS force= -1035.475602 0.9032958646E-01 after 332 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.482136 0.6686238931E-01 after 333 steps, step: 0.28848E-01 mylbfgs> Energy and RMS force= -1035.490577 0.6690864866E-01 after 334 steps, step: 0.91866E-01 mylbfgs> Energy and RMS force= -1035.494240 0.8420039952E-01 after 335 steps, step: 0.27828E-01 mylbfgs> Energy and RMS force= -1035.497876 0.5163721434E-01 after 336 steps, step: 0.76061E-02 mylbfgs> Energy and RMS force= -1035.503437 0.4707371639E-01 after 337 steps, step: 0.49310E-01 mylbfgs> Energy and RMS force= -1035.507481 0.5635372475E-01 after 338 steps, step: 0.31535E-01 mylbfgs> Energy and RMS force= -1035.512324 0.8071970011E-01 after 339 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.517803 0.4813153194E-01 after 340 steps, step: 0.49747E-01 mylbfgs> Energy and RMS force= -1035.521557 0.4592000121E-01 after 341 steps, step: 0.26485E-01 mylbfgs> Energy and RMS force= -1035.526238 0.6106766645E-01 after 342 steps, step: 0.43083E-01 mylbfgs> Energy and RMS force= -1035.530720 0.7062072684E-01 after 343 steps, step: 0.42422E-01 mylbfgs> Energy and RMS force= -1035.535342 0.4869528100E-01 after 344 steps, step: 0.27297E-01 mylbfgs> Energy and RMS force= -1035.539646 0.4716028766E-01 after 345 steps, step: 0.38545E-01 mylbfgs> Energy and RMS force= -1035.543010 0.5909815108E-01 after 346 steps, step: 0.39461E-01 mylbfgs> Energy and RMS force= -1035.547161 0.4861954229E-01 after 347 steps, step: 0.44292E-01 mylbfgs> Energy and RMS force= -1035.551790 0.6238450859E-01 after 348 steps, step: 0.54575E-01 mylbfgs> Energy and RMS force= -1035.555811 0.5551903901E-01 after 349 steps, step: 0.49998E-01 mylbfgs> Energy and RMS force= -1035.559331 0.4917389514E-01 after 350 steps, step: 0.19576E-01 mylbfgs> Energy and RMS force= -1035.565490 0.7427784861E-01 after 351 steps, step: 0.49644E-01 mylbfgs> Energy and RMS force= -1035.570046 0.8215227748E-01 after 352 steps, step: 0.52853E-01 mylbfgs> Energy and RMS force= -1035.574295 0.5730296014E-01 after 353 steps, step: 0.27649E-01 mylbfgs> Energy and RMS force= -1035.582116 0.5335659670E-01 after 354 steps, step: 0.73519E-01 mylbfgs> Energy and RMS force= -1035.587011 0.7956126379E-01 after 355 steps, step: 0.77570E-01 mylbfgs> Energy and RMS force= -1035.593881 0.5988946924E-01 after 356 steps, step: 0.72559E-01 mylbfgs> Energy and RMS force= -1035.600651 0.7921035510E-01 after 357 steps, step: 0.74908E-01 mylbfgs> Energy and RMS force= -1035.606738 0.6403341599E-01 after 358 steps, step: 0.49581E-01 mylbfgs> Energy and RMS force= -1035.612105 0.5874450598E-01 after 359 steps, step: 0.48292E-01 mylbfgs> Energy and RMS force= -1035.619920 0.7580224111E-01 after 360 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.625847 0.8297272595E-01 after 361 steps, step: 0.79005E-01 mylbfgs> Energy and RMS force= -1035.631000 0.6086516647E-01 after 362 steps, step: 0.76569E-01 mylbfgs> Energy and RMS force= -1035.640086 0.6412573403E-01 after 363 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.645589 0.7332134919E-01 after 364 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.653701 0.6672748225E-01 after 365 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.661220 0.8012980366E-01 after 366 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.670204 0.5997038754E-01 after 367 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.678239 0.6934841569E-01 after 368 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.686230 0.6188061120E-01 after 369 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.693823 0.6280643127E-01 after 370 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.701863 0.6912534483E-01 after 371 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.709255 0.5934026549E-01 after 372 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.716566 0.6318611123E-01 after 373 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.723885 0.5421008498E-01 after 374 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.731024 0.5749898924E-01 after 375 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.738455 0.5927442463E-01 after 376 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.745570 0.5892068004E-01 after 377 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.753660 0.6560714808E-01 after 378 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.762052 0.6218716587E-01 after 379 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.770067 0.6549295765E-01 after 380 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.779310 0.6099624821E-01 after 381 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.788197 0.6582735529E-01 after 382 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.797459 0.5789102373E-01 after 383 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.804889 0.6381902377E-01 after 384 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.816564 0.5969015090E-01 after 385 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.822554 0.6728168831E-01 after 386 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.833841 0.6747554458E-01 after 387 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.840249 0.8827001011E-01 after 388 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.854458 0.7789542209E-01 after 389 steps, step: 0.69530E-01 mylbfgs> Energy and RMS force= -1035.859915 0.7690510385E-01 after 390 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.872465 0.6982180917E-01 after 391 steps, step: 0.55288E-01 mylbfgs> Energy and RMS force= -1035.880408 0.9025421409E-01 after 392 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.894706 0.7426549185E-01 after 393 steps, step: 0.88928E-01 mylbfgs> Energy and RMS force= -1035.899989 0.7648584505E-01 after 394 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.910506 0.6979587693E-01 after 395 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.915378 0.6835339788E-01 after 396 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.925384 0.5727094346E-01 after 397 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.930701 0.6859772108E-01 after 398 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.939159 0.6081024259E-01 after 399 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.944890 0.7455969593E-01 after 400 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.953323 0.6068945608E-01 after 401 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.959605 0.7319562846E-01 after 402 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.967232 0.5274236996E-01 after 403 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.973392 0.6725799503E-01 after 404 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.979459 0.4971379097E-01 after 405 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.984435 0.5533431330E-01 after 406 steps, step: 0.46175E-01 mylbfgs> Energy and RMS force= -1035.990285 0.6347638926E-01 after 407 steps, step: 0.64446E-01 mylbfgs> Energy and RMS force= -1035.995554 0.5709864900E-01 after 408 steps, step: 0.19653E-01 mylbfgs> Energy and RMS force= -1036.001009 0.5147238279E-01 after 409 steps, step: 0.18616E-01 mylbfgs> Energy and RMS force= -1036.006497 0.8018227213E-01 after 410 steps, step: 0.47319E-01 mylbfgs> Energy and RMS force= -1036.012123 0.5424373126E-01 after 411 steps, step: 0.68546E-01 mylbfgs> Energy and RMS force= -1036.016770 0.4815561247E-01 after 412 steps, step: 0.42740E-01 mylbfgs> Energy and RMS force= -1036.022212 0.6615520046E-01 after 413 steps, step: 0.73262E-01 mylbfgs> Energy and RMS force= -1036.026402 0.7335782992E-01 after 414 steps, step: 0.32664E-01 mylbfgs> Energy and RMS force= -1036.030411 0.4750404048E-01 after 415 steps, step: 0.81727E-02 mylbfgs> Energy and RMS force= -1036.035758 0.4483585886E-01 after 416 steps, step: 0.42564E-01 mylbfgs> Energy and RMS force= -1036.039070 0.6674903806E-01 after 417 steps, step: 0.22426E-01 mylbfgs> Energy and RMS force= -1036.043850 0.5753264341E-01 after 418 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.050309 0.8102310589E-01 after 419 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.055595 0.4944466995E-01 after 420 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.060157 0.5258844743E-01 after 421 steps, step: 0.60052E-01 mylbfgs> Energy and RMS force= -1036.065912 0.6966548179E-01 after 422 steps, step: 0.81806E-01 mylbfgs> Energy and RMS force= -1036.070474 0.7143209632E-01 after 423 steps, step: 0.38865E-01 mylbfgs> Energy and RMS force= -1036.074660 0.4607717862E-01 after 424 steps, step: 0.22553E-01 mylbfgs> Energy and RMS force= -1036.079641 0.4968212514E-01 after 425 steps, step: 0.39021E-01 mylbfgs> Energy and RMS force= -1036.084027 0.6868816456E-01 after 426 steps, step: 0.78779E-01 mylbfgs> Energy and RMS force= -1036.090298 0.5928424953E-01 after 427 steps, step: 0.99774E-01 mylbfgs> Energy and RMS force= -1036.095376 0.6249159162E-01 after 428 steps, step: 0.89298E-01 mylbfgs> Energy and RMS force= -1036.100098 0.4955329794E-01 after 429 steps, step: 0.44607E-01 mylbfgs> Energy and RMS force= -1036.104316 0.5273848031E-01 after 430 steps, step: 0.26685E-01 mylbfgs> Energy and RMS force= -1036.109157 0.6551599751E-01 after 431 steps, step: 0.47618E-01 mylbfgs> Energy and RMS force= -1036.113829 0.5123073306E-01 after 432 steps, step: 0.57169E-01 mylbfgs> Energy and RMS force= -1036.118338 0.4988256878E-01 after 433 steps, step: 0.49647E-01 mylbfgs> Energy and RMS force= -1036.123065 0.6655804943E-01 after 434 steps, step: 0.67006E-01 mylbfgs> Energy and RMS force= -1036.128448 0.5814642205E-01 after 435 steps, step: 0.67510E-01 mylbfgs> Energy and RMS force= -1036.133251 0.4894642160E-01 after 436 steps, step: 0.27589E-01 mylbfgs> Energy and RMS force= -1036.138477 0.5576690053E-01 after 437 steps, step: 0.61572E-01 mylbfgs> Energy and RMS force= -1036.143068 0.7192287474E-01 after 438 steps, step: 0.28799E-01 mylbfgs> Energy and RMS force= -1036.148450 0.5476685718E-01 after 439 steps, step: 0.94629E-01 mylbfgs> Energy and RMS force= -1036.154551 0.6553394226E-01 after 440 steps, step: 0.63412E-01 mylbfgs> Energy and RMS force= -1036.158492 0.5954620453E-01 after 441 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.162999 0.5489766576E-01 after 442 steps, step: 0.18876E-01 mylbfgs> Energy and RMS force= -1036.169089 0.6562758842E-01 after 443 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.173584 0.7057526702E-01 after 444 steps, step: 0.65386E-01 mylbfgs> Energy and RMS force= -1036.177835 0.5284389309E-01 after 445 steps, step: 0.32595E-01 mylbfgs> Energy and RMS force= -1036.184494 0.4905811086E-01 after 446 steps, step: 0.90338E-01 mylbfgs> Energy and RMS force= -1036.188107 0.7279046741E-01 after 447 steps, step: 0.64509E-01 mylbfgs> Energy and RMS force= -1036.192713 0.5039243266E-01 after 448 steps, step: 0.46292E-01 mylbfgs> Energy and RMS force= -1036.197721 0.5042928296E-01 after 449 steps, step: 0.54539E-01 mylbfgs> Energy and RMS force= -1036.201086 0.6433899448E-01 after 450 steps, step: 0.32119E-01 mylbfgs> Energy and RMS force= -1036.204565 0.4863419629E-01 after 451 steps, step: 0.15871E-01 mylbfgs> Energy and RMS force= -1036.210247 0.4905988935E-01 after 452 steps, step: 0.51070E-01 mylbfgs> Energy and RMS force= -1036.213529 0.7667880710E-01 after 453 steps, step: 0.81927E-01 mylbfgs> Energy and RMS force= -1036.217376 0.5499062941E-01 after 454 steps, step: 0.51165E-01 mylbfgs> Energy and RMS force= -1036.222588 0.3986124981E-01 after 455 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.226422 0.4927863844E-01 after 456 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.230118 0.5172790190E-01 after 457 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.234575 0.5316187998E-01 after 458 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.238915 0.5115400124E-01 after 459 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.242909 0.4723753365E-01 after 460 steps, step: 0.25083E-01 mylbfgs> Energy and RMS force= -1036.246771 0.4972813203E-01 after 461 steps, step: 0.45102E-01 mylbfgs> Energy and RMS force= -1036.251157 0.5825020198E-01 after 462 steps, step: 0.57767E-01 mylbfgs> Energy and RMS force= -1036.255843 0.4923827030E-01 after 463 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.260022 0.4615406031E-01 after 464 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.264311 0.5034648093E-01 after 465 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.269551 0.5563409965E-01 after 466 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.274088 0.5938466305E-01 after 467 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.278813 0.4857722878E-01 after 468 steps, step: 0.31595E-01 mylbfgs> Energy and RMS force= -1036.284057 0.5537881101E-01 after 469 steps, step: 0.22834E-01 mylbfgs> Energy and RMS force= -1036.288751 0.7050984177E-01 after 470 steps, step: 0.79560E-01 mylbfgs> Energy and RMS force= -1036.293567 0.4975902505E-01 after 471 steps, step: 0.56386E-01 mylbfgs> Energy and RMS force= -1036.298281 0.4797471543E-01 after 472 steps, step: 0.51319E-01 mylbfgs> Energy and RMS force= -1036.301098 0.4782456561E-01 after 473 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.305368 0.4654439764E-01 after 474 steps, step: 0.40449E-01 mylbfgs> Energy and RMS force= -1036.308708 0.9261438208E-01 after 475 steps, step: 0.92436E-01 mylbfgs> Energy and RMS force= -1036.313268 0.4493796775E-01 after 476 steps, step: 0.70290E-01 mylbfgs> Energy and RMS force= -1036.316242 0.3973204941E-01 after 477 steps, step: 0.35261E-01 mylbfgs> Energy and RMS force= -1036.320357 0.5197734378E-01 after 478 steps, step: 0.17687E-01 mylbfgs> Energy and RMS force= -1036.323628 0.9220438305E-01 after 479 steps, step: 0.70048E-01 mylbfgs> Energy and RMS force= -1036.328146 0.4532123465E-01 after 480 steps, step: 0.72412E-01 mylbfgs> Energy and RMS force= -1036.331608 0.4177618247E-01 after 481 steps, step: 0.57559E-01 mylbfgs> Energy and RMS force= -1036.335412 0.5396270868E-01 after 482 steps, step: 0.89691E-01 mylbfgs> Energy and RMS force= -1036.339326 0.1025760780 after 483 steps, step: 0.63317E-01 mylbfgs> Energy and RMS force= -1036.344528 0.4794126486E-01 after 484 steps, step: 0.36960E-01 mylbfgs> Energy and RMS force= -1036.347551 0.3963105681E-01 after 485 steps, step: 0.15148E-01 mylbfgs> Energy and RMS force= -1036.351028 0.5081044487E-01 after 486 steps, step: 0.18514E-01 mylbfgs> Energy and RMS force= -1036.354870 0.8109815924E-01 after 487 steps, step: 0.51579E-01 mylbfgs> Energy and RMS force= -1036.359377 0.4875806682E-01 after 488 steps, step: 0.69972E-01 mylbfgs> Energy and RMS force= -1036.363044 0.4036873782E-01 after 489 steps, step: 0.53326E-01 mylbfgs> Energy and RMS force= -1036.366926 0.5392083188E-01 after 490 steps, step: 0.90789E-01 mylbfgs> Energy and RMS force= -1036.371245 0.7669983349E-01 after 491 steps, step: 0.94984E-01 mylbfgs> Energy and RMS force= -1036.375998 0.5172864526E-01 after 492 steps, step: 0.39674E-01 mylbfgs> Energy and RMS force= -1036.381049 0.4739947525E-01 after 493 steps, step: 0.48030E-01 mylbfgs> Energy and RMS force= -1036.384739 0.6410189421E-01 after 494 steps, step: 0.33419E-01 mylbfgs> Energy and RMS force= -1036.389298 0.5278568899E-01 after 495 steps, step: 0.32353E-01 mylbfgs> Energy and RMS force= -1036.394608 0.6023759096E-01 after 496 steps, step: 0.96295E-01 mylbfgs> Energy and RMS force= -1036.398944 0.6035486239E-01 after 497 steps, step: 0.77223E-01 mylbfgs> Energy and RMS force= -1036.402724 0.5106045601E-01 after 498 steps, step: 0.37937E-01 mylbfgs> Energy and RMS force= -1036.408106 0.4857786086E-01 after 499 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.412316 0.7625327587E-01 after 500 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.416267 0.4958803578E-01 after 501 steps, step: 0.79826E-01 mylbfgs> Energy and RMS force= -1036.420394 0.4778350651E-01 after 502 steps, step: 0.35676E-01 mylbfgs> Energy and RMS force= -1036.423666 0.5221544299E-01 after 503 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.428864 0.7229922402E-01 after 504 steps, step: 0.77906E-01 mylbfgs> Energy and RMS force= -1036.432932 0.6797491810E-01 after 505 steps, step: 0.80978E-01 mylbfgs> Energy and RMS force= -1036.436659 0.4608115237E-01 after 506 steps, step: 0.49614E-01 mylbfgs> Energy and RMS force= -1036.440892 0.4842398659E-01 after 507 steps, step: 0.20504E-01 mylbfgs> Energy and RMS force= -1036.445045 0.6637093666E-01 after 508 steps, step: 0.86914E-01 mylbfgs> Energy and RMS force= -1036.450901 0.5583543082E-01 after 509 steps, step: 0.99093E-01 mylbfgs> Energy and RMS force= -1036.456305 0.5983102463E-01 after 510 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.461557 0.5862819175E-01 after 511 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.466074 0.5685104408E-01 after 512 steps, step: 0.47063E-01 mylbfgs> Energy and RMS force= -1036.472451 0.5429199874E-01 after 513 steps, step: 0.56116E-01 mylbfgs> Energy and RMS force= -1036.477335 0.8642258586E-01 after 514 steps, step: 0.74601E-01 mylbfgs> Energy and RMS force= -1036.482536 0.5033728047E-01 after 515 steps, step: 0.33222E-01 mylbfgs> Energy and RMS force= -1036.487005 0.4474859463E-01 after 516 steps, step: 0.57197E-01 mylbfgs> Energy and RMS force= -1036.490959 0.5693765581E-01 after 517 steps, step: 0.44792E-01 mylbfgs> Energy and RMS force= -1036.495196 0.6143874203E-01 after 518 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.499462 0.4639633672E-01 after 519 steps, step: 0.33643E-01 mylbfgs> Energy and RMS force= -1036.504201 0.5103432718E-01 after 520 steps, step: 0.36583E-01 mylbfgs> Energy and RMS force= -1036.508160 0.6449766686E-01 after 521 steps, step: 0.34461E-01 mylbfgs> Energy and RMS force= -1036.512435 0.4994396449E-01 after 522 steps, step: 0.24874E-01 mylbfgs> Energy and RMS force= -1036.517642 0.5472153013E-01 after 523 steps, step: 0.48313E-01 mylbfgs> Energy and RMS force= -1036.521381 0.6430105959E-01 after 524 steps, step: 0.57795E-01 mylbfgs> Energy and RMS force= -1036.525222 0.5055879433E-01 after 525 steps, step: 0.33395E-01 mylbfgs> Energy and RMS force= -1036.530957 0.5142423090E-01 after 526 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.534507 0.7814721670E-01 after 527 steps, step: 0.56562E-01 mylbfgs> Energy and RMS force= -1036.538242 0.5038186916E-01 after 528 steps, step: 0.53803E-01 mylbfgs> Energy and RMS force= -1036.543274 0.4751008960E-01 after 529 steps, step: 0.24964E-01 mylbfgs> Energy and RMS force= -1036.546795 0.5459027018E-01 after 530 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.551886 0.7336111861E-01 after 531 steps, step: 0.70816E-01 mylbfgs> Energy and RMS force= -1036.556394 0.5905170725E-01 after 532 steps, step: 0.31139E-01 mylbfgs> Energy and RMS force= -1036.559935 0.4539645595E-01 after 533 steps, step: 0.51110E-01 mylbfgs> Energy and RMS force= -1036.563837 0.4935231402E-01 after 534 steps, step: 0.24127E-01 mylbfgs> Energy and RMS force= -1036.568181 0.7387360928E-01 after 535 steps, step: 0.74201E-01 mylbfgs> Energy and RMS force= -1036.573057 0.5182692398E-01 after 536 steps, step: 0.34864E-01 mylbfgs> Energy and RMS force= -1036.578036 0.4948706557E-01 after 537 steps, step: 0.54922E-01 mylbfgs> Energy and RMS force= -1036.582182 0.6328598692E-01 after 538 steps, step: 0.44153E-01 mylbfgs> Energy and RMS force= -1036.586958 0.5442416419E-01 after 539 steps, step: 0.44995E-01 mylbfgs> Energy and RMS force= -1036.591842 0.5228564673E-01 after 540 steps, step: 0.58503E-01 mylbfgs> Energy and RMS force= -1036.595982 0.5474054787E-01 after 541 steps, step: 0.31499E-01 mylbfgs> Energy and RMS force= -1036.599693 0.4979218439E-01 after 542 steps, step: 0.32842E-01 mylbfgs> Energy and RMS force= -1036.603905 0.4621580294E-01 after 543 steps, step: 0.55561E-01 mylbfgs> Energy and RMS force= -1036.607381 0.5923715061E-01 after 544 steps, step: 0.38351E-01 mylbfgs> Energy and RMS force= -1036.610891 0.4580549299E-01 after 545 steps, step: 0.58168E-01 mylbfgs> Energy and RMS force= -1036.614706 0.4401372686E-01 after 546 steps, step: 0.36796E-01 mylbfgs> Energy and RMS force= -1036.618243 0.6176428362E-01 after 547 steps, step: 0.97548E-01 mylbfgs> Energy and RMS force= -1036.621864 0.4617386484E-01 after 548 steps, step: 0.24925E-01 mylbfgs> Energy and RMS force= -1036.625049 0.4015086982E-01 after 549 steps, step: 0.47926E-01 mylbfgs> Energy and RMS force= -1036.628394 0.4936633049E-01 after 550 steps, step: 0.39398E-01 mylbfgs> Energy and RMS force= -1036.631331 0.5677963199E-01 after 551 steps, step: 0.65861E-01 mylbfgs> Energy and RMS force= -1036.634488 0.4251870089E-01 after 552 steps, step: 0.47856E-01 mylbfgs> Energy and RMS force= -1036.639074 0.4923976236E-01 after 553 steps, step: 0.50612E-01 mylbfgs> Energy and RMS force= -1036.642152 0.7365293496E-01 after 554 steps, step: 0.67018E-01 mylbfgs> Energy and RMS force= -1036.645789 0.5064064747E-01 after 555 steps, step: 0.18938E-01 mylbfgs> Energy and RMS force= -1036.650874 0.4476572559E-01 after 556 steps, step: 0.43885E-01 mylbfgs> Energy and RMS force= -1036.653573 0.5515393362E-01 after 557 steps, step: 0.24756E-01 mylbfgs> Energy and RMS force= -1036.657051 0.4520010630E-01 after 558 steps, step: 0.47195E-01 mylbfgs> Energy and RMS force= -1036.660473 0.6856219487E-01 after 559 steps, step: 0.64151E-01 mylbfgs> Energy and RMS force= -1036.663305 0.4204400166E-01 after 560 steps, step: 0.25429E-01 mylbfgs> Energy and RMS force= -1036.664946 0.3461351486E-01 after 561 steps, step: 0.15099E-01 mylbfgs> Energy and RMS force= -1036.667964 0.3735188424E-01 after 562 steps, step: 0.18575E-01 mylbfgs> Energy and RMS force= -1036.670445 0.5562832203E-01 after 563 steps, step: 0.51858E-01 mylbfgs> Energy and RMS force= -1036.673460 0.4074705462E-01 after 564 steps, step: 0.45050E-01 mylbfgs> Energy and RMS force= -1036.676897 0.4074430364E-01 after 565 steps, step: 0.53037E-01 mylbfgs> Energy and RMS force= -1036.679410 0.5546939867E-01 after 566 steps, step: 0.38396E-01 mylbfgs> Energy and RMS force= -1036.682167 0.4282289173E-01 after 567 steps, step: 0.34063E-01 mylbfgs> Energy and RMS force= -1036.686315 0.4403639283E-01 after 568 steps, step: 0.36200E-01 mylbfgs> Energy and RMS force= -1036.689004 0.6141432118E-01 after 569 steps, step: 0.74592E-01 mylbfgs> Energy and RMS force= -1036.691927 0.4524247631E-01 after 570 steps, step: 0.15021E-01 mylbfgs> Energy and RMS force= -1036.696240 0.4405937354E-01 after 571 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.698780 0.5501247866E-01 after 572 steps, step: 0.33633E-01 mylbfgs> Energy and RMS force= -1036.701827 0.4339784718E-01 after 573 steps, step: 0.81247E-01 mylbfgs> Energy and RMS force= -1036.705603 0.4599605165E-01 after 574 steps, step: 0.90447E-01 mylbfgs> Energy and RMS force= -1036.707994 0.4536146425E-01 after 575 steps, step: 0.58862E-01 mylbfgs> Energy and RMS force= -1036.710619 0.3914059987E-01 after 576 steps, step: 0.15179E-01 mylbfgs> Energy and RMS force= -1036.714025 0.5691501590E-01 after 577 steps, step: 0.62939E-01 mylbfgs> Energy and RMS force= -1036.716728 0.4704419250E-01 after 578 steps, step: 0.21117E-01 mylbfgs> Energy and RMS force= -1036.719339 0.4186739735E-01 after 579 steps, step: 0.28706E-01 mylbfgs> Energy and RMS force= -1036.723762 0.5569268436E-01 after 580 steps, step: 0.56881E-01 mylbfgs> Energy and RMS force= -1036.726199 0.7387354017E-01 after 581 steps, step: 0.75881E-01 mylbfgs> Energy and RMS force= -1036.728970 0.4154545670E-01 after 582 steps, step: 0.16288E-01 mylbfgs> Energy and RMS force= -1036.732229 0.3626458480E-01 after 583 steps, step: 0.20701E-01 mylbfgs> Energy and RMS force= -1036.734579 0.4224108869E-01 after 584 steps, step: 0.22324E-01 mylbfgs> Energy and RMS force= -1036.737588 0.7507338938E-01 after 585 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.741187 0.3803768934E-01 after 586 steps, step: 0.28496E-01 mylbfgs> Energy and RMS force= -1036.743346 0.3368770123E-01 after 587 steps, step: 0.22208E-01 mylbfgs> Energy and RMS force= -1036.746177 0.4544850657E-01 after 588 steps, step: 0.43596E-01 mylbfgs> Energy and RMS force= -1036.749009 0.6624543112E-01 after 589 steps, step: 0.57455E-01 mylbfgs> Energy and RMS force= -1036.752166 0.4022934521E-01 after 590 steps, step: 0.37209E-01 mylbfgs> Energy and RMS force= -1036.755096 0.3511649077E-01 after 591 steps, step: 0.31303E-01 mylbfgs> Energy and RMS force= -1036.757572 0.4637496015E-01 after 592 steps, step: 0.44357E-01 mylbfgs> Energy and RMS force= -1036.760913 0.5090880752E-01 after 593 steps, step: 0.56334E-01 mylbfgs> Energy and RMS force= -1036.763893 0.4731930539E-01 after 594 steps, step: 0.61404E-01 mylbfgs> Energy and RMS force= -1036.766596 0.3713764905E-01 after 595 steps, step: 0.44677E-01 mylbfgs> Energy and RMS force= -1036.769202 0.4113263457E-01 after 596 steps, step: 0.27559E-01 mylbfgs> Energy and RMS force= -1036.772168 0.5207714032E-01 after 597 steps, step: 0.56682E-01 mylbfgs> Energy and RMS force= -1036.775293 0.4189893722E-01 after 598 steps, step: 0.56636E-01 mylbfgs> Energy and RMS force= -1036.778207 0.3844979404E-01 after 599 steps, step: 0.57796E-01 mylbfgs> Energy and RMS force= -1036.780844 0.4556902165E-01 after 600 steps, step: 0.41847E-01 mylbfgs> Energy and RMS force= -1036.783502 0.4202976099E-01 after 601 steps, step: 0.98095E-01 mylbfgs> Energy and RMS force= -1036.786240 0.3704950353E-01 after 602 steps, step: 0.26902E-01 mylbfgs> Energy and RMS force= -1036.788802 0.4296807015E-01 after 603 steps, step: 0.65903E-01 mylbfgs> Energy and RMS force= -1036.791011 0.3920852818E-01 after 604 steps, step: 0.25049E-01 mylbfgs> Energy and RMS force= -1036.793044 0.3143765721E-01 after 605 steps, step: 0.29135E-01 mylbfgs> Energy and RMS force= -1036.795116 0.3886188245E-01 after 606 steps, step: 0.25397E-01 mylbfgs> Energy and RMS force= -1036.796941 0.3775480242E-01 after 607 steps, step: 0.37892E-01 mylbfgs> Energy and RMS force= -1036.799056 0.3452218773E-01 after 608 steps, step: 0.22203E-01 mylbfgs> Energy and RMS force= -1036.801514 0.5407046677E-01 after 609 steps, step: 0.47438E-01 mylbfgs> Energy and RMS force= -1036.803712 0.3941974028E-01 after 610 steps, step: 0.18641E-01 mylbfgs> Energy and RMS force= -1036.805432 0.3380216376E-01 after 611 steps, step: 0.18839E-01 mylbfgs> Energy and RMS force= -1036.808397 0.4059680765E-01 after 612 steps, step: 0.31028E-01 mylbfgs> Energy and RMS force= -1036.809674 0.6750072624E-01 after 613 steps, step: 0.94942E-01 mylbfgs> Energy and RMS force= -1036.811598 0.3530658804E-01 after 614 steps, step: 0.19660E-01 mylbfgs> Energy and RMS force= -1036.813566 0.2650596832E-01 after 615 steps, step: 0.23610E-01 mylbfgs> Energy and RMS force= -1036.814895 0.3153345335E-01 after 616 steps, step: 0.16801E-01 mylbfgs> Energy and RMS force= -1036.816937 0.5798222346E-01 after 617 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.819471 0.3498688900E-01 after 618 steps, step: 0.22560E-01 mylbfgs> Energy and RMS force= -1036.821296 0.2875106076E-01 after 619 steps, step: 0.29165E-01 mylbfgs> Energy and RMS force= -1036.823562 0.3887636099E-01 after 620 steps, step: 0.47302E-01 mylbfgs> Energy and RMS force= -1036.825672 0.4519682382E-01 after 621 steps, step: 0.57397E-01 mylbfgs> Energy and RMS force= -1036.828131 0.3307235272E-01 after 622 steps, step: 0.32267E-01 mylbfgs> Energy and RMS force= -1036.830178 0.3240410865E-01 after 623 steps, step: 0.41172E-01 mylbfgs> Energy and RMS force= -1036.831732 0.3670023770E-01 after 624 steps, step: 0.18575E-01 mylbfgs> Energy and RMS force= -1036.833417 0.3014047930E-01 after 625 steps, step: 0.14414E-01 mylbfgs> Energy and RMS force= -1036.835388 0.3327894545E-01 after 626 steps, step: 0.33698E-01 mylbfgs> Energy and RMS force= -1036.836774 0.4107059408E-01 after 627 steps, step: 0.43076E-01 mylbfgs> Energy and RMS force= -1036.838103 0.2904671027E-01 after 628 steps, step: 0.15463E-01 mylbfgs> Energy and RMS force= -1036.840265 0.2829339862E-01 after 629 steps, step: 0.31721E-01 mylbfgs> Energy and RMS force= -1036.841833 0.3787340358E-01 after 630 steps, step: 0.32573E-01 mylbfgs> Energy and RMS force= -1036.844101 0.3409636494E-01 after 631 steps, step: 0.41941E-01 mylbfgs> Energy and RMS force= -1036.846126 0.4860500656E-01 after 632 steps, step: 0.34096E-01 mylbfgs> Energy and RMS force= -1036.848178 0.3088790006E-01 after 633 steps, step: 0.26641E-01 mylbfgs> Energy and RMS force= -1036.850094 0.3146522037E-01 after 634 steps, step: 0.17519E-01 mylbfgs> Energy and RMS force= -1036.852431 0.4300582818E-01 after 635 steps, step: 0.32909E-01 mylbfgs> Energy and RMS force= -1036.854848 0.4826240944E-01 after 636 steps, step: 0.74173E-01 mylbfgs> Energy and RMS force= -1036.857113 0.3255993134E-01 after 637 steps, step: 0.21508E-01 mylbfgs> Energy and RMS force= -1036.859634 0.3399976644E-01 after 638 steps, step: 0.46976E-01 mylbfgs> Energy and RMS force= -1036.861917 0.4240562200E-01 after 639 steps, step: 0.29832E-01 mylbfgs> Energy and RMS force= -1036.864638 0.4290248838E-01 after 640 steps, step: 0.75523E-01 mylbfgs> Energy and RMS force= -1036.866668 0.3421690201E-01 after 641 steps, step: 0.24797E-01 mylbfgs> Energy and RMS force= -1036.868254 0.2972085116E-01 after 642 steps, step: 0.18198E-01 mylbfgs> Energy and RMS force= -1036.870051 0.3370517600E-01 after 643 steps, step: 0.16833E-01 mylbfgs> Energy and RMS force= -1036.871775 0.4551899981E-01 after 644 steps, step: 0.63928E-01 mylbfgs> Energy and RMS force= -1036.873422 0.2771982330E-01 after 645 steps, step: 0.17355E-01 mylbfgs> Energy and RMS force= -1036.874860 0.2717831709E-01 after 646 steps, step: 0.28209E-01 mylbfgs> Energy and RMS force= -1036.876413 0.3357085323E-01 after 647 steps, step: 0.23802E-01 mylbfgs> Energy and RMS force= -1036.878493 0.4639881308E-01 after 648 steps, step: 0.85834E-01 mylbfgs> Energy and RMS force= -1036.880510 0.3122126081E-01 after 649 steps, step: 0.20293E-01 mylbfgs> Energy and RMS force= -1036.882181 0.2901397229E-01 after 650 steps, step: 0.19850E-01 mylbfgs> Energy and RMS force= -1036.883872 0.3543089388E-01 after 651 steps, step: 0.15968E-01 mylbfgs> Energy and RMS force= -1036.885771 0.4023873686E-01 after 652 steps, step: 0.62153E-01 mylbfgs> Energy and RMS force= -1036.887657 0.3098108191E-01 after 653 steps, step: 0.29097E-01 mylbfgs> Energy and RMS force= -1036.889672 0.3128570508E-01 after 654 steps, step: 0.50366E-01 mylbfgs> Energy and RMS force= -1036.891375 0.3684127384E-01 after 655 steps, step: 0.25748E-01 mylbfgs> Energy and RMS force= -1036.893505 0.3218344676E-01 after 656 steps, step: 0.64344E-01 mylbfgs> Energy and RMS force= -1036.895140 0.3959247240E-01 after 657 steps, step: 0.30265E-01 mylbfgs> Energy and RMS force= -1036.896450 0.2589111684E-01 after 658 steps, step: 0.20011E-01 mylbfgs> Energy and RMS force= -1036.897578 0.2491382181E-01 after 659 steps, step: 0.60297E-02 mylbfgs> Energy and RMS force= -1036.899105 0.3235048035E-01 after 660 steps, step: 0.44149E-01 mylbfgs> Energy and RMS force= -1036.900504 0.4055505522E-01 after 661 steps, step: 0.30232E-01 mylbfgs> Energy and RMS force= -1036.901867 0.2573705871E-01 after 662 steps, step: 0.34910E-01 mylbfgs> Energy and RMS force= -1036.903340 0.2597279035E-01 after 663 steps, step: 0.42029E-01 mylbfgs> Energy and RMS force= -1036.904682 0.3165925739E-01 after 664 steps, step: 0.24250E-01 mylbfgs> Energy and RMS force= -1036.906618 0.4473476262E-01 after 665 steps, step: 0.53964E-01 mylbfgs> Energy and RMS force= -1036.908437 0.3174052749E-01 after 666 steps, step: 0.15701E-01 mylbfgs> Energy and RMS force= -1036.909823 0.2697334720E-01 after 667 steps, step: 0.17559E-01 mylbfgs> Energy and RMS force= -1036.911527 0.3256396874E-01 after 668 steps, step: 0.22487E-01 mylbfgs> Energy and RMS force= -1036.912925 0.4550803785E-01 after 669 steps, step: 0.27922E-01 mylbfgs> Energy and RMS force= -1036.914435 0.2744568889E-01 after 670 steps, step: 0.28550E-01 mylbfgs> Energy and RMS force= -1036.916123 0.2584796716E-01 after 671 steps, step: 0.59294E-01 mylbfgs> Energy and RMS force= -1036.917339 0.3154861180E-01 after 672 steps, step: 0.19748E-01 mylbfgs> Energy and RMS force= -1036.919448 0.3313239053E-01 after 673 steps, step: 0.48624E-01 mylbfgs> Energy and RMS force= -1036.920920 0.4436997056E-01 after 674 steps, step: 0.36168E-01 mylbfgs> Energy and RMS force= -1036.922444 0.2771227668E-01 after 675 steps, step: 0.25336E-01 mylbfgs> Energy and RMS force= -1036.923973 0.2585589081E-01 after 676 steps, step: 0.14191E-01 mylbfgs> Energy and RMS force= -1036.925332 0.3324173850E-01 after 677 steps, step: 0.20612E-01 mylbfgs> Energy and RMS force= -1036.927079 0.3404199302E-01 after 678 steps, step: 0.60807E-01 mylbfgs> Energy and RMS force= -1036.928638 0.2885906403E-01 after 679 steps, step: 0.33357E-01 mylbfgs> Energy and RMS force= -1036.930169 0.2703469183E-01 after 680 steps, step: 0.30374E-01 mylbfgs> Energy and RMS force= -1036.931481 0.3161940360E-01 after 681 steps, step: 0.18932E-01 mylbfgs> Energy and RMS force= -1036.933087 0.2900142558E-01 after 682 steps, step: 0.19731E-01 mylbfgs> Energy and RMS force= -1036.934713 0.3039347367E-01 after 683 steps, step: 0.23047E-01 mylbfgs> Energy and RMS force= -1036.936353 0.3168962474E-01 after 684 steps, step: 0.26410E-01 mylbfgs> Energy and RMS force= -1036.937958 0.3161713394E-01 after 685 steps, step: 0.37404E-01 mylbfgs> Energy and RMS force= -1036.939577 0.2804087699E-01 after 686 steps, step: 0.38523E-01 mylbfgs> Energy and RMS force= -1036.941119 0.2835046844E-01 after 687 steps, step: 0.53805E-01 mylbfgs> Energy and RMS force= -1036.942616 0.3285365223E-01 after 688 steps, step: 0.25959E-01 mylbfgs> Energy and RMS force= -1036.944121 0.2849569680E-01 after 689 steps, step: 0.18593E-01 mylbfgs> Energy and RMS force= -1036.945547 0.2577850200E-01 after 690 steps, step: 0.30500E-01 mylbfgs> Energy and RMS force= -1036.946954 0.2932118031E-01 after 691 steps, step: 0.17455E-01 mylbfgs> Energy and RMS force= -1036.948260 0.3151381117E-01 after 692 steps, step: 0.23265E-01 mylbfgs> Energy and RMS force= -1036.949607 0.2500096821E-01 after 693 steps, step: 0.49338E-01 mylbfgs> Energy and RMS force= -1036.951100 0.2783130965E-01 after 694 steps, step: 0.43423E-01 mylbfgs> Energy and RMS force= -1036.952545 0.3664518219E-01 after 695 steps, step: 0.36360E-01 mylbfgs> Energy and RMS force= -1036.954170 0.2922849459E-01 after 696 steps, step: 0.42455E-01 mylbfgs> Energy and RMS force= -1036.955982 0.3056267947E-01 after 697 steps, step: 0.37996E-01 mylbfgs> Energy and RMS force= -1036.957505 0.3498507710E-01 after 698 steps, step: 0.26092E-01 mylbfgs> Energy and RMS force= -1036.959048 0.2965196573E-01 after 699 steps, step: 0.27411E-01 mylbfgs> Energy and RMS force= -1036.961138 0.3478752775E-01 after 700 steps, step: 0.65570E-01 mylbfgs> Energy and RMS force= -1036.962606 0.3992021442E-01 after 701 steps, step: 0.29465E-01 mylbfgs> Energy and RMS force= -1036.963969 0.2899506009E-01 after 702 steps, step: 0.33250E-01 mylbfgs> Energy and RMS force= -1036.965901 0.2803225327E-01 after 703 steps, step: 0.27923E-01 mylbfgs> Energy and RMS force= -1036.966840 0.3821599292E-01 after 704 steps, step: 0.48702E-01 mylbfgs> Energy and RMS force= -1036.967905 0.2553038171E-01 after 705 steps, step: 0.19174E-01 mylbfgs> Energy and RMS force= -1036.969374 0.2422783543E-01 after 706 steps, step: 0.23330E-01 mylbfgs> Energy and RMS force= -1036.970231 0.2754604054E-01 after 707 steps, step: 0.27812E-01 mylbfgs> Energy and RMS force= -1036.971477 0.2458682148E-01 after 708 steps, step: 0.38882E-01 mylbfgs> Energy and RMS force= -1036.972455 0.4328049375E-01 after 709 steps, step: 0.44167E-01 mylbfgs> Energy and RMS force= -1036.973562 0.2113380356E-01 after 710 steps, step: 0.69400E-02 mylbfgs> Energy and RMS force= -1036.974211 0.1909281193E-01 after 711 steps, step: 0.58571E-02 mylbfgs> Energy and RMS force= -1036.975263 0.2384687561E-01 after 712 steps, step: 0.18916E-01 mylbfgs> Energy and RMS force= -1036.975884 0.4952008792E-01 after 713 steps, step: 0.33295E-01 mylbfgs> Energy and RMS force= -1036.977039 0.2236433370E-01 after 714 steps, step: 0.14648E-01 mylbfgs> Energy and RMS force= -1036.977808 0.1725963809E-01 after 715 steps, step: 0.14647E-01 mylbfgs> Energy and RMS force= -1036.978530 0.2136222054E-01 after 716 steps, step: 0.22978E-01 mylbfgs> Energy and RMS force= -1036.979469 0.3700589776E-01 after 717 steps, step: 0.24548E-01 mylbfgs> Energy and RMS force= -1036.980608 0.2240373348E-01 after 718 steps, step: 0.33697E-01 mylbfgs> Energy and RMS force= -1036.981484 0.1822965327E-01 after 719 steps, step: 0.14285E-01 mylbfgs> Energy and RMS force= -1036.982590 0.2907147644E-01 after 720 steps, step: 0.13138E-01 mylbfgs> Energy and RMS force= -1036.983502 0.3121517772E-01 after 721 steps, step: 0.16250E-01 mylbfgs> Energy and RMS force= -1036.984478 0.2362965998E-01 after 722 steps, step: 0.21107E-01 mylbfgs> Energy and RMS force= -1036.985849 0.2716803687E-01 after 723 steps, step: 0.33926E-01 mylbfgs> Energy and RMS force= -1036.986544 0.3060624804E-01 after 724 steps, step: 0.23177E-01 mylbfgs> Energy and RMS force= -1036.987234 0.2313114089E-01 after 725 steps, step: 0.13053E-01 mylbfgs> Energy and RMS force= -1036.988615 0.2135124293E-01 after 726 steps, step: 0.21373E-01 mylbfgs> Energy and RMS force= -1036.989096 0.3013775745E-01 after 727 steps, step: 0.19027E-01 mylbfgs> Energy and RMS force= -1036.989668 0.2046717742E-01 after 728 steps, step: 0.65554E-02 mylbfgs> Energy and RMS force= -1036.990675 0.1689528048E-01 after 729 steps, step: 0.18465E-01 mylbfgs> Energy and RMS force= -1036.991221 0.2090037489E-01 after 730 steps, step: 0.97884E-02 mylbfgs> Energy and RMS force= -1036.992223 0.2262351444E-01 after 731 steps, step: 0.27642E-01 mylbfgs> Energy and RMS force= -1036.992985 0.3248304341E-01 after 732 steps, step: 0.27209E-01 mylbfgs> Energy and RMS force= -1036.993797 0.2048698860E-01 after 733 steps, step: 0.64740E-02 mylbfgs> Energy and RMS force= -1036.994678 0.1951077359E-01 after 734 steps, step: 0.98994E-02 mylbfgs> Energy and RMS force= -1036.995456 0.2490716947E-01 after 735 steps, step: 0.14493E-01 mylbfgs> Energy and RMS force= -1036.996585 0.2736600038E-01 after 736 steps, step: 0.31059E-01 mylbfgs> Energy and RMS force= -1036.997555 0.2489747643E-01 after 737 steps, step: 0.23132E-01 mylbfgs> Energy and RMS force= -1036.998441 0.2061677166E-01 after 738 steps, step: 0.22485E-01 mylbfgs> Energy and RMS force= -1036.999348 0.2315861243E-01 after 739 steps, step: 0.23375E-01 mylbfgs> Energy and RMS force= -1037.000222 0.2920257676E-01 after 740 steps, step: 0.22121E-01 mylbfgs> Energy and RMS force= -1037.001111 0.2012416450E-01 after 741 steps, step: 0.12900E-01 mylbfgs> Energy and RMS force= -1037.001993 0.2018276030E-01 after 742 steps, step: 0.18650E-01 mylbfgs> Energy and RMS force= -1037.002688 0.2717688212E-01 after 743 steps, step: 0.16385E-01 mylbfgs> Energy and RMS force= -1037.003484 0.1978083395E-01 after 744 steps, step: 0.14613E-01 mylbfgs> Energy and RMS force= -1037.004364 0.1977454382E-01 after 745 steps, step: 0.29105E-01 mylbfgs> Energy and RMS force= -1037.004955 0.2583183603E-01 after 746 steps, step: 0.14022E-01 mylbfgs> Energy and RMS force= -1037.005566 0.1919020793E-01 after 747 steps, step: 0.12390E-01 mylbfgs> Energy and RMS force= -1037.006503 0.1862621602E-01 after 748 steps, step: 0.26400E-01 mylbfgs> Energy and RMS force= -1037.007081 0.2715588736E-01 after 749 steps, step: 0.19139E-01 mylbfgs> Energy and RMS force= -1037.007757 0.1986307695E-01 after 750 steps, step: 0.12190E-01 mylbfgs> Energy and RMS force= -1037.008678 0.1931472779E-01 after 751 steps, step: 0.24591E-01 mylbfgs> Energy and RMS force= -1037.009363 0.2798507091E-01 after 752 steps, step: 0.25515E-01 mylbfgs> Energy and RMS force= -1037.010155 0.2221258090E-01 after 753 steps, step: 0.14073E-01 mylbfgs> Energy and RMS force= -1037.011343 0.2223288962E-01 after 754 steps, step: 0.38375E-01 mylbfgs> Energy and RMS force= -1037.012028 0.3254102230E-01 after 755 steps, step: 0.31101E-01 mylbfgs> Energy and RMS force= -1037.012741 0.2027596943E-01 after 756 steps, step: 0.58059E-02 mylbfgs> Energy and RMS force= -1037.013643 0.1876527816E-01 after 757 steps, step: 0.18999E-01 mylbfgs> Energy and RMS force= -1037.014329 0.2190301137E-01 after 758 steps, step: 0.14046E-01 mylbfgs> Energy and RMS force= -1037.015153 0.3855498981E-01 after 759 steps, step: 0.47806E-01 mylbfgs> Energy and RMS force= -1037.016112 0.1978184733E-01 after 760 steps, step: 0.13615E-01 mylbfgs> Energy and RMS force= -1037.016690 0.1824719150E-01 after 761 steps, step: 0.52722E-02 mylbfgs> Energy and RMS force= -1037.017461 0.2128162518E-01 after 762 steps, step: 0.16857E-01 mylbfgs> Energy and RMS force= -1037.018020 0.4009863914E-01 after 763 steps, step: 0.32985E-01 mylbfgs> Energy and RMS force= -1037.018862 0.1813847137E-01 after 764 steps, step: 0.87062E-02 mylbfgs> Energy and RMS force= -1037.019404 0.1509518323E-01 after 765 steps, step: 0.11042E-01 mylbfgs> Energy and RMS force= -1037.019908 0.1805991992E-01 after 766 steps, step: 0.14114E-01 mylbfgs> Energy and RMS force= -1037.020540 0.3366022777E-01 after 767 steps, step: 0.23786E-01 mylbfgs> Energy and RMS force= -1037.021310 0.1772551883E-01 after 768 steps, step: 0.18505E-01 mylbfgs> Energy and RMS force= -1037.021858 0.1516984058E-01 after 769 steps, step: 0.71234E-02 mylbfgs> Energy and RMS force= -1037.022563 0.2177583670E-01 after 770 steps, step: 0.14238E-01 mylbfgs> Energy and RMS force= -1037.023202 0.3288235278E-01 after 771 steps, step: 0.18989E-01 mylbfgs> Energy and RMS force= -1037.023979 0.2078375708E-01 after 772 steps, step: 0.12216E-01 mylbfgs> Energy and RMS force= -1037.024944 0.1720396359E-01 after 773 steps, step: 0.31178E-01 mylbfgs> Energy and RMS force= -1037.025489 0.2189491846E-01 after 774 steps, step: 0.15114E-01 mylbfgs> Energy and RMS force= -1037.026279 0.1982281865E-01 after 775 steps, step: 0.25426E-01 mylbfgs> Energy and RMS force= -1037.026993 0.2271576478E-01 after 776 steps, step: 0.20695E-01 mylbfgs> Energy and RMS force= -1037.027710 0.1818336858E-01 after 777 steps, step: 0.14448E-01 mylbfgs> Energy and RMS force= -1037.028367 0.1966165033E-01 after 778 steps, step: 0.91261E-02 mylbfgs> Energy and RMS force= -1037.029198 0.2561623946E-01 after 779 steps, step: 0.20775E-01 mylbfgs> Energy and RMS force= -1037.030075 0.2176502549E-01 after 780 steps, step: 0.22555E-01 mylbfgs> Energy and RMS force= -1037.030946 0.1995300188E-01 after 781 steps, step: 0.25062E-01 mylbfgs> Energy and RMS force= -1037.031828 0.2589861223E-01 after 782 steps, step: 0.37716E-01 mylbfgs> Energy and RMS force= -1037.032585 0.2327241586E-01 after 783 steps, step: 0.25195E-01 mylbfgs> Energy and RMS force= -1037.033260 0.1791467273E-01 after 784 steps, step: 0.77089E-02 mylbfgs> Energy and RMS force= -1037.034070 0.1971844773E-01 after 785 steps, step: 0.11506E-01 mylbfgs> Energy and RMS force= -1037.034670 0.2707810748E-01 after 786 steps, step: 0.16490E-01 mylbfgs> Energy and RMS force= -1037.035349 0.1875851644E-01 after 787 steps, step: 0.14354E-01 mylbfgs> Energy and RMS force= -1037.036218 0.1819430947E-01 after 788 steps, step: 0.26888E-01 mylbfgs> Energy and RMS force= -1037.036798 0.2442432027E-01 after 789 steps, step: 0.28348E-01 mylbfgs> Energy and RMS force= -1037.037546 0.2052125800E-01 after 790 steps, step: 0.19023E-01 mylbfgs> Energy and RMS force= -1037.038499 0.2833033273E-01 after 791 steps, step: 0.32868E-01 mylbfgs> Energy and RMS force= -1037.039251 0.2336175410E-01 after 792 steps, step: 0.21523E-01 mylbfgs> Energy and RMS force= -1037.039834 0.1984377205E-01 after 793 steps, step: 0.42090E-02 mylbfgs> Energy and RMS force= -1037.041048 0.2339114310E-01 after 794 steps, step: 0.22732E-01 mylbfgs> Energy and RMS force= -1037.041497 0.4310577140E-01 after 795 steps, step: 0.34754E-01 mylbfgs> Energy and RMS force= -1037.042296 0.2089036718E-01 after 796 steps, step: 0.93859E-02 mylbfgs> Energy and RMS force= -1037.043001 0.1571367225E-01 after 797 steps, step: 0.20899E-01 mylbfgs> Energy and RMS force= -1037.043617 0.1929960929E-01 after 798 steps, step: 0.24344E-01 mylbfgs> Energy and RMS force= -1037.044733 0.2388755433E-01 after 799 steps, step: 0.29395E-01 energy increase: -1037.04473312610 to -1037.04420016087 decreasing step to 0.76834557E-02 mylbfgs> Energy and RMS force= -1037.045000 0.2098241724E-01 after 800 steps, step: 0.76835E-02 mylbfgs> Energy and RMS force= -1037.046197 0.1595994889E-01 after 801 steps, step: 0.37709E-01 mylbfgs> Energy and RMS force= -1037.047020 0.2111584075E-01 after 802 steps, step: 0.18824E-01 mylbfgs> Energy and RMS force= -1037.048339 0.2204332412E-01 after 803 steps, step: 0.42719E-01 mylbfgs> Energy and RMS force= -1037.049086 0.3097305037E-01 after 804 steps, step: 0.17723E-01 mylbfgs> Energy and RMS force= -1037.049856 0.1843714470E-01 after 805 steps, step: 0.84558E-02 mylbfgs> Energy and RMS force= -1037.050638 0.1674963064E-01 after 806 steps, step: 0.19704E-01 mylbfgs> Energy and RMS force= -1037.051349 0.2245097477E-01 after 807 steps, step: 0.19802E-01 mylbfgs> Energy and RMS force= -1037.052154 0.2568426140E-01 after 808 steps, step: 0.41891E-01 mylbfgs> Energy and RMS force= -1037.052899 0.1779298437E-01 after 809 steps, step: 0.24543E-01 mylbfgs> Energy and RMS force= -1037.053623 0.1782695676E-01 after 810 steps, step: 0.13048E-01 mylbfgs> Energy and RMS force= -1037.054258 0.2184508411E-01 after 811 steps, step: 0.25964E-01 mylbfgs> Energy and RMS force= -1037.054959 0.2282991666E-01 after 812 steps, step: 0.26483E-01 mylbfgs> Energy and RMS force= -1037.055587 0.1665973379E-01 after 813 steps, step: 0.13554E-01 mylbfgs> Energy and RMS force= -1037.056148 0.1725780120E-01 after 814 steps, step: 0.23308E-01 mylbfgs> Energy and RMS force= -1037.056840 0.2162879821E-01 after 815 steps, step: 0.32394E-01 mylbfgs> Energy and RMS force= -1037.057498 0.2865494313E-01 after 816 steps, step: 0.38447E-01 mylbfgs> Energy and RMS force= -1037.058173 0.1675975814E-01 after 817 steps, step: 0.11570E-01 mylbfgs> Energy and RMS force= -1037.058837 0.1808595727E-01 after 818 steps, step: 0.10794E-01 mylbfgs> Energy and RMS force= -1037.059484 0.2089779310E-01 after 819 steps, step: 0.12872E-01 mylbfgs> Energy and RMS force= -1037.059968 0.4998924828E-01 after 820 steps, step: 0.54428E-01 mylbfgs> Energy and RMS force= -1037.061165 0.1818949272E-01 after 821 steps, step: 0.92737E-02 mylbfgs> Energy and RMS force= -1037.061719 0.1635515928E-01 after 822 steps, step: 0.99849E-02 mylbfgs> Energy and RMS force= -1037.062521 0.2199753049E-01 after 823 steps, step: 0.29072E-01 mylbfgs> Energy and RMS force= -1037.063663 0.3005580053E-01 after 824 steps, step: 0.33519E-01 mylbfgs> Energy and RMS force= -1037.064820 0.3163271087E-01 after 825 steps, step: 0.88894E-01 mylbfgs> Energy and RMS force= -1037.065843 0.1881659120E-01 after 826 steps, step: 0.12895E-01 mylbfgs> Energy and RMS force= -1037.066666 0.2018607830E-01 after 827 steps, step: 0.15905E-01 mylbfgs> Energy and RMS force= -1037.067393 0.2204597249E-01 after 828 steps, step: 0.19988E-01 mylbfgs> Energy and RMS force= -1037.068144 0.4003292039E-01 after 829 steps, step: 0.46374E-01 mylbfgs> Energy and RMS force= -1037.069116 0.1738626079E-01 after 830 steps, step: 0.14385E-01 mylbfgs> Energy and RMS force= -1037.069606 0.1731417169E-01 after 831 steps, step: 0.19754E-01 mylbfgs> Energy and RMS force= -1037.070403 0.2151136527E-01 after 832 steps, step: 0.20774E-01 mylbfgs> Energy and RMS force= -1037.071046 0.4436983576E-01 after 833 steps, step: 0.64048E-01 mylbfgs> Energy and RMS force= -1037.072122 0.1886518425E-01 after 834 steps, step: 0.21107E-01 mylbfgs> Energy and RMS force= -1037.072685 0.1436315368E-01 after 835 steps, step: 0.22934E-01 mylbfgs> Energy and RMS force= -1037.073214 0.1756629265E-01 after 836 steps, step: 0.16002E-01 mylbfgs> Energy and RMS force= -1037.073790 0.2927491744E-01 after 837 steps, step: 0.27871E-01 mylbfgs> Energy and RMS force= -1037.074457 0.1646582069E-01 after 838 steps, step: 0.24513E-01 mylbfgs> Energy and RMS force= -1037.075011 0.1440061037E-01 after 839 steps, step: 0.33165E-01 mylbfgs> Energy and RMS force= -1037.075588 0.1934694513E-01 after 840 steps, step: 0.19098E-01 mylbfgs> Energy and RMS force= -1037.076242 0.2684708711E-01 after 841 steps, step: 0.33436E-01 mylbfgs> Energy and RMS force= -1037.076917 0.1734563385E-01 after 842 steps, step: 0.14710E-01 mylbfgs> Energy and RMS force= -1037.077532 0.1512325967E-01 after 843 steps, step: 0.22703E-01 mylbfgs> Energy and RMS force= -1037.078051 0.1888649176E-01 after 844 steps, step: 0.10955E-01 mylbfgs> Energy and RMS force= -1037.078675 0.2057747524E-01 after 845 steps, step: 0.24186E-01 mylbfgs> Energy and RMS force= -1037.079216 0.1710638194E-01 after 846 steps, step: 0.21083E-01 mylbfgs> Energy and RMS force= -1037.079677 0.1468512485E-01 after 847 steps, step: 0.15345E-01 mylbfgs> Energy and RMS force= -1037.080175 0.1682328385E-01 after 848 steps, step: 0.24716E-01 mylbfgs> Energy and RMS force= -1037.080812 0.2515948350E-01 after 849 steps, step: 0.21342E-01 mylbfgs> Energy and RMS force= -1037.081510 0.1831476599E-01 after 850 steps, step: 0.14890E-01 mylbfgs> Energy and RMS force= -1037.082128 0.1599235530E-01 after 851 steps, step: 0.15256E-01 mylbfgs> Energy and RMS force= -1037.082730 0.1971721143E-01 after 852 steps, step: 0.13344E-01 mylbfgs> Energy and RMS force= -1037.083363 0.2289507457E-01 after 853 steps, step: 0.20182E-01 mylbfgs> Energy and RMS force= -1037.084004 0.1654263521E-01 after 854 steps, step: 0.27766E-01 mylbfgs> Energy and RMS force= -1037.084645 0.1663704110E-01 after 855 steps, step: 0.28185E-01 mylbfgs> Energy and RMS force= -1037.085232 0.2081159201E-01 after 856 steps, step: 0.22287E-01 mylbfgs> Energy and RMS force= -1037.085949 0.1957371257E-01 after 857 steps, step: 0.24293E-01 mylbfgs> Energy and RMS force= -1037.086571 0.1816262017E-01 after 858 steps, step: 0.21157E-01 mylbfgs> Energy and RMS force= -1037.087086 0.1585863370E-01 after 859 steps, step: 0.12396E-01 mylbfgs> Energy and RMS force= -1037.087608 0.1710386091E-01 after 860 steps, step: 0.95755E-02 mylbfgs> Energy and RMS force= -1037.088207 0.2172639471E-01 after 861 steps, step: 0.24023E-01 mylbfgs> Energy and RMS force= -1037.088776 0.1627016230E-01 after 862 steps, step: 0.26648E-01 mylbfgs> Energy and RMS force= -1037.089268 0.1531089533E-01 after 863 steps, step: 0.22983E-01 mylbfgs> Energy and RMS force= -1037.089816 0.1847223260E-01 after 864 steps, step: 0.22613E-01 mylbfgs> Energy and RMS force= -1037.090409 0.2246757391E-01 after 865 steps, step: 0.26096E-01 mylbfgs> Energy and RMS force= -1037.090983 0.1596733251E-01 after 866 steps, step: 0.10083E-01 mylbfgs> Energy and RMS force= -1037.091571 0.1637996065E-01 after 867 steps, step: 0.12265E-01 mylbfgs> Energy and RMS force= -1037.092140 0.2083524269E-01 after 868 steps, step: 0.13143E-01 mylbfgs> Energy and RMS force= -1037.092911 0.1941953091E-01 after 869 steps, step: 0.28051E-01 mylbfgs> Energy and RMS force= -1037.093614 0.2149995303E-01 after 870 steps, step: 0.32171E-01 mylbfgs> Energy and RMS force= -1037.094262 0.1766138298E-01 after 871 steps, step: 0.25335E-01 mylbfgs> Energy and RMS force= -1037.094873 0.1734138313E-01 after 872 steps, step: 0.25822E-01 mylbfgs> Energy and RMS force= -1037.095578 0.2529825716E-01 after 873 steps, step: 0.24403E-01 mylbfgs> Energy and RMS force= -1037.096226 0.1828868206E-01 after 874 steps, step: 0.14807E-01 mylbfgs> Energy and RMS force= -1037.096704 0.1543686779E-01 after 875 steps, step: 0.12260E-01 mylbfgs> Energy and RMS force= -1037.097311 0.1665643083E-01 after 876 steps, step: 0.12634E-01 mylbfgs> Energy and RMS force= -1037.097739 0.2793250168E-01 after 877 steps, step: 0.25479E-01 mylbfgs> Energy and RMS force= -1037.098250 0.1515895467E-01 after 878 steps, step: 0.14395E-01 mylbfgs> Energy and RMS force= -1037.098714 0.1333559956E-01 after 879 steps, step: 0.15522E-01 mylbfgs> Energy and RMS force= -1037.099086 0.1539346014E-01 after 880 steps, step: 0.17509E-01 mylbfgs> Energy and RMS force= -1037.099552 0.3155161812E-01 after 881 steps, step: 0.30457E-01 mylbfgs> Energy and RMS force= -1037.100177 0.1458969638E-01 after 882 steps, step: 0.15873E-01 mylbfgs> Energy and RMS force= -1037.100539 0.1339373003E-01 after 883 steps, step: 0.68656E-02 mylbfgs> Energy and RMS force= -1037.101053 0.1632744451E-01 after 884 steps, step: 0.11385E-01 mylbfgs> Energy and RMS force= -1037.101481 0.3046921302E-01 after 885 steps, step: 0.22909E-01 mylbfgs> Energy and RMS force= -1037.102057 0.1528258607E-01 after 886 steps, step: 0.13589E-01 mylbfgs> Energy and RMS force= -1037.102497 0.1249609662E-01 after 887 steps, step: 0.17491E-01 mylbfgs> Energy and RMS force= -1037.102887 0.1476185585E-01 after 888 steps, step: 0.14477E-01 mylbfgs> Energy and RMS force= -1037.103359 0.2489532844E-01 after 889 steps, step: 0.24191E-01 mylbfgs> Energy and RMS force= -1037.103861 0.1461498244E-01 after 890 steps, step: 0.15652E-01 mylbfgs> Energy and RMS force= -1037.104204 0.1168236467E-01 after 891 steps, step: 0.78440E-02 mylbfgs> Energy and RMS force= -1037.104634 0.1565475474E-01 after 892 steps, step: 0.20394E-01 mylbfgs> Energy and RMS force= -1037.105030 0.2274795078E-01 after 893 steps, step: 0.13449E-01 mylbfgs> Energy and RMS force= -1037.105519 0.1551749444E-01 after 894 steps, step: 0.20137E-01 mylbfgs> Energy and RMS force= -1037.106078 0.1341497955E-01 after 895 steps, step: 0.35456E-01 mylbfgs> Energy and RMS force= -1037.106474 0.1721228946E-01 after 896 steps, step: 0.15619E-01 mylbfgs> Energy and RMS force= -1037.107047 0.1785679631E-01 after 897 steps, step: 0.20082E-01 mylbfgs> Energy and RMS force= -1037.107612 0.2432966751E-01 after 898 steps, step: 0.25820E-01 mylbfgs> Energy and RMS force= -1037.108185 0.1503718349E-01 after 899 steps, step: 0.94439E-02 mylbfgs> Energy and RMS force= -1037.108710 0.1600072658E-01 after 900 steps, step: 0.95496E-02 mylbfgs> Energy and RMS force= -1037.109262 0.2040033469E-01 after 901 steps, step: 0.22218E-01 mylbfgs> Energy and RMS force= -1037.109804 0.2184911034E-01 after 902 steps, step: 0.38356E-01 mylbfgs> Energy and RMS force= -1037.110252 0.1301275732E-01 after 903 steps, step: 0.15560E-01 mylbfgs> Energy and RMS force= -1037.110680 0.1425078591E-01 after 904 steps, step: 0.16985E-01 mylbfgs> Energy and RMS force= -1037.111046 0.1727901720E-01 after 905 steps, step: 0.12714E-01 mylbfgs> Energy and RMS force= -1037.111547 0.1808401966E-01 after 906 steps, step: 0.21429E-01 mylbfgs> Energy and RMS force= -1037.111947 0.1380320686E-01 after 907 steps, step: 0.10259E-01 mylbfgs> Energy and RMS force= -1037.112311 0.1406053967E-01 after 908 steps, step: 0.73487E-02 mylbfgs> Energy and RMS force= -1037.112718 0.1689998752E-01 after 909 steps, step: 0.12879E-01 mylbfgs> Energy and RMS force= -1037.113160 0.2105709856E-01 after 910 steps, step: 0.23638E-01 mylbfgs> Energy and RMS force= -1037.113578 0.1332609752E-01 after 911 steps, step: 0.18175E-01 mylbfgs> Energy and RMS force= -1037.113947 0.1318697709E-01 after 912 steps, step: 0.17668E-01 mylbfgs> Energy and RMS force= -1037.114315 0.1600988821E-01 after 913 steps, step: 0.13953E-01 mylbfgs> Energy and RMS force= -1037.114820 0.2356239275E-01 after 914 steps, step: 0.22018E-01 mylbfgs> Energy and RMS force= -1037.115342 0.1527500843E-01 after 915 steps, step: 0.18083E-01 mylbfgs> Energy and RMS force= -1037.115799 0.1486722315E-01 after 916 steps, step: 0.93630E-02 mylbfgs> Energy and RMS force= -1037.116360 0.1812199790E-01 after 917 steps, step: 0.22639E-01 mylbfgs> Energy and RMS force= -1037.116803 0.3131667780E-01 after 918 steps, step: 0.27605E-01 mylbfgs> Energy and RMS force= -1037.117401 0.1457982734E-01 after 919 steps, step: 0.19279E-01 mylbfgs> Energy and RMS force= -1037.117784 0.1262767007E-01 after 920 steps, step: 0.26209E-01 mylbfgs> Energy and RMS force= -1037.118165 0.1539024905E-01 after 921 steps, step: 0.13820E-01 mylbfgs> Energy and RMS force= -1037.118711 0.2260218232E-01 after 922 steps, step: 0.43478E-01 mylbfgs> Energy and RMS force= -1037.119258 0.1762546678E-01 after 923 steps, step: 0.20620E-01 mylbfgs> Energy and RMS force= -1037.119672 0.1260314950E-01 after 924 steps, step: 0.10348E-01 mylbfgs> Energy and RMS force= -1037.120137 0.1518899702E-01 after 925 steps, step: 0.15490E-01 mylbfgs> Energy and RMS force= -1037.120537 0.1885844323E-01 after 926 steps, step: 0.15091E-01 mylbfgs> Energy and RMS force= -1037.121116 0.1533300117E-01 after 927 steps, step: 0.31979E-01 mylbfgs> Energy and RMS force= -1037.121700 0.2032370450E-01 after 928 steps, step: 0.33473E-01 mylbfgs> Energy and RMS force= -1037.122234 0.1738678045E-01 after 929 steps, step: 0.35251E-01 mylbfgs> Energy and RMS force= -1037.122743 0.1615094310E-01 after 930 steps, step: 0.11912E-01 mylbfgs> Energy and RMS force= -1037.123374 0.1939720318E-01 after 931 steps, step: 0.17246E-01 mylbfgs> Energy and RMS force= -1037.123849 0.1910431526E-01 after 932 steps, step: 0.16943E-01 mylbfgs> Energy and RMS force= -1037.124264 0.1519981593E-01 after 933 steps, step: 0.10468E-01 mylbfgs> Energy and RMS force= -1037.124826 0.1446804915E-01 after 934 steps, step: 0.23548E-01 mylbfgs> Energy and RMS force= -1037.125170 0.1998517766E-01 after 935 steps, step: 0.30471E-01 mylbfgs> Energy and RMS force= -1037.125528 0.1390220640E-01 after 936 steps, step: 0.12989E-01 mylbfgs> Energy and RMS force= -1037.125973 0.1320741585E-01 after 937 steps, step: 0.16388E-01 mylbfgs> Energy and RMS force= -1037.126262 0.1643533213E-01 after 938 steps, step: 0.12371E-01 mylbfgs> Energy and RMS force= -1037.126637 0.1376750548E-01 after 939 steps, step: 0.10711E-01 mylbfgs> Energy and RMS force= -1037.127135 0.2146564570E-01 after 940 steps, step: 0.24864E-01 mylbfgs> Energy and RMS force= -1037.127508 0.1640929736E-01 after 941 steps, step: 0.18925E-01 mylbfgs> Energy and RMS force= -1037.127761 0.1155185226E-01 after 942 steps, step: 0.34543E-02 mylbfgs> Energy and RMS force= -1037.128207 0.1188127885E-01 after 943 steps, step: 0.18346E-01 mylbfgs> Energy and RMS force= -1037.128502 0.1915644120E-01 after 944 steps, step: 0.14150E-01 mylbfgs> Energy and RMS force= -1037.128888 0.1457902766E-01 after 945 steps, step: 0.16315E-01 mylbfgs> Energy and RMS force= -1037.129395 0.1664416544E-01 after 946 steps, step: 0.32039E-01 mylbfgs> Energy and RMS force= -1037.129725 0.1824988675E-01 after 947 steps, step: 0.14850E-01 mylbfgs> Energy and RMS force= -1037.130023 0.1384595659E-01 after 948 steps, step: 0.59822E-02 mylbfgs> Energy and RMS force= -1037.130634 0.1303594165E-01 after 949 steps, step: 0.15931E-01 mylbfgs> Energy and RMS force= -1037.130974 0.1829745540E-01 after 950 steps, step: 0.13035E-01 mylbfgs> Energy and RMS force= -1037.131390 0.1398051947E-01 after 951 steps, step: 0.20469E-01 mylbfgs> Energy and RMS force= -1037.131872 0.1785132955E-01 after 952 steps, step: 0.44472E-01 mylbfgs> Energy and RMS force= -1037.132215 0.1548915158E-01 after 953 steps, step: 0.22932E-01 mylbfgs> Energy and RMS force= -1037.132502 0.1322570320E-01 after 954 steps, step: 0.46193E-02 mylbfgs> Energy and RMS force= -1037.133045 0.1736390299E-01 after 955 steps, step: 0.26944E-01 mylbfgs> Energy and RMS force= -1037.133327 0.2120837515E-01 after 956 steps, step: 0.15560E-01 mylbfgs> Energy and RMS force= -1037.133600 0.1283150593E-01 after 957 steps, step: 0.65973E-02 mylbfgs> Energy and RMS force= -1037.133988 0.1070835008E-01 after 958 steps, step: 0.29955E-01 mylbfgs> Energy and RMS force= -1037.134229 0.1217861775E-01 after 959 steps, step: 0.94164E-02 mylbfgs> Energy and RMS force= -1037.134575 0.2317392007E-01 after 960 steps, step: 0.43240E-01 mylbfgs> Energy and RMS force= -1037.134966 0.1343165195E-01 after 961 steps, step: 0.76109E-02 mylbfgs> Energy and RMS force= -1037.135196 0.1060413228E-01 after 962 steps, step: 0.13940E-01 mylbfgs> Energy and RMS force= -1037.135543 0.1199863422E-01 after 963 steps, step: 0.98696E-02 mylbfgs> Energy and RMS force= -1037.135902 0.1907015111E-01 after 964 steps, step: 0.21546E-01 mylbfgs> Energy and RMS force= -1037.136286 0.1303535845E-01 after 965 steps, step: 0.23582E-01 mylbfgs> Energy and RMS force= -1037.136608 0.1089192086E-01 after 966 steps, step: 0.28667E-01 mylbfgs> Energy and RMS force= -1037.136946 0.1360861548E-01 after 967 steps, step: 0.27277E-01 mylbfgs> Energy and RMS force= -1037.137344 0.1663151941E-01 after 968 steps, step: 0.13577E-01 mylbfgs> Energy and RMS force= -1037.137782 0.1490342183E-01 after 969 steps, step: 0.22163E-01 mylbfgs> Energy and RMS force= -1037.138147 0.1253770583E-01 after 970 steps, step: 0.71595E-02 mylbfgs> Energy and RMS force= -1037.138453 0.1193963640E-01 after 971 steps, step: 0.76464E-02 mylbfgs> Energy and RMS force= -1037.138823 0.1439296989E-01 after 972 steps, step: 0.18805E-01 mylbfgs> Energy and RMS force= -1037.139150 0.1725601290E-01 after 973 steps, step: 0.26918E-01 mylbfgs> Energy and RMS force= -1037.139454 0.1106648536E-01 after 974 steps, step: 0.15553E-01 mylbfgs> Energy and RMS force= -1037.139738 0.1131468335E-01 after 975 steps, step: 0.19991E-01 mylbfgs> Energy and RMS force= -1037.140092 0.1462186427E-01 after 976 steps, step: 0.14076E-01 mylbfgs> Energy and RMS force= -1037.140409 0.2272743643E-01 after 977 steps, step: 0.31402E-01 mylbfgs> Energy and RMS force= -1037.140779 0.1105164343E-01 after 978 steps, step: 0.57104E-02 mylbfgs> Energy and RMS force= -1037.141023 0.1086717077E-01 after 979 steps, step: 0.80278E-02 mylbfgs> Energy and RMS force= -1037.141328 0.1261525711E-01 after 980 steps, step: 0.12093E-01 mylbfgs> Energy and RMS force= -1037.141541 0.2919650031E-01 after 981 steps, step: 0.27874E-01 mylbfgs> Energy and RMS force= -1037.141969 0.1118889513E-01 after 982 steps, step: 0.17135E-01 mylbfgs> Energy and RMS force= -1037.142174 0.8767841411E-02 after 983 steps, step: 0.14159E-01 mylbfgs> Energy and RMS force= -1037.142429 0.1153269294E-01 after 984 steps, step: 0.17739E-01 mylbfgs> Energy and RMS force= -1037.142758 0.1575467375E-01 after 985 steps, step: 0.19693E-01 mylbfgs> Energy and RMS force= -1037.143064 0.1428749224E-01 after 986 steps, step: 0.22107E-01 mylbfgs> Energy and RMS force= -1037.143299 0.8336036088E-02 after 987 steps, step: 0.75353E-02 mylbfgs> Energy and RMS force= -1037.143512 0.1020989245E-01 after 988 steps, step: 0.10946E-01 mylbfgs> Energy and RMS force= -1037.143695 0.1241519309E-01 after 989 steps, step: 0.71289E-02 mylbfgs> Energy and RMS force= -1037.143989 0.1126302269E-01 after 990 steps, step: 0.18199E-01 mylbfgs> Energy and RMS force= -1037.144235 0.1071776909E-01 after 991 steps, step: 0.22596E-01 mylbfgs> Energy and RMS force= -1037.144470 0.1037034287E-01 after 992 steps, step: 0.19182E-01 mylbfgs> Energy and RMS force= -1037.144715 0.1311542043E-01 after 993 steps, step: 0.19489E-01 mylbfgs> Energy and RMS force= -1037.144979 0.1295121741E-01 after 994 steps, step: 0.11432E-01 mylbfgs> Energy and RMS force= -1037.145255 0.1021634283E-01 after 995 steps, step: 0.61025E-02 mylbfgs> Energy and RMS force= -1037.145626 0.1281631149E-01 after 996 steps, step: 0.11651E-01 mylbfgs> Energy and RMS force= -1037.145870 0.1789111081E-01 after 997 steps, step: 0.13601E-01 mylbfgs> Energy and RMS force= -1037.146134 0.1131993563E-01 after 998 steps, step: 0.12117E-01 mylbfgs> Energy and RMS force= -1037.146432 0.9675482895E-02 after 999 steps, step: 0.22103E-01 mylbfgs> Energy and RMS force= -1037.146626 0.1165649485E-01 after 1000 steps, step: 0.14178E-01 mylbfgs> Energy and RMS force= -1037.146995 0.1276293623E-01 after 1001 steps, step: 0.28285E-01 mylbfgs> Energy and RMS force= -1037.147238 0.2105453543E-01 after 1002 steps, step: 0.18642E-01 mylbfgs> Energy and RMS force= -1037.147537 0.1082238359E-01 after 1003 steps, step: 0.41173E-02 mylbfgs> Energy and RMS force= -1037.147790 0.1016306395E-01 after 1004 steps, step: 0.65802E-02 mylbfgs> Energy and RMS force= -1037.148044 0.1168240214E-01 after 1005 steps, step: 0.93472E-02 mylbfgs> Energy and RMS force= -1037.148394 0.2327871545E-01 after 1006 steps, step: 0.29723E-01 mylbfgs> Energy and RMS force= -1037.148775 0.1251820814E-01 after 1007 steps, step: 0.24396E-01 mylbfgs> Energy and RMS force= -1037.148986 0.9206274727E-02 after 1008 steps, step: 0.70549E-02 mylbfgs> Energy and RMS force= -1037.149220 0.1339153373E-01 after 1009 steps, step: 0.20406E-01 mylbfgs> Energy and RMS force= -1037.149370 0.2009752298E-01 after 1010 steps, step: 0.10524E-01 mylbfgs> Energy and RMS force= -1037.149556 0.1248415902E-01 after 1011 steps, step: 0.40640E-02 mylbfgs> Energy and RMS force= -1037.149788 0.1081657433E-01 after 1012 steps, step: 0.84953E-02 mylbfgs> Energy and RMS force= -1037.149924 0.1197043158E-01 after 1013 steps, step: 0.69654E-02 mylbfgs> Energy and RMS force= -1037.150198 0.1490753864E-01 after 1014 steps, step: 0.20573E-01 mylbfgs> Energy and RMS force= -1037.150419 0.1152193254E-01 after 1015 steps, step: 0.11669E-01 mylbfgs> Energy and RMS force= -1037.150589 0.1087432551E-01 after 1016 steps, step: 0.77455E-02 mylbfgs> Energy and RMS force= -1037.150772 0.2221807568E-01 after 1017 steps, step: 0.10434E-01 mylbfgs> Energy and RMS force= -1037.150990 0.1123355085E-01 after 1018 steps, step: 0.90158E-02 mylbfgs> Energy and RMS force= -1037.151147 0.1030907386E-01 after 1019 steps, step: 0.64229E-02 mylbfgs> Energy and RMS force= -1037.151383 0.1123660393E-01 after 1020 steps, step: 0.12309E-01 mylbfgs> Energy and RMS force= -1037.151647 0.1232562589E-01 after 1021 steps, step: 0.17571E-01 mylbfgs> Energy and RMS force= -1037.151724 0.3640010970E-01 after 1022 steps, step: 0.39098E-01 mylbfgs> Energy and RMS force= -1037.152109 0.1087084362E-01 after 1023 steps, step: 0.32783E-02 mylbfgs> Energy and RMS force= -1037.152210 0.9572178762E-02 after 1024 steps, step: 0.38816E-02 mylbfgs> Energy and RMS force= -1037.152477 0.1170556316E-01 after 1025 steps, step: 0.11342E-01 mylbfgs> Energy and RMS force= -1037.152674 0.3297100706E-01 after 1026 steps, step: 0.21907E-01 mylbfgs> Energy and RMS force= -1037.153019 0.1343257616E-01 after 1027 steps, step: 0.15200E-01 mylbfgs> Energy and RMS force= -1037.153175 0.9889440117E-02 after 1028 steps, step: 0.84900E-02 mylbfgs> Energy and RMS force= -1037.153386 0.1170013169E-01 after 1029 steps, step: 0.15349E-01 mylbfgs> Energy and RMS force= -1037.153646 0.2763452610E-01 after 1030 steps, step: 0.25039E-01 mylbfgs> Energy and RMS force= -1037.153966 0.1538126922E-01 after 1031 steps, step: 0.13310E-01 mylbfgs> Energy and RMS force= -1037.154217 0.1024457026E-01 after 1032 steps, step: 0.87530E-02 mylbfgs> Energy and RMS force= -1037.154408 0.1373264623E-01 after 1033 steps, step: 0.74449E-02 mylbfgs> Energy and RMS force= -1037.154601 0.1961298474E-01 after 1034 steps, step: 0.13290E-01 mylbfgs> Energy and RMS force= -1037.154812 0.1173401877E-01 after 1035 steps, step: 0.77168E-02 mylbfgs> Energy and RMS force= -1037.155030 0.9605061705E-02 after 1036 steps, step: 0.14759E-01 mylbfgs> Energy and RMS force= -1037.155180 0.9751474021E-02 after 1037 steps, step: 0.94055E-02 mylbfgs> Energy and RMS force= -1037.155393 0.2334039261E-01 after 1038 steps, step: 0.22733E-01 mylbfgs> Energy and RMS force= -1037.155594 0.1277849628E-01 after 1039 steps, step: 0.11867E-01 mylbfgs> Energy and RMS force= -1037.155703 0.8478918618E-02 after 1040 steps, step: 0.43025E-02 mylbfgs> Energy and RMS force= -1037.155853 0.9532299101E-02 after 1041 steps, step: 0.68271E-02 mylbfgs> Energy and RMS force= -1037.155983 0.1936362588E-01 after 1042 steps, step: 0.12398E-01 mylbfgs> Energy and RMS force= -1037.156168 0.1229296934E-01 after 1043 steps, step: 0.87388E-02 mylbfgs> Energy and RMS force= -1037.156386 0.9588449709E-02 after 1044 steps, step: 0.21064E-01 mylbfgs> Energy and RMS force= -1037.156555 0.1077963593E-01 after 1045 steps, step: 0.12408E-01 mylbfgs> Energy and RMS force= -1037.156793 0.2080874166E-01 after 1046 steps, step: 0.25244E-01 mylbfgs> Energy and RMS force= -1037.157034 0.1120249710E-01 after 1047 steps, step: 0.15121E-01 mylbfgs> Energy and RMS force= -1037.157192 0.9557840428E-02 after 1048 steps, step: 0.64550E-02 mylbfgs> Energy and RMS force= -1037.157386 0.1475069389E-01 after 1049 steps, step: 0.61895E-02 mylbfgs> Energy and RMS force= -1037.157525 0.1996602060E-01 after 1050 steps, step: 0.12862E-01 mylbfgs> Energy and RMS force= -1037.157691 0.1154254123E-01 after 1051 steps, step: 0.67871E-02 mylbfgs> Energy and RMS force= -1037.157909 0.1015632934E-01 after 1052 steps, step: 0.22784E-01 mylbfgs> Energy and RMS force= -1037.158039 0.1076352642E-01 after 1053 steps, step: 0.89220E-02 mylbfgs> Energy and RMS force= -1037.158106 0.3727531954E-01 after 1054 steps, step: 0.25618E-01 mylbfgs> Energy and RMS force= -1037.158456 0.9899048129E-02 after 1055 steps, step: 0.16344E-01 mylbfgs> Energy and RMS force= -1037.158545 0.7902964356E-02 after 1056 steps, step: 0.67892E-02 mylbfgs> Energy and RMS force= -1037.158699 0.9620612485E-02 after 1057 steps, step: 0.69795E-02 mylbfgs> Energy and RMS force= -1037.158898 0.1570821597E-01 after 1058 steps, step: 0.12214E-01 mylbfgs> Energy and RMS force= -1037.159100 0.1385469139E-01 after 1059 steps, step: 0.18246E-01 mylbfgs> Energy and RMS force= -1037.159257 0.9034506048E-02 after 1060 steps, step: 0.16630E-01 mylbfgs> Energy and RMS force= -1037.159422 0.1081349706E-01 after 1061 steps, step: 0.13145E-01 mylbfgs> Energy and RMS force= -1037.159566 0.1733694821E-01 after 1062 steps, step: 0.68498E-02 mylbfgs> Energy and RMS force= -1037.159758 0.1142765090E-01 after 1063 steps, step: 0.10461E-01 mylbfgs> Energy and RMS force= -1037.159972 0.9622444409E-02 after 1064 steps, step: 0.10581E-01 mylbfgs> Energy and RMS force= -1037.160108 0.1601440862E-01 after 1065 steps, step: 0.74486E-02 mylbfgs> Energy and RMS force= -1037.160265 0.1181255086E-01 after 1066 steps, step: 0.12280E-01 mylbfgs> Energy and RMS force= -1037.160470 0.9993238725E-02 after 1067 steps, step: 0.17961E-01 mylbfgs> Energy and RMS force= -1037.160633 0.1331684232E-01 after 1068 steps, step: 0.15082E-01 mylbfgs> Energy and RMS force= -1037.160804 0.1136836527E-01 after 1069 steps, step: 0.16777E-01 mylbfgs> Energy and RMS force= -1037.160978 0.1099828287E-01 after 1070 steps, step: 0.82557E-02 mylbfgs> Energy and RMS force= -1037.161165 0.1698351307E-01 after 1071 steps, step: 0.12889E-01 mylbfgs> Energy and RMS force= -1037.161338 0.1241665329E-01 after 1072 steps, step: 0.45023E-02 mylbfgs> Energy and RMS force= -1037.161487 0.1157960288E-01 after 1073 steps, step: 0.53566E-02 mylbfgs> Energy and RMS force= -1037.161704 0.1536544951E-01 after 1074 steps, step: 0.15714E-01 mylbfgs> Energy and RMS force= -1037.161849 0.1862055322E-01 after 1075 steps, step: 0.19280E-01 mylbfgs> Energy and RMS force= -1037.161985 0.1078986859E-01 after 1076 steps, step: 0.61403E-02 mylbfgs> Energy and RMS force= -1037.162152 0.9466304674E-02 after 1077 steps, step: 0.11251E-01 mylbfgs> Energy and RMS force= -1037.162260 0.1056741992E-01 after 1078 steps, step: 0.65194E-02 mylbfgs> Energy and RMS force= -1037.162411 0.2390791076E-01 after 1079 steps, step: 0.18017E-01 mylbfgs> Energy and RMS force= -1037.162620 0.9560832603E-02 after 1080 steps, step: 0.56571E-02 mylbfgs> Energy and RMS force= -1037.162712 0.8310527822E-02 after 1081 steps, step: 0.27012E-02 mylbfgs> Energy and RMS force= -1037.162874 0.9629918889E-02 after 1082 steps, step: 0.67209E-02 mylbfgs> Energy and RMS force= -1037.163015 0.1755630372E-01 after 1083 steps, step: 0.12014E-01 mylbfgs> Energy and RMS force= -1037.163196 0.1019930574E-01 after 1084 steps, step: 0.16899E-01 mylbfgs> Energy and RMS force= -1037.163346 0.8479161261E-02 after 1085 steps, step: 0.14152E-01 mylbfgs> Energy and RMS force= -1037.163519 0.1595470261E-01 after 1086 steps, step: 0.18348E-01 mylbfgs> Energy and RMS force= -1037.163657 0.1709435854E-01 after 1087 steps, step: 0.16997E-01 mylbfgs> Energy and RMS force= -1037.163788 0.1091886404E-01 after 1088 steps, step: 0.19910E-02 mylbfgs> Energy and RMS force= -1037.164000 0.1007081395E-01 after 1089 steps, step: 0.71482E-02 mylbfgs> Energy and RMS force= -1037.164115 0.1170400923E-01 after 1090 steps, step: 0.10369E-01 mylbfgs> Energy and RMS force= -1037.164367 0.1240951312E-01 after 1091 steps, step: 0.26452E-01 mylbfgs> Energy and RMS force= -1037.164518 0.1991406823E-01 after 1092 steps, step: 0.19577E-01 mylbfgs> Energy and RMS force= -1037.164688 0.1153921686E-01 after 1093 steps, step: 0.54046E-02 mylbfgs> Energy and RMS force= -1037.164864 0.9337087720E-02 after 1094 steps, step: 0.68287E-02 mylbfgs> Energy and RMS force= -1037.165002 0.1230693442E-01 after 1095 steps, step: 0.10223E-01 mylbfgs> Energy and RMS force= -1037.165182 0.1524383343E-01 after 1096 steps, step: 0.21788E-01 mylbfgs> Energy and RMS force= -1037.165350 0.9887108431E-02 after 1097 steps, step: 0.92956E-02 mylbfgs> Energy and RMS force= -1037.165507 0.9975212569E-02 after 1098 steps, step: 0.77284E-02 mylbfgs> Energy and RMS force= -1037.165672 0.1319656012E-01 after 1099 steps, step: 0.10529E-01 mylbfgs> Energy and RMS force= -1037.165782 0.2022295622E-01 after 1100 steps, step: 0.17588E-01 mylbfgs> Energy and RMS force= -1037.165936 0.8457183337E-02 after 1101 steps, step: 0.32809E-02 mylbfgs> Energy and RMS force= -1037.166029 0.8503864264E-02 after 1102 steps, step: 0.38142E-02 mylbfgs> Energy and RMS force= -1037.166136 0.9906224823E-02 after 1103 steps, step: 0.60494E-02 mylbfgs> Energy and RMS force= -1037.166359 0.1107845461E-01 after 1104 steps, step: 0.16269E-01 energy increase: -1037.16635896543 to -1037.16613164861 decreasing step to 0.29688870E-02 mylbfgs> Energy and RMS force= -1037.166407 0.1012495891E-01 after 1105 steps, step: 0.29689E-02 mylbfgs> Energy and RMS force= -1037.166636 0.9077329180E-02 after 1106 steps, step: 0.21610E-01 mylbfgs> Energy and RMS force= -1037.166841 0.1194604336E-01 after 1107 steps, step: 0.14375E-01 mylbfgs> Energy and RMS force= -1037.167107 0.1987090945E-01 after 1108 steps, step: 0.33808E-01 mylbfgs> Energy and RMS force= -1037.167309 0.1268606107E-01 after 1109 steps, step: 0.35893E-02 mylbfgs> Energy and RMS force= -1037.167419 0.1044686132E-01 after 1110 steps, step: 0.45755E-02 mylbfgs> Energy and RMS force= -1037.167664 0.9931178452E-02 after 1111 steps, step: 0.10799E-01 mylbfgs> Energy and RMS force= -1037.167920 0.1570124144E-01 after 1112 steps, step: 0.23747E-01 mylbfgs> Energy and RMS force= -1037.168117 0.1613509692E-01 after 1113 steps, step: 0.33508E-01 mylbfgs> Energy and RMS force= -1037.168282 0.9791443355E-02 after 1114 steps, step: 0.13044E-01 mylbfgs> Energy and RMS force= -1037.168435 0.1030430987E-01 after 1115 steps, step: 0.12363E-01 mylbfgs> Energy and RMS force= -1037.168608 0.1505477921E-01 after 1116 steps, step: 0.12622E-01 mylbfgs> Energy and RMS force= -1037.168839 0.1335373925E-01 after 1117 steps, step: 0.18078E-01 mylbfgs> Energy and RMS force= -1037.169026 0.9996154366E-02 after 1118 steps, step: 0.92245E-02 mylbfgs> Energy and RMS force= -1037.169206 0.1416620509E-01 after 1119 steps, step: 0.13435E-01 mylbfgs> Energy and RMS force= -1037.169358 0.1438794255E-01 after 1120 steps, step: 0.10357E-01 mylbfgs> Energy and RMS force= -1037.169534 0.1292541385E-01 after 1121 steps, step: 0.12676E-01 mylbfgs> Energy and RMS force= -1037.169777 0.2450621252E-01 after 1122 steps, step: 0.39667E-01 mylbfgs> Energy and RMS force= -1037.170019 0.1217019300E-01 after 1123 steps, step: 0.14421E-01 mylbfgs> Energy and RMS force= -1037.170147 0.1103093878E-01 after 1124 steps, step: 0.23367E-02 mylbfgs> Energy and RMS force= -1037.170428 0.1660771861E-01 after 1125 steps, step: 0.15941E-01 mylbfgs> Energy and RMS force= -1037.170512 0.2791110960E-01 after 1126 steps, step: 0.24771E-01 mylbfgs> Energy and RMS force= -1037.170702 0.1199637426E-01 after 1127 steps, step: 0.36041E-02 mylbfgs> Energy and RMS force= -1037.170843 0.8446311516E-02 after 1128 steps, step: 0.78903E-02 mylbfgs> Energy and RMS force= -1037.171020 0.1265059286E-01 after 1129 steps, step: 0.17116E-01 mylbfgs> Energy and RMS force= -1037.171257 0.1362579646E-01 after 1130 steps, step: 0.22968E-01 mylbfgs> Energy and RMS force= -1037.171729 0.1831921725E-01 after 1131 steps, step: 0.40877E-01 energy increase: -1037.17172886311 to -1037.17132816358 decreasing step to 0.69177159E-02 mylbfgs> Energy and RMS force= -1037.171821 0.1568172015E-01 after 1132 steps, step: 0.69177E-02 mylbfgs> Energy and RMS force= -1037.172162 0.9769903184E-02 after 1133 steps, step: 0.34722E-01 mylbfgs> Energy and RMS force= -1037.172348 0.1251567198E-01 after 1134 steps, step: 0.12302E-01 mylbfgs> Energy and RMS force= -1037.172591 0.1566666961E-01 after 1135 steps, step: 0.19114E-01 mylbfgs> Energy and RMS force= -1037.172784 0.1606184560E-01 after 1136 steps, step: 0.13019E-01 mylbfgs> Energy and RMS force= -1037.172982 0.1038769607E-01 after 1137 steps, step: 0.93936E-02 mylbfgs> Energy and RMS force= -1037.173201 0.1257960067E-01 after 1138 steps, step: 0.21598E-01 mylbfgs> Energy and RMS force= -1037.173401 0.1678991198E-01 after 1139 steps, step: 0.22985E-01 mylbfgs> Energy and RMS force= -1037.173653 0.1572690334E-01 after 1140 steps, step: 0.21497E-01 mylbfgs> Energy and RMS force= -1037.173950 0.1723689512E-01 after 1141 steps, step: 0.29274E-01 mylbfgs> Energy and RMS force= -1037.174168 0.1572262504E-01 after 1142 steps, step: 0.12209E-01 mylbfgs> Energy and RMS force= -1037.174329 0.1250337675E-01 after 1143 steps, step: 0.83838E-02 mylbfgs> Energy and RMS force= -1037.174645 0.1097091690E-01 after 1144 steps, step: 0.56599E-02 mylbfgs> Energy and RMS force= -1037.174813 0.2411738620E-01 after 1145 steps, step: 0.19558E-01 mylbfgs> Energy and RMS force= -1037.175033 0.1194759827E-01 after 1146 steps, step: 0.17035E-01 mylbfgs> Energy and RMS force= -1037.175205 0.9701910957E-02 after 1147 steps, step: 0.28810E-01 mylbfgs> Energy and RMS force= -1037.175370 0.1173341860E-01 after 1148 steps, step: 0.16462E-01 mylbfgs> Energy and RMS force= -1037.175526 0.2603245883E-01 after 1149 steps, step: 0.29854E-01 mylbfgs> Energy and RMS force= -1037.175764 0.1139073129E-01 after 1150 steps, step: 0.54240E-02 mylbfgs> Energy and RMS force= -1037.175912 0.9740964604E-02 after 1151 steps, step: 0.14600E-01 mylbfgs> Energy and RMS force= -1037.176092 0.1201618534E-01 after 1152 steps, step: 0.56979E-02 mylbfgs> Energy and RMS force= -1037.176347 0.1587416948E-01 after 1153 steps, step: 0.12613E-01 mylbfgs> Energy and RMS force= -1037.176497 0.2935928206E-01 after 1154 steps, step: 0.44470E-01 mylbfgs> Energy and RMS force= -1037.176802 0.1067357267E-01 after 1155 steps, step: 0.25516E-01 mylbfgs> Energy and RMS force= -1037.176942 0.1077807754E-01 after 1156 steps, step: 0.95192E-02 mylbfgs> Energy and RMS force= -1037.177122 0.1230891103E-01 after 1157 steps, step: 0.23551E-01 mylbfgs> Energy and RMS force= -1037.177472 0.1341983438E-01 after 1158 steps, step: 0.22193E-01 energy increase: -1037.17747249333 to -1037.17717469478 decreasing step to 0.55201528E-02 mylbfgs> Energy and RMS force= -1037.177546 0.1199436109E-01 after 1159 steps, step: 0.55202E-02 mylbfgs> Energy and RMS force= -1037.177880 0.1015172999E-01 after 1160 steps, step: 0.35315E-01 mylbfgs> Energy and RMS force= -1037.178123 0.1356970702E-01 after 1161 steps, step: 0.15071E-01 mylbfgs> Energy and RMS force= -1037.178444 0.1658286725E-01 after 1162 steps, step: 0.35818E-01 mylbfgs> Energy and RMS force= -1037.178633 0.1232238050E-01 after 1163 steps, step: 0.10028E-01 mylbfgs> Energy and RMS force= -1037.178751 0.1012477272E-01 after 1164 steps, step: 0.50832E-02 mylbfgs> Energy and RMS force= -1037.178957 0.1115260609E-01 after 1165 steps, step: 0.12396E-01 mylbfgs> Energy and RMS force= -1037.179100 0.1929109865E-01 after 1166 steps, step: 0.24596E-01 mylbfgs> Energy and RMS force= -1037.179269 0.1052952174E-01 after 1167 steps, step: 0.95035E-02 mylbfgs> Energy and RMS force= -1037.179423 0.9491701414E-02 after 1168 steps, step: 0.11993E-01 mylbfgs> Energy and RMS force= -1037.179569 0.1088551733E-01 after 1169 steps, step: 0.11698E-01 mylbfgs> Energy and RMS force= -1037.179847 0.1538560682E-01 after 1170 steps, step: 0.22462E-01 mylbfgs> Energy and RMS force= -1037.179854 0.3299924681E-01 after 1171 steps, step: 0.34959E-01 mylbfgs> Energy and RMS force= -1037.180184 0.9228724193E-02 after 1172 steps, step: 0.63463E-02 mylbfgs> Energy and RMS force= -1037.180279 0.8187872976E-02 after 1173 steps, step: 0.35579E-02 mylbfgs> Energy and RMS force= -1037.180445 0.1160183645E-01 after 1174 steps, step: 0.13668E-01 mylbfgs> Energy and RMS force= -1037.180634 0.2021778784E-01 after 1175 steps, step: 0.21321E-01 mylbfgs> Energy and RMS force= -1037.180875 0.1249589843E-01 after 1176 steps, step: 0.25981E-01 mylbfgs> Energy and RMS force= -1037.181073 0.9629819812E-02 after 1177 steps, step: 0.18904E-01 mylbfgs> Energy and RMS force= -1037.181308 0.1678478654E-01 after 1178 steps, step: 0.22737E-01 mylbfgs> Energy and RMS force= -1037.181489 0.1761211424E-01 after 1179 steps, step: 0.15014E-01 mylbfgs> Energy and RMS force= -1037.181669 0.1286244907E-01 after 1180 steps, step: 0.82544E-02 mylbfgs> Energy and RMS force= -1037.181973 0.1452453997E-01 after 1181 steps, step: 0.18721E-01 mylbfgs> Energy and RMS force= -1037.182124 0.1737824120E-01 after 1182 steps, step: 0.10941E-01 mylbfgs> Energy and RMS force= -1037.182292 0.1542701426E-01 after 1183 steps, step: 0.15424E-01 mylbfgs> Energy and RMS force= -1037.182514 0.3088836139E-01 after 1184 steps, step: 0.48723E-01 mylbfgs> Energy and RMS force= -1037.182770 0.1289591767E-01 after 1185 steps, step: 0.14865E-01 mylbfgs> Energy and RMS force= -1037.182844 0.9484764378E-02 after 1186 steps, step: 0.57419E-02 mylbfgs> Energy and RMS force= -1037.183061 0.7495815049E-02 after 1187 steps, step: 0.41663E-02 mylbfgs> Energy and RMS force= -1037.183217 0.2014742782E-01 after 1188 steps, step: 0.14878E-01 mylbfgs> Energy and RMS force= -1037.183387 0.1163914167E-01 after 1189 steps, step: 0.20553E-01 mylbfgs> Energy and RMS force= -1037.183523 0.9496258130E-02 after 1190 steps, step: 0.13641E-01 mylbfgs> Energy and RMS force= -1037.183710 0.1167367185E-01 after 1191 steps, step: 0.25560E-01 mylbfgs> Energy and RMS force= -1037.183834 0.2073012392E-01 after 1192 steps, step: 0.33239E-01 mylbfgs> Energy and RMS force= -1037.183994 0.1074699503E-01 after 1193 steps, step: 0.70421E-02 mylbfgs> Energy and RMS force= -1037.184142 0.8714567420E-02 after 1194 steps, step: 0.40774E-02 mylbfgs> Energy and RMS force= -1037.184258 0.1015382056E-01 after 1195 steps, step: 0.29851E-02 mylbfgs> Energy and RMS force= -1037.184448 0.1701709090E-01 after 1196 steps, step: 0.17980E-01 mylbfgs> Energy and RMS force= -1037.184592 0.1466978584E-01 after 1197 steps, step: 0.25036E-01 mylbfgs> Energy and RMS force= -1037.184710 0.7998118185E-02 after 1198 steps, step: 0.42552E-02 mylbfgs> Energy and RMS force= -1037.184827 0.9489128928E-02 after 1199 steps, step: 0.12986E-01 mylbfgs> Energy and RMS force= -1037.184960 0.1170170283E-01 after 1200 steps, step: 0.12323E-01 mylbfgs> Energy and RMS force= -1037.185098 0.2616551532E-01 after 1201 steps, step: 0.22029E-01 mylbfgs> Energy and RMS force= -1037.185344 0.9814652171E-02 after 1202 steps, step: 0.27535E-01 mylbfgs> Energy and RMS force= -1037.185455 0.8684804711E-02 after 1203 steps, step: 0.47044E-02 mylbfgs> Energy and RMS force= -1037.185627 0.1112797502E-01 after 1204 steps, step: 0.84645E-02 mylbfgs> Energy and RMS force= -1037.185828 0.1659119211E-01 after 1205 steps, step: 0.20122E-01 mylbfgs> Energy and RMS force= -1037.186046 0.1119403300E-01 after 1206 steps, step: 0.18668E-01 mylbfgs> Energy and RMS force= -1037.186204 0.9564784087E-02 after 1207 steps, step: 0.20354E-01 mylbfgs> Energy and RMS force= -1037.186355 0.1428979815E-01 after 1208 steps, step: 0.20915E-01 mylbfgs> Energy and RMS force= -1037.186473 0.1167238420E-01 after 1209 steps, step: 0.65440E-02 mylbfgs> Energy and RMS force= -1037.186613 0.1084084779E-01 after 1210 steps, step: 0.10167E-01 mylbfgs> Energy and RMS force= -1037.186801 0.1129885175E-01 after 1211 steps, step: 0.10579E-01 mylbfgs> Energy and RMS force= -1037.186896 0.2065576121E-01 after 1212 steps, step: 0.23400E-01 mylbfgs> Energy and RMS force= -1037.187043 0.1123106794E-01 after 1213 steps, step: 0.63739E-02 mylbfgs> Energy and RMS force= -1037.187202 0.1016213357E-01 after 1214 steps, step: 0.86142E-02 mylbfgs> Energy and RMS force= -1037.187345 0.1184433356E-01 after 1215 steps, step: 0.14066E-01 mylbfgs> Energy and RMS force= -1037.187578 0.1450668592E-01 after 1216 steps, step: 0.16664E-01 mylbfgs> Energy and RMS force= -1037.187704 0.2486694198E-01 after 1217 steps, step: 0.41533E-01 mylbfgs> Energy and RMS force= -1037.187953 0.9028434677E-02 after 1218 steps, step: 0.57911E-02 mylbfgs> Energy and RMS force= -1037.188064 0.9345257539E-02 after 1219 steps, step: 0.30427E-02 mylbfgs> Energy and RMS force= -1037.188214 0.1137134902E-01 after 1220 steps, step: 0.11324E-01 mylbfgs> Energy and RMS force= -1037.188362 0.2723799754E-01 after 1221 steps, step: 0.26004E-01 mylbfgs> Energy and RMS force= -1037.188601 0.1108909145E-01 after 1222 steps, step: 0.21748E-01 mylbfgs> Energy and RMS force= -1037.188734 0.8875739843E-02 after 1223 steps, step: 0.16183E-01 mylbfgs> Energy and RMS force= -1037.188881 0.1146505253E-01 after 1224 steps, step: 0.19393E-01 mylbfgs> Energy and RMS force= -1037.189039 0.1946292585E-01 after 1225 steps, step: 0.26435E-01 mylbfgs> Energy and RMS force= -1037.189236 0.1132167999E-01 after 1226 steps, step: 0.16510E-01 mylbfgs> Energy and RMS force= -1037.189407 0.8294797871E-02 after 1227 steps, step: 0.85262E-02 mylbfgs> Energy and RMS force= -1037.189551 0.1092995105E-01 after 1228 steps, step: 0.93126E-02 mylbfgs> Energy and RMS force= -1037.189662 0.1750337107E-01 after 1229 steps, step: 0.18138E-01 mylbfgs> Energy and RMS force= -1037.189795 0.9185486551E-02 after 1230 steps, step: 0.77683E-02 mylbfgs> Energy and RMS force= -1037.189902 0.8025684169E-02 after 1231 steps, step: 0.11718E-01 mylbfgs> Energy and RMS force= -1037.189988 0.9482826538E-02 after 1232 steps, step: 0.10321E-01 mylbfgs> Energy and RMS force= -1037.190105 0.1699395011E-01 after 1233 steps, step: 0.20271E-01 mylbfgs> Energy and RMS force= -1037.190242 0.9240524185E-02 after 1234 steps, step: 0.77651E-02 mylbfgs> Energy and RMS force= -1037.190354 0.8690300321E-02 after 1235 steps, step: 0.46063E-02 mylbfgs> Energy and RMS force= -1037.190478 0.1049472732E-01 after 1236 steps, step: 0.65474E-02 mylbfgs> Energy and RMS force= -1037.190602 0.1914990845E-01 after 1237 steps, step: 0.15014E-01 mylbfgs> Energy and RMS force= -1037.190765 0.9915663226E-02 after 1238 steps, step: 0.94940E-02 mylbfgs> Energy and RMS force= -1037.190896 0.8378409327E-02 after 1239 steps, step: 0.16547E-01 mylbfgs> Energy and RMS force= -1037.191007 0.9936701143E-02 after 1240 steps, step: 0.13755E-01 mylbfgs> Energy and RMS force= -1037.191110 0.1756504560E-01 after 1241 steps, step: 0.21162E-01 mylbfgs> Energy and RMS force= -1037.191241 0.8935264835E-02 after 1242 steps, step: 0.79517E-02 mylbfgs> Energy and RMS force= -1037.191351 0.8283072493E-02 after 1243 steps, step: 0.45002E-02 mylbfgs> Energy and RMS force= -1037.191452 0.9759958364E-02 after 1244 steps, step: 0.60456E-02 mylbfgs> Energy and RMS force= -1037.191555 0.2027317566E-01 after 1245 steps, step: 0.14437E-01 mylbfgs> Energy and RMS force= -1037.191705 0.8929690048E-02 after 1246 steps, step: 0.59179E-02 mylbfgs> Energy and RMS force= -1037.191800 0.7540608301E-02 after 1247 steps, step: 0.12611E-01 mylbfgs> Energy and RMS force= -1037.191900 0.8770139062E-02 after 1248 steps, step: 0.98947E-02 mylbfgs> Energy and RMS force= -1037.192038 0.1169921210E-01 after 1249 steps, step: 0.20471E-01 mylbfgs> Energy and RMS force= -1037.192155 0.1204637972E-01 after 1250 steps, step: 0.23745E-01 mylbfgs> Energy and RMS force= -1037.192259 0.6791375152E-02 after 1251 steps, step: 0.98114E-02 mylbfgs> Energy and RMS force= -1037.192359 0.8239756634E-02 after 1252 steps, step: 0.49110E-02 mylbfgs> Energy and RMS force= -1037.192460 0.1006190449E-01 after 1253 steps, step: 0.48158E-02 mylbfgs> Energy and RMS force= -1037.192565 0.1834132745E-01 after 1254 steps, step: 0.13464E-01 mylbfgs> Energy and RMS force= -1037.192709 0.7591798391E-02 after 1255 steps, step: 0.17897E-01 mylbfgs> Energy and RMS force= -1037.192781 0.7408230156E-02 after 1256 steps, step: 0.40607E-02 mylbfgs> Energy and RMS force= -1037.192879 0.8837809854E-02 after 1257 steps, step: 0.13875E-01 mylbfgs> Energy and RMS force= -1037.192969 0.1947144358E-01 after 1258 steps, step: 0.14691E-01 mylbfgs> Energy and RMS force= -1037.193108 0.8402527589E-02 after 1259 steps, step: 0.37324E-02 mylbfgs> Energy and RMS force= -1037.193191 0.6736566623E-02 after 1260 steps, step: 0.11889E-01 mylbfgs> Energy and RMS force= -1037.193281 0.8501258392E-02 after 1261 steps, step: 0.76712E-02 mylbfgs> Energy and RMS force= -1037.193415 0.1186994074E-01 after 1262 steps, step: 0.23318E-01 mylbfgs> Energy and RMS force= -1037.193551 0.1273915677E-01 after 1263 steps, step: 0.35258E-01 mylbfgs> Energy and RMS force= -1037.193675 0.7507835277E-02 after 1264 steps, step: 0.66756E-02 mylbfgs> Energy and RMS force= -1037.193793 0.8960819272E-02 after 1265 steps, step: 0.12468E-01 mylbfgs> Energy and RMS force= -1037.193901 0.1005848891E-01 after 1266 steps, step: 0.53319E-02 mylbfgs> Energy and RMS force= -1037.194023 0.1745784304E-01 after 1267 steps, step: 0.21431E-01 mylbfgs> Energy and RMS force= -1037.194159 0.8166643371E-02 after 1268 steps, step: 0.20538E-01 mylbfgs> Energy and RMS force= -1037.194224 0.7093464437E-02 after 1269 steps, step: 0.33488E-02 mylbfgs> Energy and RMS force= -1037.194316 0.8039540684E-02 after 1270 steps, step: 0.11517E-01 mylbfgs> Energy and RMS force= -1037.194367 0.1984161072E-01 after 1271 steps, step: 0.26153E-01 mylbfgs> Energy and RMS force= -1037.194485 0.8061145951E-02 after 1272 steps, step: 0.40818E-02 mylbfgs> Energy and RMS force= -1037.194553 0.6011346692E-02 after 1273 steps, step: 0.46677E-02 mylbfgs> Energy and RMS force= -1037.194620 0.7922399934E-02 after 1274 steps, step: 0.64319E-02 mylbfgs> Energy and RMS force= -1037.194735 0.9239430508E-02 after 1275 steps, step: 0.14966E-01 mylbfgs> Energy and RMS force= -1037.194682 0.2774183781E-01 after 1276 steps, step: 0.30399E-01 mylbfgs> Energy and RMS force= -1037.194896 0.6194280874E-02 after 1277 steps, step: 0.75302E-02 mylbfgs> Energy and RMS force= -1037.194932 0.5133289035E-02 after 1278 steps, step: 0.21060E-02 mylbfgs> Energy and RMS force= -1037.195011 0.7267354154E-02 after 1279 steps, step: 0.48181E-02 mylbfgs> Energy and RMS force= -1037.195108 0.9290529248E-02 after 1280 steps, step: 0.12185E-01 mylbfgs> Energy and RMS force= -1037.195178 0.1748333739E-01 after 1281 steps, step: 0.18539E-01 mylbfgs> Energy and RMS force= -1037.195307 0.6989178082E-02 after 1282 steps, step: 0.30933E-02 mylbfgs> Energy and RMS force= -1037.195376 0.7043161726E-02 after 1283 steps, step: 0.66173E-02 mylbfgs> Energy and RMS force= -1037.195460 0.8940754979E-02 after 1284 steps, step: 0.55353E-02 mylbfgs> Energy and RMS force= -1037.195588 0.1408510783E-01 after 1285 steps, step: 0.21732E-01 mylbfgs> Energy and RMS force= -1037.195721 0.8812528333E-02 after 1286 steps, step: 0.18382E-01 mylbfgs> Energy and RMS force= -1037.195815 0.6853135849E-02 after 1287 steps, step: 0.84910E-02 mylbfgs> Energy and RMS force= -1037.195908 0.9420032377E-02 after 1288 steps, step: 0.16990E-01 mylbfgs> Energy and RMS force= -1037.195982 0.9334539967E-02 after 1289 steps, step: 0.71917E-02 mylbfgs> Energy and RMS force= -1037.196084 0.7768253904E-02 after 1290 steps, step: 0.69289E-02 mylbfgs> Energy and RMS force= -1037.196181 0.1150647842E-01 after 1291 steps, step: 0.11359E-01 mylbfgs> Energy and RMS force= -1037.196263 0.8767107121E-02 after 1292 steps, step: 0.78154E-02 mylbfgs> Energy and RMS force= -1037.196332 0.7619698788E-02 after 1293 steps, step: 0.36703E-02 mylbfgs> Energy and RMS force= -1037.196458 0.9014083000E-02 after 1294 steps, step: 0.70316E-02 mylbfgs> Energy and RMS force= -1037.196541 0.1298568652E-01 after 1295 steps, step: 0.10336E-01 mylbfgs> Energy and RMS force= -1037.196626 0.8883616667E-02 after 1296 steps, step: 0.51264E-02 mylbfgs> Energy and RMS force= -1037.196755 0.7442484336E-02 after 1297 steps, step: 0.13272E-01 mylbfgs> Energy and RMS force= -1037.196822 0.9462970948E-02 after 1298 steps, step: 0.91163E-02 mylbfgs> Energy and RMS force= -1037.196920 0.8275741005E-02 after 1299 steps, step: 0.73951E-02 mylbfgs> Energy and RMS force= -1037.197062 0.1209573008E-01 after 1300 steps, step: 0.14520E-01 mylbfgs> Energy and RMS force= -1037.197142 0.1336964736E-01 after 1301 steps, step: 0.17804E-01 mylbfgs> Energy and RMS force= -1037.197227 0.6307324948E-02 after 1302 steps, step: 0.42635E-02 mylbfgs> Energy and RMS force= -1037.197291 0.6181706746E-02 after 1303 steps, step: 0.57655E-02 mylbfgs> Energy and RMS force= -1037.197368 0.7591187301E-02 after 1304 steps, step: 0.10788E-01 mylbfgs> Energy and RMS force= -1037.197450 0.1597187569E-01 after 1305 steps, step: 0.24642E-01 mylbfgs> Energy and RMS force= -1037.197562 0.7027721534E-02 after 1306 steps, step: 0.14044E-01 mylbfgs> Energy and RMS force= -1037.197627 0.5807690744E-02 after 1307 steps, step: 0.41474E-02 mylbfgs> Energy and RMS force= -1037.197712 0.7945250495E-02 after 1308 steps, step: 0.75216E-02 mylbfgs> Energy and RMS force= -1037.197782 0.1367047655E-01 after 1309 steps, step: 0.88961E-02 mylbfgs> Energy and RMS force= -1037.197870 0.7406669530E-02 after 1310 steps, step: 0.30646E-02 mylbfgs> Energy and RMS force= -1037.197950 0.5645710878E-02 after 1311 steps, step: 0.81180E-02 mylbfgs> Energy and RMS force= -1037.198004 0.6848561155E-02 after 1312 steps, step: 0.36765E-02 mylbfgs> Energy and RMS force= -1037.198071 0.1167610420E-01 after 1313 steps, step: 0.10998E-01 mylbfgs> Energy and RMS force= -1037.198147 0.6490410661E-02 after 1314 steps, step: 0.85578E-02 mylbfgs> Energy and RMS force= -1037.198203 0.5910463345E-02 after 1315 steps, step: 0.42628E-02 mylbfgs> Energy and RMS force= -1037.198267 0.7376256629E-02 after 1316 steps, step: 0.65343E-02 mylbfgs> Energy and RMS force= -1037.198329 0.1198747626E-01 after 1317 steps, step: 0.91461E-02 mylbfgs> Energy and RMS force= -1037.198402 0.6678657325E-02 after 1318 steps, step: 0.56986E-02 mylbfgs> Energy and RMS force= -1037.198477 0.6083961621E-02 after 1319 steps, step: 0.12775E-01 mylbfgs> Energy and RMS force= -1037.198535 0.7044406313E-02 after 1320 steps, step: 0.43058E-02 mylbfgs> Energy and RMS force= -1037.198603 0.1553458755E-01 after 1321 steps, step: 0.18520E-01 mylbfgs> Energy and RMS force= -1037.198702 0.6680181215E-02 after 1322 steps, step: 0.12144E-01 mylbfgs> Energy and RMS force= -1037.198755 0.5781831786E-02 after 1323 steps, step: 0.78699E-02 mylbfgs> Energy and RMS force= -1037.198827 0.7015991939E-02 after 1324 steps, step: 0.11067E-01 mylbfgs> Energy and RMS force= -1037.198907 0.1122555426E-01 after 1325 steps, step: 0.75981E-02 mylbfgs> Energy and RMS force= -1037.198998 0.6738882612E-02 after 1326 steps, step: 0.10224E-01 mylbfgs> Energy and RMS force= -1037.199072 0.5778011207E-02 after 1327 steps, step: 0.20350E-01 mylbfgs> Energy and RMS force= -1037.199151 0.8480913641E-02 after 1328 steps, step: 0.13678E-01 mylbfgs> Energy and RMS force= -1037.199226 0.8961637839E-02 after 1329 steps, step: 0.11483E-01 mylbfgs> Energy and RMS force= -1037.199306 0.6651378200E-02 after 1330 steps, step: 0.13090E-01 mylbfgs> Energy and RMS force= -1037.199404 0.7775747218E-02 after 1331 steps, step: 0.96305E-02 mylbfgs> Energy and RMS force= -1037.199475 0.8659392443E-02 after 1332 steps, step: 0.50767E-02 mylbfgs> Energy and RMS force= -1037.199557 0.7685576076E-02 after 1333 steps, step: 0.71200E-02 mylbfgs> Energy and RMS force= -1037.199666 0.1164253980E-01 after 1334 steps, step: 0.14066E-01 mylbfgs> Energy and RMS force= -1037.199754 0.8069204921E-02 after 1335 steps, step: 0.46534E-02 mylbfgs> Energy and RMS force= -1037.199814 0.6823289935E-02 after 1336 steps, step: 0.94309E-02 mylbfgs> Energy and RMS force= -1037.199919 0.7248321949E-02 after 1337 steps, step: 0.20202E-01 mylbfgs> Energy and RMS force= -1037.199956 0.1329736766E-01 after 1338 steps, step: 0.14784E-01 mylbfgs> Energy and RMS force= -1037.200021 0.6463484543E-02 after 1339 steps, step: 0.27680E-02 mylbfgs> Energy and RMS force= -1037.200081 0.4806267056E-02 after 1340 steps, step: 0.62371E-02 mylbfgs> Energy and RMS force= -1037.200134 0.5922393271E-02 after 1341 steps, step: 0.72258E-02 mylbfgs> Energy and RMS force= -1037.200226 0.7181653248E-02 after 1342 steps, step: 0.15884E-01 mylbfgs> Energy and RMS force= -1037.200207 0.2047840243E-01 after 1343 steps, step: 0.22606E-01 mylbfgs> Energy and RMS force= -1037.200361 0.5072892928E-02 after 1344 steps, step: 0.49024E-02 mylbfgs> Energy and RMS force= -1037.200395 0.4463910993E-02 after 1345 steps, step: 0.23737E-02 mylbfgs> Energy and RMS force= -1037.200466 0.6138586989E-02 after 1346 steps, step: 0.57764E-02 mylbfgs> Energy and RMS force= -1037.200517 0.1314185719E-01 after 1347 steps, step: 0.87071E-02 mylbfgs> Energy and RMS force= -1037.200595 0.6168566815E-02 after 1348 steps, step: 0.54134E-02 mylbfgs> Energy and RMS force= -1037.200653 0.4840204102E-02 after 1349 steps, step: 0.69366E-02 mylbfgs> Energy and RMS force= -1037.200706 0.5904425897E-02 after 1350 steps, step: 0.60541E-02 mylbfgs> Energy and RMS force= -1037.200777 0.1029898711E-01 after 1351 steps, step: 0.74558E-02 mylbfgs> Energy and RMS force= -1037.200858 0.6340138221E-02 after 1352 steps, step: 0.68286E-02 mylbfgs> Energy and RMS force= -1037.200918 0.5029174781E-02 after 1353 steps, step: 0.60658E-02 mylbfgs> Energy and RMS force= -1037.200997 0.8702766891E-02 after 1354 steps, step: 0.10507E-01 mylbfgs> Energy and RMS force= -1037.201056 0.8582220968E-02 after 1355 steps, step: 0.58471E-02 mylbfgs> Energy and RMS force= -1037.201112 0.6470398437E-02 after 1356 steps, step: 0.43732E-02 mylbfgs> Energy and RMS force= -1037.201218 0.7188409317E-02 after 1357 steps, step: 0.16051E-01 mylbfgs> Energy and RMS force= -1037.201264 0.9372838106E-02 after 1358 steps, step: 0.12299E-01 mylbfgs> Energy and RMS force= -1037.201314 0.6973369943E-02 after 1359 steps, step: 0.44158E-02 mylbfgs> Energy and RMS force= -1037.201425 0.6045020751E-02 after 1360 steps, step: 0.20310E-01 mylbfgs> Energy and RMS force= -1037.201473 0.7543974444E-02 after 1361 steps, step: 0.83906E-02 mylbfgs> Energy and RMS force= -1037.201540 0.7004676445E-02 after 1362 steps, step: 0.93140E-02 mylbfgs> Energy and RMS force= -1037.201606 0.1673135653E-01 after 1363 steps, step: 0.25367E-01 mylbfgs> Energy and RMS force= -1037.201715 0.5683248225E-02 after 1364 steps, step: 0.67384E-02 mylbfgs> Energy and RMS force= -1037.201755 0.4945878461E-02 after 1365 steps, step: 0.18330E-02 mylbfgs> Energy and RMS force= -1037.201839 0.6375265958E-02 after 1366 steps, step: 0.61783E-02 mylbfgs> Energy and RMS force= -1037.201822 0.1936263061E-01 after 1367 steps, step: 0.12473E-01 mylbfgs> Energy and RMS force= -1037.201930 0.6037672291E-02 after 1368 steps, step: 0.22337E-02 mylbfgs> Energy and RMS force= -1037.201965 0.4138896959E-02 after 1369 steps, step: 0.19674E-02 mylbfgs> Energy and RMS force= -1037.202026 0.5763508566E-02 after 1370 steps, step: 0.53744E-02 mylbfgs> Energy and RMS force= -1037.202092 0.6354853648E-02 after 1371 steps, step: 0.54637E-02 mylbfgs> Energy and RMS force= -1037.202090 0.2269041272E-01 after 1372 steps, step: 0.14939E-01 mylbfgs> Energy and RMS force= -1037.202252 0.5955222050E-02 after 1373 steps, step: 0.67606E-02 mylbfgs> Energy and RMS force= -1037.202297 0.4318157592E-02 after 1374 steps, step: 0.19023E-02 mylbfgs> Energy and RMS force= -1037.202366 0.5746569968E-02 after 1375 steps, step: 0.11122E-01 mylbfgs> Energy and RMS force= -1037.202443 0.7905386022E-02 after 1376 steps, step: 0.78758E-02 mylbfgs> Energy and RMS force= -1037.202517 0.8641230441E-02 after 1377 steps, step: 0.24664E-01 mylbfgs> Energy and RMS force= -1037.202577 0.4808183367E-02 after 1378 steps, step: 0.81719E-02 mylbfgs> Energy and RMS force= -1037.202617 0.5137276675E-02 after 1379 steps, step: 0.31038E-02 mylbfgs> Energy and RMS force= -1037.202666 0.6120960795E-02 after 1380 steps, step: 0.11266E-01 mylbfgs> Energy and RMS force= -1037.202719 0.1002761971E-01 after 1381 steps, step: 0.28415E-01 mylbfgs> Energy and RMS force= -1037.202778 0.5122239009E-02 after 1382 steps, step: 0.64797E-02 mylbfgs> Energy and RMS force= -1037.202821 0.5264381383E-02 after 1383 steps, step: 0.69923E-02 mylbfgs> Energy and RMS force= -1037.202879 0.6384466317E-02 after 1384 steps, step: 0.66348E-02 mylbfgs> Energy and RMS force= -1037.202902 0.1700599335E-01 after 1385 steps, step: 0.10583E-01 mylbfgs> Energy and RMS force= -1037.203002 0.5885010717E-02 after 1386 steps, step: 0.94254E-02 mylbfgs> Energy and RMS force= -1037.203045 0.4601726535E-02 after 1387 steps, step: 0.46364E-02 mylbfgs> Energy and RMS force= -1037.203101 0.6039032944E-02 after 1388 steps, step: 0.50803E-02 mylbfgs> Energy and RMS force= -1037.203184 0.7066061085E-02 after 1389 steps, step: 0.84290E-02 mylbfgs> Energy and RMS force= -1037.203175 0.1968067906E-01 after 1390 steps, step: 0.27055E-01 mylbfgs> Energy and RMS force= -1037.203312 0.5043753456E-02 after 1391 steps, step: 0.45133E-02 mylbfgs> Energy and RMS force= -1037.203342 0.4128430319E-02 after 1392 steps, step: 0.41564E-02 mylbfgs> Energy and RMS force= -1037.203401 0.6098813002E-02 after 1393 steps, step: 0.14207E-01 mylbfgs> Energy and RMS force= -1037.203462 0.9337330678E-02 after 1394 steps, step: 0.79525E-02 mylbfgs> Energy and RMS force= -1037.203526 0.5859153637E-02 after 1395 steps, step: 0.10775E-01 mylbfgs> Energy and RMS force= -1037.203582 0.4765883696E-02 after 1396 steps, step: 0.14082E-01 mylbfgs> Energy and RMS force= -1037.203628 0.6345818816E-02 after 1397 steps, step: 0.49919E-02 mylbfgs> Energy and RMS force= -1037.203682 0.6499242454E-02 after 1398 steps, step: 0.44918E-02 mylbfgs> Energy and RMS force= -1037.203743 0.6452968194E-02 after 1399 steps, step: 0.67139E-02 mylbfgs> Energy and RMS force= -1037.203796 0.5832853510E-02 after 1400 steps, step: 0.75428E-02 mylbfgs> Energy and RMS force= -1037.203842 0.5539052981E-02 after 1401 steps, step: 0.46653E-02 mylbfgs> Energy and RMS force= -1037.203901 0.6052998471E-02 after 1402 steps, step: 0.12077E-01 mylbfgs> Energy and RMS force= -1037.203950 0.9319848684E-02 after 1403 steps, step: 0.19694E-01 mylbfgs> Energy and RMS force= -1037.204005 0.5123609751E-02 after 1404 steps, step: 0.44030E-02 mylbfgs> Energy and RMS force= -1037.204056 0.5175262818E-02 after 1405 steps, step: 0.54475E-02 mylbfgs> Energy and RMS force= -1037.204107 0.6115763618E-02 after 1406 steps, step: 0.46597E-02 mylbfgs> Energy and RMS force= -1037.204141 0.1342054499E-01 after 1407 steps, step: 0.96064E-02 mylbfgs> Energy and RMS force= -1037.204215 0.4846248135E-02 after 1408 steps, step: 0.40538E-02 mylbfgs> Energy and RMS force= -1037.204248 0.4333527524E-02 after 1409 steps, step: 0.43850E-02 mylbfgs> Energy and RMS force= -1037.204294 0.5449490257E-02 after 1410 steps, step: 0.65390E-02 mylbfgs> Energy and RMS force= -1037.204358 0.7289982300E-02 after 1411 steps, step: 0.87209E-02 mylbfgs> Energy and RMS force= -1037.204406 0.8833100288E-02 after 1412 steps, step: 0.12137E-01 mylbfgs> Energy and RMS force= -1037.204458 0.4192066425E-02 after 1413 steps, step: 0.33443E-02 mylbfgs> Energy and RMS force= -1037.204495 0.4915540827E-02 after 1414 steps, step: 0.28034E-02 mylbfgs> Energy and RMS force= -1037.204539 0.5921387411E-02 after 1415 steps, step: 0.48599E-02 mylbfgs> Energy and RMS force= -1037.204562 0.1478912108E-01 after 1416 steps, step: 0.18285E-01 mylbfgs> Energy and RMS force= -1037.204643 0.4754133223E-02 after 1417 steps, step: 0.38506E-02 mylbfgs> Energy and RMS force= -1037.204672 0.3721783934E-02 after 1418 steps, step: 0.51363E-02 mylbfgs> Energy and RMS force= -1037.204708 0.4808699984E-02 after 1419 steps, step: 0.62340E-02 mylbfgs> Energy and RMS force= -1037.204755 0.6491100857E-02 after 1420 steps, step: 0.11218E-01 mylbfgs> Energy and RMS force= -1037.204798 0.6784002904E-02 after 1421 steps, step: 0.13449E-01 mylbfgs> Energy and RMS force= -1037.204836 0.3849790883E-02 after 1422 steps, step: 0.26439E-02 mylbfgs> Energy and RMS force= -1037.204870 0.4777862185E-02 after 1423 steps, step: 0.23309E-02 mylbfgs> Energy and RMS force= -1037.204907 0.5862018249E-02 after 1424 steps, step: 0.31573E-02 mylbfgs> Energy and RMS force= -1037.204952 0.1084705241E-01 after 1425 steps, step: 0.12900E-01 mylbfgs> Energy and RMS force= -1037.205012 0.4604538508E-02 after 1426 steps, step: 0.75262E-02 mylbfgs> Energy and RMS force= -1037.205046 0.4381836092E-02 after 1427 steps, step: 0.41404E-02 mylbfgs> Energy and RMS force= -1037.205087 0.5437199670E-02 after 1428 steps, step: 0.69045E-02 mylbfgs> Energy and RMS force= -1037.205132 0.1038358775E-01 after 1429 steps, step: 0.11885E-01 mylbfgs> Energy and RMS force= -1037.205191 0.5327631502E-02 after 1430 steps, step: 0.49308E-02 mylbfgs> Energy and RMS force= -1037.205236 0.4361333327E-02 after 1431 steps, step: 0.36999E-02 mylbfgs> Energy and RMS force= -1037.205282 0.5782957736E-02 after 1432 steps, step: 0.37913E-02 mylbfgs> Energy and RMS force= -1037.205334 0.9599640771E-02 after 1433 steps, step: 0.79683E-02 mylbfgs> Energy and RMS force= -1037.205399 0.6073630790E-02 after 1434 steps, step: 0.71700E-02 mylbfgs> Energy and RMS force= -1037.205466 0.5161228744E-02 after 1435 steps, step: 0.58071E-02 mylbfgs> Energy and RMS force= -1037.205528 0.7339110642E-02 after 1436 steps, step: 0.95049E-02 mylbfgs> Energy and RMS force= -1037.205599 0.8224525793E-02 after 1437 steps, step: 0.93806E-02 mylbfgs> Energy and RMS force= -1037.205673 0.6528716288E-02 after 1438 steps, step: 0.68195E-02 mylbfgs> Energy and RMS force= -1037.205748 0.6908916843E-02 after 1439 steps, step: 0.96767E-02 mylbfgs> Energy and RMS force= -1037.205803 0.6468504567E-02 after 1440 steps, step: 0.65698E-02 mylbfgs> Energy and RMS force= -1037.205866 0.6630125102E-02 after 1441 steps, step: 0.52745E-02 mylbfgs> Energy and RMS force= -1037.205945 0.1152300629E-01 after 1442 steps, step: 0.14199E-01 mylbfgs> Energy and RMS force= -1037.206022 0.6236833443E-02 after 1443 steps, step: 0.10233E-01 mylbfgs> Energy and RMS force= -1037.206070 0.5606784566E-02 after 1444 steps, step: 0.59713E-02 mylbfgs> Energy and RMS force= -1037.206149 0.6617823756E-02 after 1445 steps, step: 0.94819E-02 mylbfgs> Energy and RMS force= -1037.206189 0.1357030714E-01 after 1446 steps, step: 0.12095E-01 mylbfgs> Energy and RMS force= -1037.206261 0.6118613638E-02 after 1447 steps, step: 0.20672E-02 mylbfgs> Energy and RMS force= -1037.206312 0.4654464225E-02 after 1448 steps, step: 0.56523E-02 mylbfgs> Energy and RMS force= -1037.206354 0.5904280203E-02 after 1449 steps, step: 0.46915E-02 mylbfgs> Energy and RMS force= -1037.206436 0.7071759476E-02 after 1450 steps, step: 0.13529E-01 mylbfgs> Energy and RMS force= -1037.206382 0.2264584092E-01 after 1451 steps, step: 0.21623E-01 mylbfgs> Energy and RMS force= -1037.206552 0.5140762610E-02 after 1452 steps, step: 0.81776E-02 mylbfgs> Energy and RMS force= -1037.206581 0.4100233970E-02 after 1453 steps, step: 0.43083E-02 mylbfgs> Energy and RMS force= -1037.206643 0.6019993459E-02 after 1454 steps, step: 0.57846E-02 mylbfgs> Energy and RMS force= -1037.206714 0.8052674842E-02 after 1455 steps, step: 0.18887E-01 mylbfgs> Energy and RMS force= -1037.206800 0.9854529813E-02 after 1456 steps, step: 0.18965E-01 mylbfgs> Energy and RMS force= -1037.206883 0.6129108141E-02 after 1457 steps, step: 0.84557E-02 mylbfgs> Energy and RMS force= -1037.206952 0.6617353889E-02 after 1458 steps, step: 0.19435E-01 mylbfgs> Energy and RMS force= -1037.207029 0.7917487192E-02 after 1459 steps, step: 0.93767E-02 mylbfgs> Energy and RMS force= -1037.207116 0.1233486616E-01 after 1460 steps, step: 0.16924E-01 mylbfgs> Energy and RMS force= -1037.207214 0.6350275446E-02 after 1461 steps, step: 0.16640E-01 mylbfgs> Energy and RMS force= -1037.207288 0.6561821165E-02 after 1462 steps, step: 0.63260E-02 mylbfgs> Energy and RMS force= -1037.207368 0.7782006085E-02 after 1463 steps, step: 0.75927E-02 mylbfgs> Energy and RMS force= -1037.207441 0.1639791332E-01 after 1464 steps, step: 0.21206E-01 mylbfgs> Energy and RMS force= -1037.207558 0.6605290711E-02 after 1465 steps, step: 0.63782E-02 mylbfgs> Energy and RMS force= -1037.207621 0.5564752459E-02 after 1466 steps, step: 0.42029E-02 mylbfgs> Energy and RMS force= -1037.207688 0.6934903032E-02 after 1467 steps, step: 0.78636E-02 mylbfgs> Energy and RMS force= -1037.207784 0.1028424088E-01 after 1468 steps, step: 0.15269E-01 mylbfgs> Energy and RMS force= -1037.207884 0.8385463446E-02 after 1469 steps, step: 0.15671E-01 mylbfgs> Energy and RMS force= -1037.207960 0.5696115355E-02 after 1470 steps, step: 0.90724E-02 mylbfgs> Energy and RMS force= -1037.208048 0.7305813304E-02 after 1471 steps, step: 0.95201E-02 mylbfgs> Energy and RMS force= -1037.208123 0.9600742789E-02 after 1472 steps, step: 0.10627E-01 mylbfgs> Energy and RMS force= -1037.208236 0.7678444266E-02 after 1473 steps, step: 0.16110E-01 mylbfgs> Energy and RMS force= -1037.208345 0.1173172335E-01 after 1474 steps, step: 0.32060E-01 mylbfgs> Energy and RMS force= -1037.208448 0.7506151224E-02 after 1475 steps, step: 0.67195E-02 mylbfgs> Energy and RMS force= -1037.208531 0.7357171039E-02 after 1476 steps, step: 0.10411E-01 mylbfgs> Energy and RMS force= -1037.208653 0.1108335714E-01 after 1477 steps, step: 0.24075E-01 mylbfgs> Energy and RMS force= -1037.208744 0.1109405309E-01 after 1478 steps, step: 0.20641E-01 mylbfgs> Energy and RMS force= -1037.208821 0.6954422999E-02 after 1479 steps, step: 0.91756E-02 mylbfgs> Energy and RMS force= -1037.208924 0.6748799861E-02 after 1480 steps, step: 0.12851E-01 mylbfgs> Energy and RMS force= -1037.209003 0.8285631081E-02 after 1481 steps, step: 0.16432E-01 mylbfgs> Energy and RMS force= -1037.209114 0.1080953031E-01 after 1482 steps, step: 0.28757E-01 mylbfgs> Energy and RMS force= -1037.209204 0.7716198727E-02 after 1483 steps, step: 0.56837E-02 mylbfgs> Energy and RMS force= -1037.209270 0.6841349980E-02 after 1484 steps, step: 0.51286E-02 mylbfgs> Energy and RMS force= -1037.209364 0.7369670723E-02 after 1485 steps, step: 0.70913E-02 mylbfgs> Energy and RMS force= -1037.209427 0.1260604503E-01 after 1486 steps, step: 0.17601E-01 mylbfgs> Energy and RMS force= -1037.209508 0.6271716435E-02 after 1487 steps, step: 0.65582E-02 mylbfgs> Energy and RMS force= -1037.209572 0.5566634691E-02 after 1488 steps, step: 0.79662E-02 mylbfgs> Energy and RMS force= -1037.209629 0.6486695889E-02 after 1489 steps, step: 0.10029E-01 mylbfgs> Energy and RMS force= -1037.209714 0.1170964171E-01 after 1490 steps, step: 0.17954E-01 mylbfgs> Energy and RMS force= -1037.209806 0.6462275777E-02 after 1491 steps, step: 0.15941E-01 mylbfgs> Energy and RMS force= -1037.209867 0.5319225823E-02 after 1492 steps, step: 0.43309E-02 mylbfgs> Energy and RMS force= -1037.209945 0.7527382704E-02 after 1493 steps, step: 0.71607E-02 mylbfgs> Energy and RMS force= -1037.210001 0.1068946967E-01 after 1494 steps, step: 0.95651E-02 mylbfgs> Energy and RMS force= -1037.210066 0.6358152752E-02 after 1495 steps, step: 0.43379E-02 mylbfgs> Energy and RMS force= -1037.210144 0.5429480423E-02 after 1496 steps, step: 0.12591E-01 mylbfgs> Energy and RMS force= -1037.210189 0.6132192307E-02 after 1497 steps, step: 0.58248E-02 mylbfgs> Energy and RMS force= -1037.210257 0.9716010004E-02 after 1498 steps, step: 0.18395E-01 mylbfgs> Energy and RMS force= -1037.210322 0.5869777202E-02 after 1499 steps, step: 0.63091E-02 mylbfgs> Energy and RMS force= -1037.210360 0.5125379610E-02 after 1500 steps, step: 0.25160E-02 mylbfgs> Energy and RMS force= -1037.210419 0.5883607341E-02 after 1501 steps, step: 0.26227E-02 mylbfgs> Energy and RMS force= -1037.210461 0.1072833474E-01 after 1502 steps, step: 0.89301E-02 mylbfgs> Energy and RMS force= -1037.210515 0.5617064273E-02 after 1503 steps, step: 0.67002E-02 mylbfgs> Energy and RMS force= -1037.210566 0.4806527204E-02 after 1504 steps, step: 0.86605E-02 mylbfgs> Energy and RMS force= -1037.210607 0.5738270024E-02 after 1505 steps, step: 0.12894E-01 mylbfgs> Energy and RMS force= -1037.210683 0.1072085583E-01 after 1506 steps, step: 0.13442E-01 mylbfgs> Energy and RMS force= -1037.210763 0.6650618136E-02 after 1507 steps, step: 0.22170E-01 mylbfgs> Energy and RMS force= -1037.210816 0.5073910454E-02 after 1508 steps, step: 0.11087E-01 mylbfgs> Energy and RMS force= -1037.210898 0.7632636368E-02 after 1509 steps, step: 0.11227E-01 mylbfgs> Energy and RMS force= -1037.210966 0.9951540554E-02 after 1510 steps, step: 0.26151E-01 mylbfgs> Energy and RMS force= -1037.211053 0.7428542432E-02 after 1511 steps, step: 0.23623E-01 mylbfgs> Energy and RMS force= -1037.211178 0.8710945360E-02 after 1512 steps, step: 0.18247E-01 mylbfgs> Energy and RMS force= -1037.211250 0.1107424211E-01 after 1513 steps, step: 0.21079E-01 mylbfgs> Energy and RMS force= -1037.211330 0.8553951889E-02 after 1514 steps, step: 0.11729E-01 mylbfgs> Energy and RMS force= -1037.211498 0.6772629112E-02 after 1515 steps, step: 0.12393E-01 mylbfgs> Energy and RMS force= -1037.211581 0.1017072721E-01 after 1516 steps, step: 0.26050E-01 mylbfgs> Energy and RMS force= -1037.211695 0.8232714809E-02 after 1517 steps, step: 0.17663E-01 mylbfgs> Energy and RMS force= -1037.211841 0.1436230316E-01 after 1518 steps, step: 0.32242E-01 mylbfgs> Energy and RMS force= -1037.211955 0.9055663660E-02 after 1519 steps, step: 0.10049E-01 mylbfgs> Energy and RMS force= -1037.212020 0.6836072418E-02 after 1520 steps, step: 0.26988E-02 mylbfgs> Energy and RMS force= -1037.212160 0.6716995750E-02 after 1521 steps, step: 0.98008E-02 mylbfgs> Energy and RMS force= -1037.212214 0.1454831128E-01 after 1522 steps, step: 0.17980E-01 mylbfgs> Energy and RMS force= -1037.212299 0.7564778999E-02 after 1523 steps, step: 0.89814E-02 mylbfgs> Energy and RMS force= -1037.212390 0.5962315501E-02 after 1524 steps, step: 0.13240E-01 mylbfgs> Energy and RMS force= -1037.212462 0.7275252920E-02 after 1525 steps, step: 0.16343E-01 mylbfgs> Energy and RMS force= -1037.212606 0.1041897344E-01 after 1526 steps, step: 0.21723E-01 mylbfgs> Energy and RMS force= -1037.212664 0.1793485529E-01 after 1527 steps, step: 0.61535E-01 mylbfgs> Energy and RMS force= -1037.212819 0.6309757899E-02 after 1528 steps, step: 0.20660E-01 mylbfgs> Energy and RMS force= -1037.212885 0.5821740404E-02 after 1529 steps, step: 0.50892E-02 mylbfgs> Energy and RMS force= -1037.212977 0.8049103734E-02 after 1530 steps, step: 0.11951E-01 mylbfgs> Energy and RMS force= -1037.213063 0.1649835876E-01 after 1531 steps, step: 0.24368E-01 mylbfgs> Energy and RMS force= -1037.213188 0.7282470434E-02 after 1532 steps, step: 0.26969E-01 mylbfgs> Energy and RMS force= -1037.213265 0.5784683121E-02 after 1533 steps, step: 0.17790E-01 mylbfgs> Energy and RMS force= -1037.213341 0.6923522001E-02 after 1534 steps, step: 0.19490E-01 mylbfgs> Energy and RMS force= -1037.213453 0.9894721234E-02 after 1535 steps, step: 0.20120E-01 mylbfgs> Energy and RMS force= -1037.213554 0.1070675287E-01 after 1536 steps, step: 0.28985E-01 mylbfgs> Energy and RMS force= -1037.213647 0.6155622016E-02 after 1537 steps, step: 0.42219E-02 mylbfgs> Energy and RMS force= -1037.213729 0.7014093349E-02 after 1538 steps, step: 0.12414E-01 mylbfgs> Energy and RMS force= -1037.213814 0.8476863883E-02 after 1539 steps, step: 0.10780E-01 mylbfgs> Energy and RMS force= -1037.213904 0.1420020128E-01 after 1540 steps, step: 0.21665E-01 mylbfgs> Energy and RMS force= -1037.214015 0.6419062226E-02 after 1541 steps, step: 0.15233E-01 mylbfgs> Energy and RMS force= -1037.214074 0.6261934147E-02 after 1542 steps, step: 0.12292E-01 mylbfgs> Energy and RMS force= -1037.214168 0.7979586015E-02 after 1543 steps, step: 0.14512E-01 mylbfgs> Energy and RMS force= -1037.214265 0.1669675863E-01 after 1544 steps, step: 0.25545E-01 mylbfgs> Energy and RMS force= -1037.214399 0.8201478766E-02 after 1545 steps, step: 0.83958E-02 mylbfgs> Energy and RMS force= -1037.214499 0.6364389561E-02 after 1546 steps, step: 0.75108E-02 mylbfgs> Energy and RMS force= -1037.214588 0.7885598673E-02 after 1547 steps, step: 0.10183E-01 mylbfgs> Energy and RMS force= -1037.214692 0.1409581179E-01 after 1548 steps, step: 0.37601E-01 mylbfgs> Energy and RMS force= -1037.214813 0.7373074947E-02 after 1549 steps, step: 0.13250E-01 mylbfgs> Energy and RMS force= -1037.214897 0.5844224966E-02 after 1550 steps, step: 0.19688E-01 mylbfgs> Energy and RMS force= -1037.214978 0.7906913058E-02 after 1551 steps, step: 0.11635E-01 mylbfgs> Energy and RMS force= -1037.215060 0.1038186538E-01 after 1552 steps, step: 0.28874E-01 mylbfgs> Energy and RMS force= -1037.215148 0.6910924081E-02 after 1553 steps, step: 0.13153E-01 mylbfgs> Energy and RMS force= -1037.215241 0.6268083931E-02 after 1554 steps, step: 0.57354E-02 mylbfgs> Energy and RMS force= -1037.215306 0.8198726140E-02 after 1555 steps, step: 0.20924E-01 mylbfgs> Energy and RMS force= -1037.215389 0.7142871049E-02 after 1556 steps, step: 0.17065E-01 mylbfgs> Energy and RMS force= -1037.215472 0.1032410041E-01 after 1557 steps, step: 0.21760E-01 mylbfgs> Energy and RMS force= -1037.215545 0.6151270437E-02 after 1558 steps, step: 0.15451E-01 mylbfgs> Energy and RMS force= -1037.215598 0.6333168879E-02 after 1559 steps, step: 0.87928E-02 mylbfgs> Energy and RMS force= -1037.215699 0.8300277504E-02 after 1560 steps, step: 0.11606E-01 mylbfgs> Energy and RMS force= -1037.215742 0.1685232789E-01 after 1561 steps, step: 0.41661E-01 mylbfgs> Energy and RMS force= -1037.215855 0.6901012761E-02 after 1562 steps, step: 0.81896E-02 mylbfgs> Energy and RMS force= -1037.215927 0.5877142406E-02 after 1563 steps, step: 0.63377E-02 mylbfgs> Energy and RMS force= -1037.216013 0.8034286065E-02 after 1564 steps, step: 0.17210E-01 mylbfgs> Energy and RMS force= -1037.216151 0.1019610006E-01 after 1565 steps, step: 0.42090E-01 mylbfgs> Energy and RMS force= -1037.216237 0.1763945336E-01 after 1566 steps, step: 0.62238E-01 mylbfgs> Energy and RMS force= -1037.216391 0.7035568030E-02 after 1567 steps, step: 0.34460E-02 mylbfgs> Energy and RMS force= -1037.216474 0.6839160058E-02 after 1568 steps, step: 0.18884E-01 mylbfgs> Energy and RMS force= -1037.216569 0.9929391115E-02 after 1569 steps, step: 0.55901E-02 mylbfgs> Energy and RMS force= -1037.216692 0.1204341902E-01 after 1570 steps, step: 0.84630E-01 mylbfgs> Energy and RMS force= -1037.216832 0.1098893653E-01 after 1571 steps, step: 0.14097E-01 mylbfgs> Energy and RMS force= -1037.216954 0.7220053024E-02 after 1572 steps, step: 0.96632E-02 mylbfgs> Energy and RMS force= -1037.217062 0.8111690642E-02 after 1573 steps, step: 0.35372E-01 mylbfgs> Energy and RMS force= -1037.217181 0.1260954169E-01 after 1574 steps, step: 0.45916E-01 mylbfgs> Energy and RMS force= -1037.217309 0.8430426706E-02 after 1575 steps, step: 0.32512E-01 mylbfgs> Energy and RMS force= -1037.217411 0.6893704196E-02 after 1576 steps, step: 0.14844E-01 mylbfgs> Energy and RMS force= -1037.217512 0.8413403804E-02 after 1577 steps, step: 0.19281E-01 mylbfgs> Energy and RMS force= -1037.217613 0.1034575307E-01 after 1578 steps, step: 0.16309E-01 mylbfgs> Energy and RMS force= -1037.217718 0.7336432946E-02 after 1579 steps, step: 0.27362E-01 mylbfgs> Energy and RMS force= -1037.217817 0.6905140210E-02 after 1580 steps, step: 0.22105E-01 mylbfgs> Energy and RMS force= -1037.217898 0.8445114992E-02 after 1581 steps, step: 0.25828E-01 mylbfgs> Energy and RMS force= -1037.218004 0.8106389439E-02 after 1582 steps, step: 0.20250E-01 mylbfgs> Energy and RMS force= -1037.218108 0.9654886931E-02 after 1583 steps, step: 0.31726E-01 mylbfgs> Energy and RMS force= -1037.218200 0.7377139496E-02 after 1584 steps, step: 0.97334E-02 mylbfgs> Energy and RMS force= -1037.218281 0.7230609422E-02 after 1585 steps, step: 0.94928E-02 mylbfgs> Energy and RMS force= -1037.218385 0.9130243374E-02 after 1586 steps, step: 0.18927E-01 mylbfgs> Energy and RMS force= -1037.218471 0.1084801684E-01 after 1587 steps, step: 0.41219E-01 mylbfgs> Energy and RMS force= -1037.218554 0.6679710028E-02 after 1588 steps, step: 0.17402E-01 mylbfgs> Energy and RMS force= -1037.218647 0.6844704651E-02 after 1589 steps, step: 0.25884E-01 mylbfgs> Energy and RMS force= -1037.218737 0.8064110192E-02 after 1590 steps, step: 0.38401E-01 mylbfgs> Energy and RMS force= -1037.218837 0.1555151698E-01 after 1591 steps, step: 0.57135E-01 mylbfgs> Energy and RMS force= -1037.218977 0.7579593820E-02 after 1592 steps, step: 0.17871E-01 mylbfgs> Energy and RMS force= -1037.219065 0.7366446835E-02 after 1593 steps, step: 0.22469E-01 mylbfgs> Energy and RMS force= -1037.219176 0.9968377480E-02 after 1594 steps, step: 0.75405E-02 mylbfgs> Energy and RMS force= -1037.219271 0.1484390699E-01 after 1595 steps, step: 0.89852E-01 mylbfgs> Energy and RMS force= -1037.219399 0.7298653509E-02 after 1596 steps, step: 0.13607E-01 mylbfgs> Energy and RMS force= -1037.219499 0.6812319179E-02 after 1597 steps, step: 0.18658E-01 mylbfgs> Energy and RMS force= -1037.219594 0.9048704182E-02 after 1598 steps, step: 0.64684E-01 mylbfgs> Energy and RMS force= -1037.219714 0.1250239136E-01 after 1599 steps, step: 0.72045E-01 mylbfgs> Energy and RMS force= -1037.219840 0.9993276811E-02 after 1600 steps, step: 0.16043E-01 mylbfgs> Energy and RMS force= -1037.219935 0.7619060479E-02 after 1601 steps, step: 0.24187E-01 mylbfgs> Energy and RMS force= -1037.220026 0.1037486809E-01 after 1602 steps, step: 0.37888E-01 mylbfgs> Energy and RMS force= -1037.220153 0.8313554663E-02 after 1603 steps, step: 0.52210E-01 mylbfgs> Energy and RMS force= -1037.220280 0.7230466241E-02 after 1604 steps, step: 0.44510E-01 mylbfgs> Energy and RMS force= -1037.220383 0.1226000586E-01 after 1605 steps, step: 0.29023E-01 mylbfgs> Energy and RMS force= -1037.220485 0.7863343020E-02 after 1606 steps, step: 0.82497E-02 mylbfgs> Energy and RMS force= -1037.220593 0.7373676253E-02 after 1607 steps, step: 0.11268E-01 mylbfgs> Energy and RMS force= -1037.220699 0.8634261014E-02 after 1608 steps, step: 0.99820E-02 mylbfgs> Energy and RMS force= -1037.220783 0.1276737571E-01 after 1609 steps, step: 0.29111E-01 mylbfgs> Energy and RMS force= -1037.220880 0.6691119584E-02 after 1610 steps, step: 0.45478E-02 mylbfgs> Energy and RMS force= -1037.220966 0.6858940933E-02 after 1611 steps, step: 0.16258E-01 mylbfgs> Energy and RMS force= -1037.221041 0.8083088514E-02 after 1612 steps, step: 0.76345E-02 mylbfgs> Energy and RMS force= -1037.221136 0.9773688530E-02 after 1613 steps, step: 0.24425E-01 mylbfgs> Energy and RMS force= -1037.221224 0.6862929223E-02 after 1614 steps, step: 0.75802E-02 mylbfgs> Energy and RMS force= -1037.221289 0.6364587682E-02 after 1615 steps, step: 0.70635E-02 mylbfgs> Energy and RMS force= -1037.221366 0.7431999372E-02 after 1616 steps, step: 0.35743E-02 mylbfgs> Energy and RMS force= -1037.221448 0.9133385194E-02 after 1617 steps, step: 0.11356E-01 mylbfgs> Energy and RMS force= -1037.221530 0.6589512416E-02 after 1618 steps, step: 0.64198E-02 mylbfgs> Energy and RMS force= -1037.221623 0.6735690611E-02 after 1619 steps, step: 0.14491E-01 mylbfgs> Energy and RMS force= -1037.221709 0.8933696108E-02 after 1620 steps, step: 0.84276E-02 mylbfgs> Energy and RMS force= -1037.221832 0.8019188156E-02 after 1621 steps, step: 0.14766E-01 mylbfgs> Energy and RMS force= -1037.221959 0.8716369474E-02 after 1622 steps, step: 0.21675E-01 mylbfgs> Energy and RMS force= -1037.222098 0.9356084504E-02 after 1623 steps, step: 0.12909E-01 mylbfgs> Energy and RMS force= -1037.222234 0.9921912565E-02 after 1624 steps, step: 0.11052E-01 mylbfgs> Energy and RMS force= -1037.222385 0.8725528868E-02 after 1625 steps, step: 0.14854E-01 mylbfgs> Energy and RMS force= -1037.222524 0.1012095361E-01 after 1626 steps, step: 0.14362E-01 mylbfgs> Energy and RMS force= -1037.222643 0.8881813033E-02 after 1627 steps, step: 0.10362E-01 mylbfgs> Energy and RMS force= -1037.222750 0.7343344883E-02 after 1628 steps, step: 0.16560E-01 mylbfgs> Energy and RMS force= -1037.222871 0.9766834511E-02 after 1629 steps, step: 0.20571E-01 mylbfgs> Energy and RMS force= -1037.222956 0.9359696988E-02 after 1630 steps, step: 0.20842E-01 mylbfgs> Energy and RMS force= -1037.223025 0.6656783792E-02 after 1631 steps, step: 0.32150E-02 mylbfgs> Energy and RMS force= -1037.223137 0.6588884330E-02 after 1632 steps, step: 0.76301E-02 mylbfgs> Energy and RMS force= -1037.223212 0.9854649922E-02 after 1633 steps, step: 0.12888E-01 mylbfgs> Energy and RMS force= -1037.223304 0.7416873730E-02 after 1634 steps, step: 0.87912E-02 mylbfgs> Energy and RMS force= -1037.223425 0.8498774759E-02 after 1635 steps, step: 0.24192E-01 mylbfgs> Energy and RMS force= -1037.223511 0.1023296087E-01 after 1636 steps, step: 0.12713E-01 mylbfgs> Energy and RMS force= -1037.223593 0.7511434881E-02 after 1637 steps, step: 0.64803E-02 mylbfgs> Energy and RMS force= -1037.223737 0.7204050321E-02 after 1638 steps, step: 0.18620E-01 mylbfgs> Energy and RMS force= -1037.223830 0.1076918745E-01 after 1639 steps, step: 0.15374E-01 mylbfgs> Energy and RMS force= -1037.223950 0.8253237144E-02 after 1640 steps, step: 0.18986E-01 mylbfgs> Energy and RMS force= -1037.224101 0.1054969756E-01 after 1641 steps, step: 0.33321E-01 mylbfgs> Energy and RMS force= -1037.224198 0.1103754677E-01 after 1642 steps, step: 0.19773E-01 mylbfgs> Energy and RMS force= -1037.224282 0.7415233059E-02 after 1643 steps, step: 0.35420E-02 mylbfgs> Energy and RMS force= -1037.224419 0.6668802621E-02 after 1644 steps, step: 0.67649E-02 mylbfgs> Energy and RMS force= -1037.224509 0.8591622362E-02 after 1645 steps, step: 0.13017E-01 mylbfgs> Energy and RMS force= -1037.224628 0.7931681531E-02 after 1646 steps, step: 0.23333E-01 mylbfgs> Energy and RMS force= -1037.224719 0.8045411904E-02 after 1647 steps, step: 0.14052E-01 mylbfgs> Energy and RMS force= -1037.224803 0.6596348161E-02 after 1648 steps, step: 0.14904E-01 mylbfgs> Energy and RMS force= -1037.224893 0.7383266152E-02 after 1649 steps, step: 0.87467E-02 mylbfgs> Energy and RMS force= -1037.224984 0.9422180925E-02 after 1650 steps, step: 0.13790E-01 mylbfgs> Energy and RMS force= -1037.225078 0.6779408407E-02 after 1651 steps, step: 0.47916E-02 mylbfgs> Energy and RMS force= -1037.225184 0.6988383161E-02 after 1652 steps, step: 0.10392E-01 mylbfgs> Energy and RMS force= -1037.225264 0.9804922824E-02 after 1653 steps, step: 0.84054E-02 mylbfgs> Energy and RMS force= -1037.225361 0.7131222897E-02 after 1654 steps, step: 0.66393E-02 mylbfgs> Energy and RMS force= -1037.225492 0.7901497864E-02 after 1655 steps, step: 0.16196E-01 mylbfgs> Energy and RMS force= -1037.225581 0.1110969404E-01 after 1656 steps, step: 0.12787E-01 mylbfgs> Energy and RMS force= -1037.225674 0.7506835732E-02 after 1657 steps, step: 0.89112E-02 mylbfgs> Energy and RMS force= -1037.225799 0.6738782152E-02 after 1658 steps, step: 0.14290E-01 mylbfgs> Energy and RMS force= -1037.225869 0.9046719495E-02 after 1659 steps, step: 0.14405E-01 mylbfgs> Energy and RMS force= -1037.225954 0.6587824765E-02 after 1660 steps, step: 0.71369E-02 mylbfgs> Energy and RMS force= -1037.226043 0.7450232742E-02 after 1661 steps, step: 0.93371E-02 mylbfgs> Energy and RMS force= -1037.226104 0.7313758923E-02 after 1662 steps, step: 0.91459E-02 mylbfgs> Energy and RMS force= -1037.226157 0.5893868111E-02 after 1663 steps, step: 0.74750E-02 mylbfgs> Energy and RMS force= -1037.226252 0.6615211125E-02 after 1664 steps, step: 0.20390E-01 mylbfgs> Energy and RMS force= -1037.226299 0.9621732768E-02 after 1665 steps, step: 0.12741E-01 mylbfgs> Energy and RMS force= -1037.226351 0.5910732895E-02 after 1666 steps, step: 0.42733E-02 mylbfgs> Energy and RMS force= -1037.226431 0.5153440288E-02 after 1667 steps, step: 0.13511E-01 mylbfgs> Energy and RMS force= -1037.226485 0.6011075159E-02 after 1668 steps, step: 0.74940E-02 mylbfgs> Energy and RMS force= -1037.226560 0.9994917738E-02 after 1669 steps, step: 0.22505E-01 mylbfgs> Energy and RMS force= -1037.226632 0.6467188125E-02 after 1670 steps, step: 0.67924E-02 mylbfgs> Energy and RMS force= -1037.226681 0.5200317580E-02 after 1671 steps, step: 0.62575E-02 mylbfgs> Energy and RMS force= -1037.226748 0.5480771424E-02 after 1672 steps, step: 0.69724E-02 mylbfgs> Energy and RMS force= -1037.226804 0.1065770832E-01 after 1673 steps, step: 0.15227E-01 mylbfgs> Energy and RMS force= -1037.226873 0.5530735819E-02 after 1674 steps, step: 0.75200E-02 mylbfgs> Energy and RMS force= -1037.226931 0.4942113815E-02 after 1675 steps, step: 0.61048E-02 mylbfgs> Energy and RMS force= -1037.226980 0.5826023973E-02 after 1676 steps, step: 0.13250E-01 mylbfgs> Energy and RMS force= -1037.227022 0.1131393634E-01 after 1677 steps, step: 0.89053E-02 mylbfgs> Energy and RMS force= -1037.227087 0.4663449339E-02 after 1678 steps, step: 0.87003E-02 mylbfgs> Energy and RMS force= -1037.227122 0.4263852829E-02 after 1679 steps, step: 0.70715E-02 mylbfgs> Energy and RMS force= -1037.227164 0.5323647259E-02 after 1680 steps, step: 0.52010E-02 mylbfgs> Energy and RMS force= -1037.227210 0.9562722075E-02 after 1681 steps, step: 0.19816E-01 mylbfgs> Energy and RMS force= -1037.227267 0.4898173252E-02 after 1682 steps, step: 0.58981E-02 mylbfgs> Energy and RMS force= -1037.227306 0.4156104740E-02 after 1683 steps, step: 0.47636E-02 mylbfgs> Energy and RMS force= -1037.227355 0.5687446620E-02 after 1684 steps, step: 0.84070E-02 mylbfgs> Energy and RMS force= -1037.227404 0.8667128538E-02 after 1685 steps, step: 0.11942E-01 mylbfgs> Energy and RMS force= -1037.227458 0.5336429766E-02 after 1686 steps, step: 0.74104E-02 mylbfgs> Energy and RMS force= -1037.227513 0.4502253047E-02 after 1687 steps, step: 0.11055E-01 mylbfgs> Energy and RMS force= -1037.227555 0.6048979033E-02 after 1688 steps, step: 0.55739E-02 mylbfgs> Energy and RMS force= -1037.227612 0.5961666950E-02 after 1689 steps, step: 0.89195E-02 mylbfgs> Energy and RMS force= -1037.227669 0.5512394605E-02 after 1690 steps, step: 0.10294E-01 mylbfgs> Energy and RMS force= -1037.227722 0.5291121147E-02 after 1691 steps, step: 0.60060E-02 mylbfgs> Energy and RMS force= -1037.227766 0.5496496043E-02 after 1692 steps, step: 0.61630E-02 mylbfgs> Energy and RMS force= -1037.227813 0.4813445206E-02 after 1693 steps, step: 0.49796E-02 mylbfgs> Energy and RMS force= -1037.227864 0.6120626097E-02 after 1694 steps, step: 0.65910E-02 mylbfgs> Energy and RMS force= -1037.227908 0.5484702070E-02 after 1695 steps, step: 0.10548E-01 mylbfgs> Energy and RMS force= -1037.227943 0.4483385811E-02 after 1696 steps, step: 0.31836E-02 mylbfgs> Energy and RMS force= -1037.228001 0.4954679535E-02 after 1697 steps, step: 0.85726E-02 mylbfgs> Energy and RMS force= -1037.228037 0.9000969212E-02 after 1698 steps, step: 0.10747E-01 mylbfgs> Energy and RMS force= -1037.228083 0.5123852130E-02 after 1699 steps, step: 0.34194E-02 mylbfgs> Energy and RMS force= -1037.228136 0.4403905730E-02 after 1700 steps, step: 0.49461E-02 mylbfgs> Energy and RMS force= -1037.228175 0.5103651012E-02 after 1701 steps, step: 0.52041E-02 mylbfgs> Energy and RMS force= -1037.228226 0.1121075980E-01 after 1702 steps, step: 0.12900E-01 mylbfgs> Energy and RMS force= -1037.228300 0.5352300045E-02 after 1703 steps, step: 0.70102E-02 mylbfgs> Energy and RMS force= -1037.228350 0.5013164020E-02 after 1704 steps, step: 0.41127E-02 mylbfgs> Energy and RMS force= -1037.228420 0.6269951512E-02 after 1705 steps, step: 0.75611E-02 mylbfgs> Energy and RMS force= -1037.228478 0.1275546285E-01 after 1706 steps, step: 0.13713E-01 mylbfgs> Energy and RMS force= -1037.228563 0.5999895593E-02 after 1707 steps, step: 0.55844E-02 mylbfgs> Energy and RMS force= -1037.228626 0.4879420777E-02 after 1708 steps, step: 0.10219E-01 mylbfgs> Energy and RMS force= -1037.228684 0.6037711600E-02 after 1709 steps, step: 0.67931E-02 mylbfgs> Energy and RMS force= -1037.228751 0.1049035320E-01 after 1710 steps, step: 0.18462E-01 mylbfgs> Energy and RMS force= -1037.228827 0.5703710785E-02 after 1711 steps, step: 0.73246E-02 mylbfgs> Energy and RMS force= -1037.228879 0.4567752373E-02 after 1712 steps, step: 0.45759E-02 mylbfgs> Energy and RMS force= -1037.228936 0.6447678216E-02 after 1713 steps, step: 0.64977E-02 mylbfgs> Energy and RMS force= -1037.228988 0.8009719742E-02 after 1714 steps, step: 0.89330E-02 mylbfgs> Energy and RMS force= -1037.229044 0.5597232443E-02 after 1715 steps, step: 0.37152E-02 mylbfgs> Energy and RMS force= -1037.229129 0.5764647812E-02 after 1716 steps, step: 0.18214E-01 mylbfgs> Energy and RMS force= -1037.229179 0.8207476934E-02 after 1717 steps, step: 0.89417E-02 mylbfgs> Energy and RMS force= -1037.229245 0.6477009069E-02 after 1718 steps, step: 0.98090E-02 mylbfgs> Energy and RMS force= -1037.229350 0.7747350714E-02 after 1719 steps, step: 0.30019E-01 mylbfgs> Energy and RMS force= -1037.229409 0.9243215129E-02 after 1720 steps, step: 0.19707E-01 mylbfgs> Energy and RMS force= -1037.229466 0.6248957966E-02 after 1721 steps, step: 0.18957E-02 mylbfgs> Energy and RMS force= -1037.229577 0.5769857823E-02 after 1722 steps, step: 0.15093E-01 mylbfgs> Energy and RMS force= -1037.229651 0.7037593113E-02 after 1723 steps, step: 0.13044E-01 mylbfgs> Energy and RMS force= -1037.229734 0.1224743366E-01 after 1724 steps, step: 0.47005E-01 mylbfgs> Energy and RMS force= -1037.229831 0.5974462416E-02 after 1725 steps, step: 0.13339E-01 mylbfgs> Energy and RMS force= -1037.229886 0.5685515544E-02 after 1726 steps, step: 0.39473E-02 mylbfgs> Energy and RMS force= -1037.229966 0.6830774836E-02 after 1727 steps, step: 0.22735E-01 mylbfgs> Energy and RMS force= -1037.230022 0.1411711878E-01 after 1728 steps, step: 0.23072E-01 mylbfgs> Energy and RMS force= -1037.230120 0.6193249400E-02 after 1729 steps, step: 0.12142E-01 mylbfgs> Energy and RMS force= -1037.230183 0.5050538502E-02 after 1730 steps, step: 0.14409E-01 mylbfgs> Energy and RMS force= -1037.230247 0.6236224937E-02 after 1731 steps, step: 0.85150E-02 mylbfgs> Energy and RMS force= -1037.230334 0.1022832501E-01 after 1732 steps, step: 0.33416E-01 mylbfgs> Energy and RMS force= -1037.230431 0.6837766474E-02 after 1733 steps, step: 0.98351E-02 mylbfgs> Energy and RMS force= -1037.230503 0.5272947112E-02 after 1734 steps, step: 0.58069E-02 mylbfgs> Energy and RMS force= -1037.230597 0.7536677499E-02 after 1735 steps, step: 0.97714E-02 mylbfgs> Energy and RMS force= -1037.230669 0.9246621741E-02 after 1736 steps, step: 0.12107E-01 mylbfgs> Energy and RMS force= -1037.230758 0.7235449467E-02 after 1737 steps, step: 0.86163E-02 mylbfgs> Energy and RMS force= -1037.230877 0.9754446411E-02 after 1738 steps, step: 0.32030E-01 mylbfgs> Energy and RMS force= -1037.230957 0.8686357431E-02 after 1739 steps, step: 0.75889E-02 mylbfgs> Energy and RMS force= -1037.231029 0.7610566175E-02 after 1740 steps, step: 0.61954E-02 mylbfgs> Energy and RMS force= -1037.231194 0.1064280794E-01 after 1741 steps, step: 0.32409E-01 mylbfgs> Energy and RMS force= -1037.231245 0.1385244793E-01 after 1742 steps, step: 0.20774E-01 mylbfgs> Energy and RMS force= -1037.231323 0.6404563005E-02 after 1743 steps, step: 0.20617E-02 mylbfgs> Energy and RMS force= -1037.231386 0.4601040388E-02 after 1744 steps, step: 0.79240E-02 mylbfgs> Energy and RMS force= -1037.231457 0.6271395722E-02 after 1745 steps, step: 0.16003E-01 mylbfgs> Energy and RMS force= -1037.231554 0.6981049450E-02 after 1746 steps, step: 0.23822E-01 mylbfgs> Energy and RMS force= -1037.231455 0.2659191511E-01 after 1747 steps, step: 0.52565E-01 mylbfgs> Energy and RMS force= -1037.231712 0.5485114182E-02 after 1748 steps, step: 0.53068E-02 mylbfgs> Energy and RMS force= -1037.231750 0.4263755722E-02 after 1749 steps, step: 0.18095E-02 mylbfgs> Energy and RMS force= -1037.231835 0.5982534985E-02 after 1750 steps, step: 0.23451E-01 mylbfgs> Energy and RMS force= -1037.231907 0.1028789657E-01 after 1751 steps, step: 0.21068E-01 mylbfgs> Energy and RMS force= -1037.232001 0.6403524579E-02 after 1752 steps, step: 0.34368E-01 mylbfgs> Energy and RMS force= -1037.232091 0.5361155085E-02 after 1753 steps, step: 0.29935E-01 mylbfgs> Energy and RMS force= -1037.232170 0.9246125850E-02 after 1754 steps, step: 0.33986E-01 mylbfgs> Energy and RMS force= -1037.232249 0.7159384562E-02 after 1755 steps, step: 0.11242E-01 mylbfgs> Energy and RMS force= -1037.232334 0.6057955764E-02 after 1756 steps, step: 0.25076E-01 mylbfgs> Energy and RMS force= -1037.232421 0.8131476792E-02 after 1757 steps, step: 0.80087E-02 mylbfgs> Energy and RMS force= -1037.232492 0.1024076056E-01 after 1758 steps, step: 0.53658E-01 mylbfgs> Energy and RMS force= -1037.232576 0.6733552539E-02 after 1759 steps, step: 0.11067E-01 mylbfgs> Energy and RMS force= -1037.232691 0.6130433521E-02 after 1760 steps, step: 0.25549E-01 mylbfgs> Energy and RMS force= -1037.232770 0.7808804575E-02 after 1761 steps, step: 0.22056E-01 mylbfgs> Energy and RMS force= -1037.232909 0.9190752203E-02 after 1762 steps, step: 0.70240E-01 mylbfgs> Energy and RMS force= -1037.233031 0.9471836958E-02 after 1763 steps, step: 0.20589E-01 mylbfgs> Energy and RMS force= -1037.233155 0.7947214189E-02 after 1764 steps, step: 0.30339E-01 mylbfgs> Energy and RMS force= -1037.233285 0.8741496012E-02 after 1765 steps, step: 0.24908E-01 mylbfgs> Energy and RMS force= -1037.233394 0.9342271069E-02 after 1766 steps, step: 0.41211E-01 mylbfgs> Energy and RMS force= -1037.233509 0.7162792879E-02 after 1767 steps, step: 0.21398E-01 mylbfgs> Energy and RMS force= -1037.233621 0.8424453998E-02 after 1768 steps, step: 0.50805E-01 mylbfgs> Energy and RMS force= -1037.233707 0.8203692130E-02 after 1769 steps, step: 0.74502E-02 mylbfgs> Energy and RMS force= -1037.233805 0.8055433056E-02 after 1770 steps, step: 0.36343E-01 mylbfgs> Energy and RMS force= -1037.233953 0.9211755173E-02 after 1771 steps, step: 0.18450E-01 mylbfgs> Energy and RMS force= -1037.234056 0.9946747655E-02 after 1772 steps, step: 0.47246E-01 mylbfgs> Energy and RMS force= -1037.234173 0.7932197380E-02 after 1773 steps, step: 0.10830E-01 mylbfgs> Energy and RMS force= -1037.234356 0.8334209005E-02 after 1774 steps, step: 0.31083E-01 mylbfgs> Energy and RMS force= -1037.234457 0.1379686871E-01 after 1775 steps, step: 0.30845E-01 mylbfgs> Energy and RMS force= -1037.234583 0.8733888798E-02 after 1776 steps, step: 0.34400E-01 mylbfgs> Energy and RMS force= -1037.234768 0.7829140248E-02 after 1777 steps, step: 0.56549E-01 mylbfgs> Energy and RMS force= -1037.234886 0.9333313620E-02 after 1778 steps, step: 0.55552E-01 mylbfgs> Energy and RMS force= -1037.235067 0.1330085579E-01 after 1779 steps, step: 0.66459E-01 mylbfgs> Energy and RMS force= -1037.235239 0.9731455183E-02 after 1780 steps, step: 0.42842E-01 mylbfgs> Energy and RMS force= -1037.235378 0.8496071536E-02 after 1781 steps, step: 0.11502E-01 mylbfgs> Energy and RMS force= -1037.235537 0.9930306512E-02 after 1782 steps, step: 0.27272E-01 mylbfgs> Energy and RMS force= -1037.235678 0.1446068317E-01 after 1783 steps, step: 0.61790E-01 mylbfgs> Energy and RMS force= -1037.235833 0.8106784690E-02 after 1784 steps, step: 0.31952E-01 mylbfgs> Energy and RMS force= -1037.235987 0.7832240293E-02 after 1785 steps, step: 0.67829E-01 mylbfgs> Energy and RMS force= -1037.236106 0.9547830116E-02 after 1786 steps, step: 0.17567E-01 mylbfgs> Energy and RMS force= -1037.236268 0.1163035615E-01 after 1787 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.236415 0.9224052415E-02 after 1788 steps, step: 0.79347E-02 mylbfgs> Energy and RMS force= -1037.236526 0.7429924779E-02 after 1789 steps, step: 0.13939E-01 mylbfgs> Energy and RMS force= -1037.236650 0.8164140591E-02 after 1790 steps, step: 0.15617E-01 mylbfgs> Energy and RMS force= -1037.236767 0.1302540517E-01 after 1791 steps, step: 0.39791E-01 mylbfgs> Energy and RMS force= -1037.236898 0.7732406771E-02 after 1792 steps, step: 0.23111E-01 mylbfgs> Energy and RMS force= -1037.237025 0.7907360623E-02 after 1793 steps, step: 0.59171E-01 mylbfgs> Energy and RMS force= -1037.237136 0.1050487916E-01 after 1794 steps, step: 0.13156E-01 mylbfgs> Energy and RMS force= -1037.237289 0.1105493391E-01 after 1795 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.237444 0.1034047849E-01 after 1796 steps, step: 0.24283E-01 mylbfgs> Energy and RMS force= -1037.237570 0.7700341109E-02 after 1797 steps, step: 0.59278E-02 mylbfgs> Energy and RMS force= -1037.237678 0.8158677920E-02 after 1798 steps, step: 0.20734E-01 mylbfgs> Energy and RMS force= -1037.237842 0.1049957767E-01 after 1799 steps, step: 0.53326E-01 mylbfgs> Energy and RMS force= -1037.237986 0.1142066930E-01 after 1800 steps, step: 0.66157E-01 mylbfgs> Energy and RMS force= -1037.238112 0.7447099800E-02 after 1801 steps, step: 0.35257E-01 mylbfgs> Energy and RMS force= -1037.238229 0.7424542285E-02 after 1802 steps, step: 0.44105E-01 mylbfgs> Energy and RMS force= -1037.238365 0.1072252752E-01 after 1803 steps, step: 0.42257E-01 mylbfgs> Energy and RMS force= -1037.238519 0.9498394515E-02 after 1804 steps, step: 0.66828E-01 mylbfgs> Energy and RMS force= -1037.238643 0.7636284728E-02 after 1805 steps, step: 0.13493E-01 mylbfgs> Energy and RMS force= -1037.238760 0.7975889094E-02 after 1806 steps, step: 0.32658E-01 mylbfgs> Energy and RMS force= -1037.238864 0.9837619574E-02 after 1807 steps, step: 0.21962E-01 mylbfgs> Energy and RMS force= -1037.239001 0.8566615039E-02 after 1808 steps, step: 0.53659E-01 mylbfgs> Energy and RMS force= -1037.239125 0.9348655410E-02 after 1809 steps, step: 0.27587E-01 mylbfgs> Energy and RMS force= -1037.239227 0.7650808241E-02 after 1810 steps, step: 0.51039E-01 mylbfgs> Energy and RMS force= -1037.239342 0.8008352450E-02 after 1811 steps, step: 0.96620E-02 mylbfgs> Energy and RMS force= -1037.239472 0.1009559142E-01 after 1812 steps, step: 0.56599E-01 mylbfgs> Energy and RMS force= -1037.239575 0.8243154688E-02 after 1813 steps, step: 0.96436E-02 mylbfgs> Energy and RMS force= -1037.239672 0.6928671465E-02 after 1814 steps, step: 0.55268E-02 mylbfgs> Energy and RMS force= -1037.239805 0.8098115638E-02 after 1815 steps, step: 0.20425E-01 mylbfgs> Energy and RMS force= -1037.239895 0.1381379060E-01 after 1816 steps, step: 0.52662E-01 mylbfgs> Energy and RMS force= -1037.240013 0.7358776108E-02 after 1817 steps, step: 0.58205E-02 mylbfgs> Energy and RMS force= -1037.240124 0.6927045274E-02 after 1818 steps, step: 0.35297E-01 mylbfgs> Energy and RMS force= -1037.240231 0.8666899340E-02 after 1819 steps, step: 0.16835E-01 mylbfgs> Energy and RMS force= -1037.240370 0.1529690254E-01 after 1820 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.240559 0.8922262817E-02 after 1821 steps, step: 0.60961E-02 mylbfgs> Energy and RMS force= -1037.240703 0.7880393871E-02 after 1822 steps, step: 0.74856E-02 mylbfgs> Energy and RMS force= -1037.240869 0.1049619111E-01 after 1823 steps, step: 0.25495E-01 mylbfgs> Energy and RMS force= -1037.241018 0.1466954943E-01 after 1824 steps, step: 0.50126E-01 mylbfgs> Energy and RMS force= -1037.241185 0.8688024081E-02 after 1825 steps, step: 0.17238E-01 mylbfgs> Energy and RMS force= -1037.241351 0.7697724652E-02 after 1826 steps, step: 0.48058E-01 mylbfgs> Energy and RMS force= -1037.241455 0.9890640172E-02 after 1827 steps, step: 0.78485E-02 mylbfgs> Energy and RMS force= -1037.241601 0.8780792505E-02 after 1828 steps, step: 0.60153E-01 mylbfgs> Energy and RMS force= -1037.241729 0.8893149682E-02 after 1829 steps, step: 0.10412E-01 mylbfgs> Energy and RMS force= -1037.241847 0.8111771821E-02 after 1830 steps, step: 0.28444E-01 mylbfgs> Energy and RMS force= -1037.241942 0.7813470030E-02 after 1831 steps, step: 0.12089E-01 mylbfgs> Energy and RMS force= -1037.242071 0.7544369340E-02 after 1832 steps, step: 0.31136E-01 mylbfgs> Energy and RMS force= -1037.242179 0.1018378716E-01 after 1833 steps, step: 0.19989E-01 mylbfgs> Energy and RMS force= -1037.242280 0.7139936580E-02 after 1834 steps, step: 0.33840E-01 mylbfgs> Energy and RMS force= -1037.242361 0.6028986898E-02 after 1835 steps, step: 0.20799E-01 mylbfgs> Energy and RMS force= -1037.242451 0.7531563737E-02 after 1836 steps, step: 0.39276E-01 mylbfgs> Energy and RMS force= -1037.242545 0.9209448278E-02 after 1837 steps, step: 0.22741E-01 mylbfgs> Energy and RMS force= -1037.242644 0.7069005706E-02 after 1838 steps, step: 0.19393E-01 mylbfgs> Energy and RMS force= -1037.242772 0.7509810155E-02 after 1839 steps, step: 0.21050E-01 mylbfgs> Energy and RMS force= -1037.242886 0.1094259062E-01 after 1840 steps, step: 0.46741E-01 mylbfgs> Energy and RMS force= -1037.243029 0.8557770639E-02 after 1841 steps, step: 0.18758E-01 mylbfgs> Energy and RMS force= -1037.243194 0.9087196599E-02 after 1842 steps, step: 0.45073E-01 mylbfgs> Energy and RMS force= -1037.243318 0.1040074335E-01 after 1843 steps, step: 0.32302E-01 mylbfgs> Energy and RMS force= -1037.243437 0.8084748599E-02 after 1844 steps, step: 0.23230E-01 mylbfgs> Energy and RMS force= -1037.243596 0.8406691502E-02 after 1845 steps, step: 0.22290E-01 mylbfgs> Energy and RMS force= -1037.243698 0.1107968947E-01 after 1846 steps, step: 0.54855E-01 mylbfgs> Energy and RMS force= -1037.243819 0.8250219151E-02 after 1847 steps, step: 0.10306E-01 mylbfgs> Energy and RMS force= -1037.243960 0.8818682090E-02 after 1848 steps, step: 0.60284E-01 mylbfgs> Energy and RMS force= -1037.244062 0.9257400336E-02 after 1849 steps, step: 0.28097E-01 mylbfgs> Energy and RMS force= -1037.244188 0.7776827280E-02 after 1850 steps, step: 0.39097E-01 mylbfgs> Energy and RMS force= -1037.244345 0.8261038007E-02 after 1851 steps, step: 0.69201E-01 mylbfgs> Energy and RMS force= -1037.244449 0.9527816772E-02 after 1852 steps, step: 0.24674E-01 mylbfgs> Energy and RMS force= -1037.244573 0.7763594664E-02 after 1853 steps, step: 0.12971E-01 mylbfgs> Energy and RMS force= -1037.244751 0.1078091662E-01 after 1854 steps, step: 0.43406E-01 mylbfgs> Energy and RMS force= -1037.244872 0.1147535820E-01 after 1855 steps, step: 0.33861E-01 mylbfgs> Energy and RMS force= -1037.244985 0.8471080296E-02 after 1856 steps, step: 0.61650E-02 mylbfgs> Energy and RMS force= -1037.245187 0.8690092853E-02 after 1857 steps, step: 0.55261E-01 mylbfgs> Energy and RMS force= -1037.245324 0.1183065965E-01 after 1858 steps, step: 0.13734E-01 mylbfgs> Energy and RMS force= -1037.245517 0.9615694150E-02 after 1859 steps, step: 0.40861E-01 mylbfgs> Energy and RMS force= -1037.245743 0.1262558929E-01 after 1860 steps, step: 0.64633E-01 mylbfgs> Energy and RMS force= -1037.245894 0.1095031071E-01 after 1861 steps, step: 0.26182E-01 mylbfgs> Energy and RMS force= -1037.246021 0.8983147735E-02 after 1862 steps, step: 0.10218E-01 mylbfgs> Energy and RMS force= -1037.246263 0.9921720324E-02 after 1863 steps, step: 0.20663E-01 mylbfgs> Energy and RMS force= -1037.246375 0.1419933317E-01 after 1864 steps, step: 0.65153E-01 mylbfgs> Energy and RMS force= -1037.246519 0.8456730307E-02 after 1865 steps, step: 0.15160E-01 mylbfgs> Energy and RMS force= -1037.246682 0.7700399313E-02 after 1866 steps, step: 0.13326E-01 mylbfgs> Energy and RMS force= -1037.246815 0.9525965702E-02 after 1867 steps, step: 0.18920E-01 mylbfgs> Energy and RMS force= -1037.246995 0.1470321143E-01 after 1868 steps, step: 0.58598E-01 mylbfgs> Energy and RMS force= -1037.247199 0.9824340577E-02 after 1869 steps, step: 0.21161E-01 mylbfgs> Energy and RMS force= -1037.247376 0.1008890739E-01 after 1870 steps, step: 0.36819E-01 mylbfgs> Energy and RMS force= -1037.247555 0.1281259631E-01 after 1871 steps, step: 0.30642E-01 mylbfgs> Energy and RMS force= -1037.247792 0.1317697043E-01 after 1872 steps, step: 0.68478E-01 mylbfgs> Energy and RMS force= -1037.248056 0.1020982600E-01 after 1873 steps, step: 0.37436E-01 mylbfgs> Energy and RMS force= -1037.248320 0.1199821840E-01 after 1874 steps, step: 0.25419E-01 mylbfgs> Energy and RMS force= -1037.248524 0.1320878357E-01 after 1875 steps, step: 0.20075E-01 mylbfgs> Energy and RMS force= -1037.248779 0.1061960801E-01 after 1876 steps, step: 0.25992E-01 mylbfgs> Energy and RMS force= -1037.249090 0.1307993256E-01 after 1877 steps, step: 0.36900E-01 mylbfgs> Energy and RMS force= -1037.249289 0.1588498747E-01 after 1878 steps, step: 0.39602E-01 mylbfgs> Energy and RMS force= -1037.249489 0.1017887279E-01 after 1879 steps, step: 0.86334E-02 mylbfgs> Energy and RMS force= -1037.249744 0.9018011951E-02 after 1880 steps, step: 0.23760E-01 mylbfgs> Energy and RMS force= -1037.249912 0.1140656444E-01 after 1881 steps, step: 0.25064E-01 mylbfgs> Energy and RMS force= -1037.250188 0.1174957294E-01 after 1882 steps, step: 0.53650E-01 mylbfgs> Energy and RMS force= -1037.250421 0.1517431520E-01 after 1883 steps, step: 0.46122E-01 mylbfgs> Energy and RMS force= -1037.250649 0.1012261735E-01 after 1884 steps, step: 0.15348E-01 mylbfgs> Energy and RMS force= -1037.250846 0.9700435630E-02 after 1885 steps, step: 0.21657E-01 mylbfgs> Energy and RMS force= -1037.251040 0.1287136925E-01 after 1886 steps, step: 0.13309E-01 mylbfgs> Energy and RMS force= -1037.251269 0.1097825692E-01 after 1887 steps, step: 0.39356E-01 mylbfgs> Energy and RMS force= -1037.251502 0.1061660248E-01 after 1888 steps, step: 0.18730E-01 mylbfgs> Energy and RMS force= -1037.251713 0.1116975146E-01 after 1889 steps, step: 0.40178E-01 mylbfgs> Energy and RMS force= -1037.251928 0.1106459738E-01 after 1890 steps, step: 0.23312E-01 mylbfgs> Energy and RMS force= -1037.252161 0.1080238023E-01 after 1891 steps, step: 0.20288E-01 mylbfgs> Energy and RMS force= -1037.252362 0.1070920097E-01 after 1892 steps, step: 0.99251E-02 mylbfgs> Energy and RMS force= -1037.252549 0.9732380312E-02 after 1893 steps, step: 0.12716E-01 mylbfgs> Energy and RMS force= -1037.252747 0.1019094431E-01 after 1894 steps, step: 0.11451E-01 mylbfgs> Energy and RMS force= -1037.252912 0.1157939648E-01 after 1895 steps, step: 0.29146E-01 mylbfgs> Energy and RMS force= -1037.253066 0.8805692685E-02 after 1896 steps, step: 0.14753E-01 mylbfgs> Energy and RMS force= -1037.253263 0.9224732204E-02 after 1897 steps, step: 0.25024E-01 mylbfgs> Energy and RMS force= -1037.253438 0.1180357660E-01 after 1898 steps, step: 0.26757E-01 mylbfgs> Energy and RMS force= -1037.253631 0.9628857079E-02 after 1899 steps, step: 0.28928E-01 mylbfgs> Energy and RMS force= -1037.253835 0.9356980106E-02 after 1900 steps, step: 0.27266E-01 mylbfgs> Energy and RMS force= -1037.254028 0.1140511014E-01 after 1901 steps, step: 0.17392E-01 mylbfgs> Energy and RMS force= -1037.254228 0.1029717125E-01 after 1902 steps, step: 0.12946E-01 mylbfgs> Energy and RMS force= -1037.254444 0.9697710424E-02 after 1903 steps, step: 0.19748E-01 mylbfgs> Energy and RMS force= -1037.254640 0.1129256428E-01 after 1904 steps, step: 0.16308E-01 mylbfgs> Energy and RMS force= -1037.254832 0.1000865783E-01 after 1905 steps, step: 0.20207E-01 mylbfgs> Energy and RMS force= -1037.255040 0.9343397425E-02 after 1906 steps, step: 0.15501E-01 mylbfgs> Energy and RMS force= -1037.255238 0.1190546915E-01 after 1907 steps, step: 0.23971E-01 mylbfgs> Energy and RMS force= -1037.255405 0.1012888710E-01 after 1908 steps, step: 0.15725E-01 mylbfgs> Energy and RMS force= -1037.255548 0.7953286199E-02 after 1909 steps, step: 0.11216E-01 mylbfgs> Energy and RMS force= -1037.255707 0.8749813620E-02 after 1910 steps, step: 0.13295E-01 mylbfgs> Energy and RMS force= -1037.255830 0.1132755870E-01 after 1911 steps, step: 0.12666E-01 mylbfgs> Energy and RMS force= -1037.255959 0.7737483518E-02 after 1912 steps, step: 0.76854E-02 mylbfgs> Energy and RMS force= -1037.256098 0.7285524022E-02 after 1913 steps, step: 0.11079E-01 mylbfgs> Energy and RMS force= -1037.256203 0.9324229260E-02 after 1914 steps, step: 0.15396E-01 mylbfgs> Energy and RMS force= -1037.256360 0.8354839640E-02 after 1915 steps, step: 0.13296E-01 mylbfgs> Energy and RMS force= -1037.256535 0.1302172235E-01 after 1916 steps, step: 0.18899E-01 mylbfgs> Energy and RMS force= -1037.256711 0.9168544008E-02 after 1917 steps, step: 0.16261E-01 mylbfgs> Energy and RMS force= -1037.256871 0.8968641331E-02 after 1918 steps, step: 0.80300E-02 mylbfgs> Energy and RMS force= -1037.257106 0.1340115253E-01 after 1919 steps, step: 0.21932E-01 mylbfgs> Energy and RMS force= -1037.257290 0.1396918498E-01 after 1920 steps, step: 0.17835E-01 mylbfgs> Energy and RMS force= -1037.257457 0.8601956423E-02 after 1921 steps, step: 0.12673E-01 mylbfgs> Energy and RMS force= -1037.257651 0.8782587768E-02 after 1922 steps, step: 0.15701E-01 mylbfgs> Energy and RMS force= -1037.257794 0.1021030033E-01 after 1923 steps, step: 0.22487E-01 mylbfgs> Energy and RMS force= -1037.257990 0.1029460227E-01 after 1924 steps, step: 0.16416E-01 mylbfgs> Energy and RMS force= -1037.258121 0.1097940856E-01 after 1925 steps, step: 0.19531E-01 mylbfgs> Energy and RMS force= -1037.258231 0.7464192287E-02 after 1926 steps, step: 0.49767E-02 mylbfgs> Energy and RMS force= -1037.258357 0.6996887729E-02 after 1927 steps, step: 0.81217E-02 mylbfgs> Energy and RMS force= -1037.258481 0.1043693494E-01 after 1928 steps, step: 0.15943E-01 mylbfgs> Energy and RMS force= -1037.258607 0.8140808890E-02 after 1929 steps, step: 0.11426E-01 mylbfgs> Energy and RMS force= -1037.258707 0.6665042445E-02 after 1930 steps, step: 0.12032E-01 mylbfgs> Energy and RMS force= -1037.258814 0.7373949037E-02 after 1931 steps, step: 0.17113E-01 mylbfgs> Energy and RMS force= -1037.258920 0.8882756702E-02 after 1932 steps, step: 0.11532E-01 mylbfgs> Energy and RMS force= -1037.259047 0.7410639609E-02 after 1933 steps, step: 0.10698E-01 mylbfgs> Energy and RMS force= -1037.259173 0.8161520815E-02 after 1934 steps, step: 0.13477E-01 mylbfgs> Energy and RMS force= -1037.259306 0.9008899494E-02 after 1935 steps, step: 0.13716E-01 mylbfgs> Energy and RMS force= -1037.259442 0.8573414463E-02 after 1936 steps, step: 0.11850E-01 mylbfgs> Energy and RMS force= -1037.259588 0.8031594212E-02 after 1937 steps, step: 0.17661E-01 mylbfgs> Energy and RMS force= -1037.259701 0.8159812158E-02 after 1938 steps, step: 0.13394E-01 mylbfgs> Energy and RMS force= -1037.259808 0.7268354016E-02 after 1939 steps, step: 0.13048E-01 mylbfgs> Energy and RMS force= -1037.259924 0.7741288315E-02 after 1940 steps, step: 0.97664E-02 mylbfgs> Energy and RMS force= -1037.260016 0.7968647294E-02 after 1941 steps, step: 0.11846E-01 mylbfgs> Energy and RMS force= -1037.260099 0.6134261913E-02 after 1942 steps, step: 0.50372E-02 mylbfgs> Energy and RMS force= -1037.260198 0.6618592780E-02 after 1943 steps, step: 0.10745E-01 mylbfgs> Energy and RMS force= -1037.260266 0.9856850015E-02 after 1944 steps, step: 0.76752E-02 mylbfgs> Energy and RMS force= -1037.260339 0.5805149191E-02 after 1945 steps, step: 0.10386E-01 mylbfgs> Energy and RMS force= -1037.260412 0.5157645273E-02 after 1946 steps, step: 0.84265E-02 mylbfgs> Energy and RMS force= -1037.260466 0.6235219573E-02 after 1947 steps, step: 0.12638E-01 mylbfgs> Energy and RMS force= -1037.260549 0.7711389528E-02 after 1948 steps, step: 0.12252E-01 mylbfgs> Energy and RMS force= -1037.260625 0.6708988482E-02 after 1949 steps, step: 0.12374E-01 mylbfgs> Energy and RMS force= -1037.260697 0.5748374133E-02 after 1950 steps, step: 0.64260E-02 mylbfgs> Energy and RMS force= -1037.260777 0.6682679951E-02 after 1951 steps, step: 0.87925E-02 mylbfgs> Energy and RMS force= -1037.260856 0.8819457075E-02 after 1952 steps, step: 0.10407E-01 mylbfgs> Energy and RMS force= -1037.260943 0.6081740226E-02 after 1953 steps, step: 0.11307E-01 mylbfgs> Energy and RMS force= -1037.261043 0.6207073177E-02 after 1954 steps, step: 0.12729E-01 mylbfgs> Energy and RMS force= -1037.261113 0.8648016857E-02 after 1955 steps, step: 0.11382E-01 mylbfgs> Energy and RMS force= -1037.261195 0.6120385043E-02 after 1956 steps, step: 0.43993E-02 mylbfgs> Energy and RMS force= -1037.261287 0.5803640344E-02 after 1957 steps, step: 0.76288E-02 mylbfgs> Energy and RMS force= -1037.261354 0.7676516848E-02 after 1958 steps, step: 0.66302E-02 mylbfgs> Energy and RMS force= -1037.261424 0.6102112130E-02 after 1959 steps, step: 0.67398E-02 mylbfgs> Energy and RMS force= -1037.261512 0.5999131566E-02 after 1960 steps, step: 0.81932E-02 mylbfgs> Energy and RMS force= -1037.261582 0.7379142139E-02 after 1961 steps, step: 0.90784E-02 mylbfgs> Energy and RMS force= -1037.261656 0.6194135837E-02 after 1962 steps, step: 0.55596E-02 mylbfgs> Energy and RMS force= -1037.261750 0.6828663844E-02 after 1963 steps, step: 0.77912E-02 mylbfgs> Energy and RMS force= -1037.261814 0.7946729897E-02 after 1964 steps, step: 0.71705E-02 mylbfgs> Energy and RMS force= -1037.261875 0.5548086442E-02 after 1965 steps, step: 0.40593E-02 mylbfgs> Energy and RMS force= -1037.261959 0.5210575671E-02 after 1966 steps, step: 0.97252E-02 mylbfgs> Energy and RMS force= -1037.262016 0.7178134596E-02 after 1967 steps, step: 0.99538E-02 mylbfgs> Energy and RMS force= -1037.262086 0.5486067603E-02 after 1968 steps, step: 0.99412E-02 mylbfgs> Energy and RMS force= -1037.262152 0.5613076033E-02 after 1969 steps, step: 0.11607E-01 mylbfgs> Energy and RMS force= -1037.262215 0.6107942316E-02 after 1970 steps, step: 0.93789E-02 mylbfgs> Energy and RMS force= -1037.262274 0.5631243316E-02 after 1971 steps, step: 0.57798E-02 mylbfgs> Energy and RMS force= -1037.262343 0.5682579365E-02 after 1972 steps, step: 0.12662E-01 mylbfgs> Energy and RMS force= -1037.262399 0.6230634409E-02 after 1973 steps, step: 0.60779E-02 mylbfgs> Energy and RMS force= -1037.262455 0.5168617505E-02 after 1974 steps, step: 0.83427E-02 mylbfgs> Energy and RMS force= -1037.262524 0.5784101268E-02 after 1975 steps, step: 0.12053E-01 mylbfgs> Energy and RMS force= -1037.262577 0.7613130334E-02 after 1976 steps, step: 0.65886E-02 mylbfgs> Energy and RMS force= -1037.262633 0.5265197121E-02 after 1977 steps, step: 0.71765E-02 mylbfgs> Energy and RMS force= -1037.262708 0.4934897484E-02 after 1978 steps, step: 0.61012E-02 mylbfgs> Energy and RMS force= -1037.262759 0.6643279450E-02 after 1979 steps, step: 0.87360E-02 mylbfgs> Energy and RMS force= -1037.262821 0.5002121065E-02 after 1980 steps, step: 0.77199E-02 mylbfgs> Energy and RMS force= -1037.262872 0.5696766793E-02 after 1981 steps, step: 0.69052E-02 mylbfgs> Energy and RMS force= -1037.262914 0.4782466414E-02 after 1982 steps, step: 0.39255E-02 mylbfgs> Energy and RMS force= -1037.262949 0.4173368208E-02 after 1983 steps, step: 0.30048E-02 mylbfgs> Energy and RMS force= -1037.262998 0.5861003624E-02 after 1984 steps, step: 0.75886E-02 mylbfgs> Energy and RMS force= -1037.263030 0.5933201677E-02 after 1985 steps, step: 0.47571E-02 mylbfgs> Energy and RMS force= -1037.263059 0.3913152013E-02 after 1986 steps, step: 0.29747E-02 mylbfgs> Energy and RMS force= -1037.263098 0.3406966703E-02 after 1987 steps, step: 0.57296E-02 mylbfgs> Energy and RMS force= -1037.263126 0.4467156056E-02 after 1988 steps, step: 0.49868E-02 mylbfgs> Energy and RMS force= -1037.263160 0.4034548936E-02 after 1989 steps, step: 0.63658E-02 mylbfgs> Energy and RMS force= -1037.263184 0.3756665983E-02 after 1990 steps, step: 0.34754E-02 mylbfgs> Energy and RMS force= -1037.263207 0.3243866535E-02 after 1991 steps, step: 0.29661E-02 mylbfgs> Energy and RMS force= -1037.263232 0.3810627837E-02 after 1992 steps, step: 0.35999E-02 mylbfgs> Energy and RMS force= -1037.263258 0.4612132457E-02 after 1993 steps, step: 0.41224E-02 mylbfgs> Energy and RMS force= -1037.263284 0.3427746071E-02 after 1994 steps, step: 0.40590E-02 mylbfgs> Energy and RMS force= -1037.263318 0.3842652726E-02 after 1995 steps, step: 0.57784E-02 mylbfgs> Energy and RMS force= -1037.263347 0.5215922440E-02 after 1996 steps, step: 0.69969E-02 mylbfgs> Energy and RMS force= -1037.263383 0.4041235844E-02 after 1997 steps, step: 0.35547E-02 mylbfgs> Energy and RMS force= -1037.263421 0.4459912932E-02 after 1998 steps, step: 0.66056E-02 mylbfgs> Energy and RMS force= -1037.263449 0.4459714853E-02 after 1999 steps, step: 0.44369E-02 mylbfgs> Energy and RMS force= -1037.263475 0.3723563430E-02 after 2000 steps, step: 0.35520E-02 mylbfgs> Energy and RMS force= -1037.263514 0.3980917287E-02 after 2001 steps, step: 0.64859E-02 mylbfgs> Energy and RMS force= -1037.263539 0.5682878227E-02 after 2002 steps, step: 0.10307E-01 mylbfgs> Energy and RMS force= -1037.263565 0.3605125938E-02 after 2003 steps, step: 0.26069E-02 mylbfgs> Energy and RMS force= -1037.263594 0.2871810754E-02 after 2004 steps, step: 0.54196E-02 mylbfgs> Energy and RMS force= -1037.263612 0.3660749691E-02 after 2005 steps, step: 0.29009E-02 mylbfgs> Energy and RMS force= -1037.263637 0.3236156156E-02 after 2006 steps, step: 0.79666E-02 mylbfgs> Energy and RMS force= -1037.263656 0.4078656271E-02 after 2007 steps, step: 0.38840E-02 mylbfgs> Energy and RMS force= -1037.263675 0.2926564100E-02 after 2008 steps, step: 0.36643E-02 mylbfgs> Energy and RMS force= -1037.263696 0.2996230998E-02 after 2009 steps, step: 0.34006E-02 mylbfgs> Energy and RMS force= -1037.263721 0.4574578376E-02 after 2010 steps, step: 0.49828E-02 mylbfgs> Energy and RMS force= -1037.263747 0.3983531275E-02 after 2011 steps, step: 0.46400E-02 mylbfgs> Energy and RMS force= -1037.263773 0.3602919518E-02 after 2012 steps, step: 0.59041E-02 mylbfgs> Energy and RMS force= -1037.263794 0.6602926553E-02 after 2013 steps, step: 0.46102E-02 mylbfgs> Energy and RMS force= -1037.263814 0.3943344563E-02 after 2014 steps, step: 0.21481E-02 mylbfgs> Energy and RMS force= -1037.263831 0.3616315987E-02 after 2015 steps, step: 0.26593E-02 mylbfgs> Energy and RMS force= -1037.263862 0.4495675108E-02 after 2016 steps, step: 0.51039E-02 mylbfgs> Energy and RMS force= -1037.263868 0.9866316616E-02 after 2017 steps, step: 0.81631E-02 mylbfgs> Energy and RMS force= -1037.263896 0.3711674400E-02 after 2018 steps, step: 0.14718E-02 mylbfgs> Energy and RMS force= -1037.263912 0.2883919119E-02 after 2019 steps, step: 0.44404E-02 mylbfgs> Energy and RMS force= -1037.263930 0.3816808430E-02 after 2020 steps, step: 0.49042E-02 mylbfgs> Energy and RMS force= -1037.263955 0.3994718134E-02 after 2021 steps, step: 0.72892E-02 mylbfgs> Energy and RMS force= -1037.263972 0.7910287681E-02 after 2022 steps, step: 0.13983E-01 mylbfgs> Energy and RMS force= -1037.264000 0.4680967321E-02 after 2023 steps, step: 0.20833E-02 mylbfgs> Energy and RMS force= -1037.264014 0.2842532117E-02 after 2024 steps, step: 0.55808E-02 mylbfgs> Energy and RMS force= -1037.264027 0.2863766109E-02 after 2025 steps, step: 0.24965E-02 mylbfgs> Energy and RMS force= -1037.264050 0.4921761503E-02 after 2026 steps, step: 0.61385E-02 mylbfgs> Energy and RMS force= -1037.264067 0.6794117767E-02 after 2027 steps, step: 0.64403E-02 mylbfgs> Energy and RMS force= -1037.264086 0.2974884419E-02 after 2028 steps, step: 0.20641E-02 mylbfgs> Energy and RMS force= -1037.264098 0.3094061107E-02 after 2029 steps, step: 0.23534E-02 mylbfgs> Energy and RMS force= -1037.264113 0.3370087196E-02 after 2030 steps, step: 0.22269E-02 mylbfgs> Energy and RMS force= -1037.264141 0.4273978677E-02 after 2031 steps, step: 0.55385E-02 mylbfgs> Energy and RMS force= -1037.264132 0.1161309495E-01 after 2032 steps, step: 0.65672E-02 mylbfgs> Energy and RMS force= -1037.264172 0.2903868005E-02 after 2033 steps, step: 0.23661E-02 mylbfgs> Energy and RMS force= -1037.264180 0.2294763507E-02 after 2034 steps, step: 0.13748E-02 mylbfgs> Energy and RMS force= -1037.264196 0.4143886455E-02 after 2035 steps, step: 0.26125E-02 mylbfgs> Energy and RMS force= -1037.264210 0.6507341238E-02 after 2036 steps, step: 0.27926E-02 mylbfgs> Energy and RMS force= -1037.264226 0.3596828474E-02 after 2037 steps, step: 0.19313E-02 mylbfgs> Energy and RMS force= -1037.264244 0.3154850873E-02 after 2038 steps, step: 0.36079E-02 mylbfgs> Energy and RMS force= -1037.264258 0.3593278830E-02 after 2039 steps, step: 0.20940E-02 mylbfgs> Energy and RMS force= -1037.264293 0.5332132628E-02 after 2040 steps, step: 0.55032E-02 mylbfgs> Energy and RMS force= -1037.264279 0.1275821931E-01 after 2041 steps, step: 0.73740E-02 mylbfgs> Energy and RMS force= -1037.264326 0.2815263133E-02 after 2042 steps, step: 0.31862E-02 mylbfgs> Energy and RMS force= -1037.264334 0.2423517489E-02 after 2043 steps, step: 0.12479E-02 mylbfgs> Energy and RMS force= -1037.264353 0.3319125048E-02 after 2044 steps, step: 0.26062E-02 mylbfgs> Energy and RMS force= -1037.264375 0.3740883409E-02 after 2045 steps, step: 0.43223E-02 mylbfgs> Energy and RMS force= -1037.264371 0.1106751706E-01 after 2046 steps, step: 0.12093E-01 mylbfgs> Energy and RMS force= -1037.264411 0.3274801698E-02 after 2047 steps, step: 0.22342E-02 mylbfgs> Energy and RMS force= -1037.264420 0.2244837502E-02 after 2048 steps, step: 0.11173E-02 mylbfgs> Energy and RMS force= -1037.264434 0.3033310081E-02 after 2049 steps, step: 0.33805E-02 mylbfgs> Energy and RMS force= -1037.264452 0.5436176348E-02 after 2050 steps, step: 0.49398E-02 mylbfgs> Energy and RMS force= -1037.264470 0.3544798272E-02 after 2051 steps, step: 0.41170E-02 mylbfgs> Energy and RMS force= -1037.264483 0.2578976331E-02 after 2052 steps, step: 0.24368E-02 mylbfgs> Energy and RMS force= -1037.264495 0.3363657400E-02 after 2053 steps, step: 0.22829E-02 mylbfgs> Energy and RMS force= -1037.264507 0.4359436000E-02 after 2054 steps, step: 0.26818E-02 mylbfgs> Energy and RMS force= -1037.264523 0.3134165189E-02 after 2055 steps, step: 0.35527E-02 mylbfgs> Energy and RMS force= -1037.264540 0.2694799435E-02 after 2056 steps, step: 0.40630E-02 mylbfgs> Energy and RMS force= -1037.264557 0.3589740349E-02 after 2057 steps, step: 0.38680E-02 mylbfgs> Energy and RMS force= -1037.264577 0.5462001877E-02 after 2058 steps, step: 0.53677E-02 mylbfgs> Energy and RMS force= -1037.264595 0.3957679856E-02 after 2059 steps, step: 0.29203E-02 mylbfgs> Energy and RMS force= -1037.264610 0.3027370160E-02 after 2060 steps, step: 0.26779E-02 mylbfgs> Energy and RMS force= -1037.264627 0.3480863634E-02 after 2061 steps, step: 0.26214E-02 mylbfgs> Energy and RMS force= -1037.264643 0.6551369980E-02 after 2062 steps, step: 0.54886E-02 mylbfgs> Energy and RMS force= -1037.264662 0.3592019960E-02 after 2063 steps, step: 0.28809E-02 mylbfgs> Energy and RMS force= -1037.264677 0.2972926203E-02 after 2064 steps, step: 0.38103E-02 mylbfgs> Energy and RMS force= -1037.264691 0.3491739167E-02 after 2065 steps, step: 0.35780E-02 mylbfgs> Energy and RMS force= -1037.264705 0.7551134503E-02 after 2066 steps, step: 0.74444E-02 mylbfgs> Energy and RMS force= -1037.264725 0.3423295412E-02 after 2067 steps, step: 0.32718E-02 mylbfgs> Energy and RMS force= -1037.264738 0.2989260708E-02 after 2068 steps, step: 0.18903E-02 mylbfgs> Energy and RMS force= -1037.264754 0.3508617840E-02 after 2069 steps, step: 0.41716E-02 mylbfgs> Energy and RMS force= -1037.264776 0.4750594954E-02 after 2070 steps, step: 0.61514E-02 mylbfgs> Energy and RMS force= -1037.264792 0.6493971201E-02 after 2071 steps, step: 0.10615E-01 mylbfgs> Energy and RMS force= -1037.264811 0.2838731240E-02 after 2072 steps, step: 0.18151E-02 mylbfgs> Energy and RMS force= -1037.264824 0.3150113124E-02 after 2073 steps, step: 0.25277E-02 mylbfgs> Energy and RMS force= -1037.264838 0.3642382913E-02 after 2074 steps, step: 0.29944E-02 mylbfgs> Energy and RMS force= -1037.264851 0.8950278653E-02 after 2075 steps, step: 0.69544E-02 mylbfgs> Energy and RMS force= -1037.264874 0.2947819702E-02 after 2076 steps, step: 0.32472E-02 mylbfgs> Energy and RMS force= -1037.264882 0.2293994556E-02 after 2077 steps, step: 0.15060E-02 mylbfgs> Energy and RMS force= -1037.264894 0.3134514436E-02 after 2078 steps, step: 0.29287E-02 mylbfgs> Energy and RMS force= -1037.264905 0.5779384568E-02 after 2079 steps, step: 0.40599E-02 mylbfgs> Energy and RMS force= -1037.264918 0.3277116136E-02 after 2080 steps, step: 0.30973E-02 mylbfgs> Energy and RMS force= -1037.264931 0.2293088351E-02 after 2081 steps, step: 0.38388E-02 mylbfgs> Energy and RMS force= -1037.264940 0.2806631180E-02 after 2082 steps, step: 0.29659E-02 mylbfgs> Energy and RMS force= -1037.264951 0.4734141350E-02 after 2083 steps, step: 0.48289E-02 mylbfgs> Energy and RMS force= -1037.264964 0.3084537045E-02 after 2084 steps, step: 0.31834E-02 mylbfgs> Energy and RMS force= -1037.264975 0.2485159901E-02 after 2085 steps, step: 0.19171E-02 mylbfgs> Energy and RMS force= -1037.264986 0.3794994588E-02 after 2086 steps, step: 0.26231E-02 mylbfgs> Energy and RMS force= -1037.264995 0.3570614140E-02 after 2087 steps, step: 0.24447E-02 mylbfgs> Energy and RMS force= -1037.265005 0.2929179213E-02 after 2088 steps, step: 0.18629E-02 mylbfgs> Energy and RMS force= -1037.265020 0.4871798919E-02 after 2089 steps, step: 0.52114E-02 mylbfgs> Energy and RMS force= -1037.265030 0.4041741899E-02 after 2090 steps, step: 0.25542E-02 mylbfgs> Energy and RMS force= -1037.265038 0.3089969111E-02 after 2091 steps, step: 0.11678E-02 mylbfgs> Energy and RMS force= -1037.265059 0.2935070911E-02 after 2092 steps, step: 0.47659E-02 mylbfgs> Energy and RMS force= -1037.265067 0.4873501105E-02 after 2093 steps, step: 0.33801E-02 mylbfgs> Energy and RMS force= -1037.265077 0.3287022799E-02 after 2094 steps, step: 0.21155E-02 mylbfgs> Energy and RMS force= -1037.265095 0.2509159288E-02 after 2095 steps, step: 0.48818E-02 mylbfgs> Energy and RMS force= -1037.265104 0.2803439221E-02 after 2096 steps, step: 0.27332E-02 mylbfgs> Energy and RMS force= -1037.265112 0.7439476874E-02 after 2097 steps, step: 0.68011E-02 mylbfgs> Energy and RMS force= -1037.265129 0.2665386520E-02 after 2098 steps, step: 0.93497E-03 mylbfgs> Energy and RMS force= -1037.265136 0.2327408583E-02 after 2099 steps, step: 0.10867E-02 mylbfgs> Energy and RMS force= -1037.265148 0.2806844859E-02 after 2100 steps, step: 0.30235E-02 mylbfgs> Energy and RMS force= -1037.265154 0.6886363577E-02 after 2101 steps, step: 0.47074E-02 mylbfgs> Energy and RMS force= -1037.265168 0.2954446258E-02 after 2102 steps, step: 0.16463E-02 mylbfgs> Energy and RMS force= -1037.265177 0.2161602971E-02 after 2103 steps, step: 0.20753E-02 mylbfgs> Energy and RMS force= -1037.265186 0.2813442507E-02 after 2104 steps, step: 0.24352E-02 mylbfgs> Energy and RMS force= -1037.265200 0.3735057338E-02 after 2105 steps, step: 0.31205E-02 mylbfgs> Energy and RMS force= -1037.265209 0.5446909156E-02 after 2106 steps, step: 0.52477E-02 mylbfgs> Energy and RMS force= -1037.265221 0.2138690401E-02 after 2107 steps, step: 0.16630E-02 mylbfgs> Energy and RMS force= -1037.265228 0.2334163065E-02 after 2108 steps, step: 0.16670E-02 mylbfgs> Energy and RMS force= -1037.265236 0.2871515072E-02 after 2109 steps, step: 0.20405E-02 mylbfgs> Energy and RMS force= -1037.265252 0.4636066633E-02 after 2110 steps, step: 0.55005E-02 mylbfgs> Energy and RMS force= -1037.265264 0.4279710542E-02 after 2111 steps, step: 0.72876E-02 mylbfgs> Energy and RMS force= -1037.265275 0.2212572313E-02 after 2112 steps, step: 0.12648E-02 mylbfgs> Energy and RMS force= -1037.265285 0.2658946139E-02 after 2113 steps, step: 0.24295E-02 mylbfgs> Energy and RMS force= -1037.265294 0.3587806201E-02 after 2114 steps, step: 0.25561E-02 mylbfgs> Energy and RMS force= -1037.265309 0.3838326547E-02 after 2115 steps, step: 0.57260E-02 mylbfgs> Energy and RMS force= -1037.265322 0.3146642556E-02 after 2116 steps, step: 0.43184E-02 mylbfgs> Energy and RMS force= -1037.265333 0.2753922291E-02 after 2117 steps, step: 0.25479E-02 mylbfgs> Energy and RMS force= -1037.265344 0.3221207972E-02 after 2118 steps, step: 0.23698E-02 mylbfgs> Energy and RMS force= -1037.265356 0.3975779308E-02 after 2119 steps, step: 0.34698E-02 mylbfgs> Energy and RMS force= -1037.265367 0.3251865582E-02 after 2120 steps, step: 0.37878E-02 mylbfgs> Energy and RMS force= -1037.265376 0.2291199371E-02 after 2121 steps, step: 0.25972E-02 mylbfgs> Energy and RMS force= -1037.265385 0.2476740284E-02 after 2122 steps, step: 0.24320E-02 mylbfgs> Energy and RMS force= -1037.265396 0.3558028518E-02 after 2123 steps, step: 0.37642E-02 mylbfgs> Energy and RMS force= -1037.265406 0.3376722541E-02 after 2124 steps, step: 0.49486E-02 mylbfgs> Energy and RMS force= -1037.265414 0.2140551449E-02 after 2125 steps, step: 0.10751E-02 mylbfgs> Energy and RMS force= -1037.265421 0.2324888528E-02 after 2126 steps, step: 0.13436E-02 mylbfgs> Energy and RMS force= -1037.265427 0.3069882825E-02 after 2127 steps, step: 0.18960E-02 mylbfgs> Energy and RMS force= -1037.265436 0.2240583031E-02 after 2128 steps, step: 0.28095E-02 mylbfgs> Energy and RMS force= -1037.265445 0.2111750161E-02 after 2129 steps, step: 0.34399E-02 mylbfgs> Energy and RMS force= -1037.265451 0.4475231472E-02 after 2130 steps, step: 0.38413E-02 mylbfgs> Energy and RMS force= -1037.265459 0.2282789358E-02 after 2131 steps, step: 0.10405E-02 mylbfgs> Energy and RMS force= -1037.265465 0.2012640013E-02 after 2132 steps, step: 0.17739E-02 mylbfgs> Energy and RMS force= -1037.265473 0.2361676756E-02 after 2133 steps, step: 0.25370E-02 mylbfgs> Energy and RMS force= -1037.265481 0.3753612327E-02 after 2134 steps, step: 0.36165E-02 mylbfgs> Energy and RMS force= -1037.265491 0.2384371718E-02 after 2135 steps, step: 0.34688E-02 mylbfgs> Energy and RMS force= -1037.265499 0.1902700934E-02 after 2136 steps, step: 0.20882E-02 mylbfgs> Energy and RMS force= -1037.265507 0.3276651785E-02 after 2137 steps, step: 0.32235E-02 mylbfgs> Energy and RMS force= -1037.265514 0.2857673579E-02 after 2138 steps, step: 0.20746E-02 mylbfgs> Energy and RMS force= -1037.265519 0.2214326612E-02 after 2139 steps, step: 0.94183E-03 mylbfgs> Energy and RMS force= -1037.265529 0.2955745483E-02 after 2140 steps, step: 0.29353E-02 mylbfgs> Energy and RMS force= -1037.265534 0.3199367120E-02 after 2141 steps, step: 0.20249E-02 mylbfgs> Energy and RMS force= -1037.265538 0.2399619322E-02 after 2142 steps, step: 0.97870E-03 mylbfgs> Energy and RMS force= -1037.265550 0.2138854529E-02 after 2143 steps, step: 0.42047E-02 mylbfgs> Energy and RMS force= -1037.265555 0.2800736079E-02 after 2144 steps, step: 0.22013E-02 mylbfgs> Energy and RMS force= -1037.265562 0.2578812474E-02 after 2145 steps, step: 0.21620E-02 mylbfgs> Energy and RMS force= -1037.265572 0.5082626610E-02 after 2146 steps, step: 0.53591E-02 mylbfgs> Energy and RMS force= -1037.265582 0.2540765882E-02 after 2147 steps, step: 0.28017E-02 mylbfgs> Energy and RMS force= -1037.265588 0.2049441921E-02 after 2148 steps, step: 0.80901E-03 mylbfgs> Energy and RMS force= -1037.265598 0.2855925241E-02 after 2149 steps, step: 0.27755E-02 mylbfgs> Energy and RMS force= -1037.265604 0.4502084259E-02 after 2150 steps, step: 0.49011E-02 mylbfgs> Energy and RMS force= -1037.265611 0.2453253537E-02 after 2151 steps, step: 0.14231E-02 mylbfgs> Energy and RMS force= -1037.265620 0.1981660593E-02 after 2152 steps, step: 0.40451E-02 mylbfgs> Energy and RMS force= -1037.265626 0.2322832239E-02 after 2153 steps, step: 0.29866E-02 mylbfgs> Energy and RMS force= -1037.265640 0.2894666441E-02 after 2154 steps, step: 0.66200E-02 mylbfgs> Energy and RMS force= -1037.265610 0.1333787472E-01 after 2155 steps, step: 0.12051E-01 mylbfgs> Energy and RMS force= -1037.265654 0.1933848298E-02 after 2156 steps, step: 0.55800E-02 mylbfgs> Energy and RMS force= -1037.265657 0.1573427396E-02 after 2157 steps, step: 0.58299E-03 mylbfgs> Energy and RMS force= -1037.265666 0.2189447725E-02 after 2158 steps, step: 0.17582E-02 mylbfgs> Energy and RMS force= -1037.265671 0.4245727291E-02 after 2159 steps, step: 0.30787E-02 mylbfgs> Energy and RMS force= -1037.265679 0.2325894735E-02 after 2160 steps, step: 0.32449E-02 mylbfgs> Energy and RMS force= -1037.265687 0.1664464540E-02 after 2161 steps, step: 0.41333E-02 mylbfgs> Energy and RMS force= -1037.265692 0.2008509829E-02 after 2162 steps, step: 0.28689E-02 mylbfgs> Energy and RMS force= -1037.265697 0.4176168206E-02 after 2163 steps, step: 0.44318E-02 mylbfgs> Energy and RMS force= -1037.265704 0.2031715089E-02 after 2164 steps, step: 0.12292E-02 mylbfgs> Energy and RMS force= -1037.265709 0.1879435733E-02 after 2165 steps, step: 0.18302E-02 mylbfgs> Energy and RMS force= -1037.265715 0.2220218877E-02 after 2166 steps, step: 0.22995E-02 mylbfgs> Energy and RMS force= -1037.265723 0.4142761612E-02 after 2167 steps, step: 0.52296E-02 mylbfgs> Energy and RMS force= -1037.265732 0.2453461425E-02 after 2168 steps, step: 0.48936E-02 mylbfgs> Energy and RMS force= -1037.265740 0.2087456583E-02 after 2169 steps, step: 0.40690E-02 mylbfgs> Energy and RMS force= -1037.265748 0.3481307943E-02 after 2170 steps, step: 0.58345E-02 mylbfgs> Energy and RMS force= -1037.265756 0.2871172846E-02 after 2171 steps, step: 0.30513E-02 mylbfgs> Energy and RMS force= -1037.265765 0.2638257413E-02 after 2172 steps, step: 0.23178E-02 mylbfgs> Energy and RMS force= -1037.265778 0.3134645391E-02 after 2173 steps, step: 0.45884E-02 mylbfgs> Energy and RMS force= -1037.265781 0.5714701241E-02 after 2174 steps, step: 0.59192E-02 mylbfgs> Energy and RMS force= -1037.265790 0.2364966950E-02 after 2175 steps, step: 0.91016E-03 mylbfgs> Energy and RMS force= -1037.265796 0.1889997147E-02 after 2176 steps, step: 0.14224E-02 mylbfgs> Energy and RMS force= -1037.265803 0.2392834696E-02 after 2177 steps, step: 0.34059E-02 mylbfgs> Energy and RMS force= -1037.265812 0.2471132774E-02 after 2178 steps, step: 0.42683E-02 mylbfgs> Energy and RMS force= -1037.265813 0.8616713254E-02 after 2179 steps, step: 0.87533E-02 mylbfgs> Energy and RMS force= -1037.265831 0.2227968991E-02 after 2180 steps, step: 0.13745E-02 mylbfgs> Energy and RMS force= -1037.265835 0.1596466551E-02 after 2181 steps, step: 0.91742E-03 mylbfgs> Energy and RMS force= -1037.265842 0.1945361243E-02 after 2182 steps, step: 0.14776E-02 mylbfgs> Energy and RMS force= -1037.265850 0.2831637210E-02 after 2183 steps, step: 0.24150E-02 mylbfgs> Energy and RMS force= -1037.265859 0.3166032190E-02 after 2184 steps, step: 0.55437E-02 mylbfgs> Energy and RMS force= -1037.265865 0.2044230923E-02 after 2185 steps, step: 0.20196E-02 mylbfgs> Energy and RMS force= -1037.265871 0.2074421118E-02 after 2186 steps, step: 0.12991E-02 mylbfgs> Energy and RMS force= -1037.265876 0.2497053797E-02 after 2187 steps, step: 0.20015E-02 mylbfgs> Energy and RMS force= -1037.265885 0.2676998783E-02 after 2188 steps, step: 0.42265E-02 mylbfgs> Energy and RMS force= -1037.265892 0.2337164628E-02 after 2189 steps, step: 0.22938E-02 mylbfgs> Energy and RMS force= -1037.265898 0.2195483130E-02 after 2190 steps, step: 0.24893E-02 mylbfgs> Energy and RMS force= -1037.265905 0.2186459822E-02 after 2191 steps, step: 0.20868E-02 mylbfgs> Energy and RMS force= -1037.265914 0.2770356745E-02 after 2192 steps, step: 0.31890E-02 mylbfgs> Energy and RMS force= -1037.265919 0.3197189435E-02 after 2193 steps, step: 0.27930E-02 mylbfgs> Energy and RMS force= -1037.265924 0.1852476145E-02 after 2194 steps, step: 0.12654E-02 mylbfgs> Energy and RMS force= -1037.265930 0.1718769068E-02 after 2195 steps, step: 0.10366E-02 mylbfgs> Energy and RMS force= -1037.265937 0.1928841611E-02 after 2196 steps, step: 0.17664E-02 mylbfgs> Energy and RMS force= -1037.265946 0.3242504920E-02 after 2197 steps, step: 0.30727E-02 mylbfgs> Energy and RMS force= -1037.265950 0.3918377936E-02 after 2198 steps, step: 0.37878E-02 mylbfgs> Energy and RMS force= -1037.265956 0.1525021525E-02 after 2199 steps, step: 0.70378E-03 mylbfgs> Energy and RMS force= -1037.265959 0.1533128735E-02 after 2200 steps, step: 0.50442E-03 mylbfgs> Energy and RMS force= -1037.265964 0.2105258975E-02 after 2201 steps, step: 0.12528E-02 mylbfgs> Energy and RMS force= -1037.265969 0.4520772740E-02 after 2202 steps, step: 0.32714E-02 mylbfgs> Energy and RMS force= -1037.265976 0.1892708524E-02 after 2203 steps, step: 0.11711E-02 mylbfgs> Energy and RMS force= -1037.265981 0.1623174954E-02 after 2204 steps, step: 0.13314E-02 mylbfgs> Energy and RMS force= -1037.265986 0.2208608356E-02 after 2205 steps, step: 0.19349E-02 mylbfgs> Energy and RMS force= -1037.265990 0.4676861731E-02 after 2206 steps, step: 0.35634E-02 mylbfgs> Energy and RMS force= -1037.265997 0.2181485560E-02 after 2207 steps, step: 0.83015E-03 mylbfgs> Energy and RMS force= -1037.266003 0.1807748278E-02 after 2208 steps, step: 0.11802E-02 mylbfgs> Energy and RMS force= -1037.266008 0.2141181962E-02 after 2209 steps, step: 0.14195E-02 mylbfgs> Energy and RMS force= -1037.266018 0.2287357281E-02 after 2210 steps, step: 0.28737E-02 mylbfgs> Energy and RMS force= -1037.266002 0.1145339837E-01 after 2211 steps, step: 0.65628E-02 mylbfgs> Energy and RMS force= -1037.266031 0.1972779717E-02 after 2212 steps, step: 0.18041E-02 mylbfgs> Energy and RMS force= -1037.266034 0.1449527915E-02 after 2213 steps, step: 0.46325E-03 mylbfgs> Energy and RMS force= -1037.266040 0.1794623437E-02 after 2214 steps, step: 0.19366E-02 mylbfgs> Energy and RMS force= -1037.266047 0.2277945270E-02 after 2215 steps, step: 0.20115E-02 mylbfgs> Energy and RMS force= -1037.266050 0.5556116581E-02 after 2216 steps, step: 0.63434E-02 mylbfgs> Energy and RMS force= -1037.266060 0.1643472173E-02 after 2217 steps, step: 0.83373E-03 mylbfgs> Energy and RMS force= -1037.266063 0.1578009821E-02 after 2218 steps, step: 0.54812E-03 mylbfgs> Energy and RMS force= -1037.266069 0.2013509691E-02 after 2219 steps, step: 0.19703E-02 mylbfgs> Energy and RMS force= -1037.266071 0.5138269290E-02 after 2220 steps, step: 0.34807E-02 mylbfgs> Energy and RMS force= -1037.266079 0.1778429399E-02 after 2221 steps, step: 0.12251E-02 mylbfgs> Energy and RMS force= -1037.266082 0.1315441489E-02 after 2222 steps, step: 0.10058E-02 mylbfgs> Energy and RMS force= -1037.266086 0.1540745001E-02 after 2223 steps, step: 0.16566E-02 mylbfgs> Energy and RMS force= -1037.266091 0.1660056731E-02 after 2224 steps, step: 0.16652E-02 mylbfgs> Energy and RMS force= -1037.266084 0.7281288203E-02 after 2225 steps, step: 0.33655E-02 mylbfgs> Energy and RMS force= -1037.266098 0.1344749910E-02 after 2226 steps, step: 0.11196E-02 mylbfgs> Energy and RMS force= -1037.266099 0.1041400581E-02 after 2227 steps, step: 0.41116E-03 mylbfgs> Energy and RMS force= -1037.266103 0.1591522588E-02 after 2228 steps, step: 0.10615E-02 mylbfgs> Energy and RMS force= -1037.266104 0.3608728782E-02 after 2229 steps, step: 0.15848E-02 mylbfgs> Energy and RMS force= -1037.266108 0.1685058519E-02 after 2230 steps, step: 0.61398E-03 mylbfgs> Energy and RMS force= -1037.266111 0.1318713134E-02 after 2231 steps, step: 0.16443E-02 mylbfgs> Energy and RMS force= -1037.266114 0.1621367359E-02 after 2232 steps, step: 0.16018E-02 mylbfgs> Energy and RMS force= -1037.266119 0.1783930029E-02 after 2233 steps, step: 0.24363E-02 mylbfgs> Energy and RMS force= -1037.266121 0.5638973854E-02 after 2234 steps, step: 0.45499E-02 mylbfgs> Energy and RMS force= -1037.266129 0.1617663072E-02 after 2235 steps, step: 0.77310E-03 mylbfgs> Energy and RMS force= -1037.266132 0.1106385400E-02 after 2236 steps, step: 0.53700E-03 mylbfgs> Energy and RMS force= -1037.266136 0.1529731680E-02 after 2237 steps, step: 0.10250E-02 mylbfgs> Energy and RMS force= -1037.266138 0.3647591461E-02 after 2238 steps, step: 0.21632E-02 mylbfgs> Energy and RMS force= -1037.266142 0.1830339913E-02 after 2239 steps, step: 0.93084E-03 mylbfgs> Energy and RMS force= -1037.266146 0.1240558457E-02 after 2240 steps, step: 0.17664E-02 mylbfgs> Energy and RMS force= -1037.266149 0.1446270553E-02 after 2241 steps, step: 0.14996E-02 mylbfgs> Energy and RMS force= -1037.266154 0.2042111790E-02 after 2242 steps, step: 0.18685E-02 mylbfgs> Energy and RMS force= -1037.266155 0.3352687393E-02 after 2243 steps, step: 0.31478E-02 mylbfgs> Energy and RMS force= -1037.266160 0.1103749535E-02 after 2244 steps, step: 0.95096E-03 mylbfgs> Energy and RMS force= -1037.266161 0.1117357724E-02 after 2245 steps, step: 0.58399E-03 mylbfgs> Energy and RMS force= -1037.266164 0.1458685794E-02 after 2246 steps, step: 0.62394E-03 mylbfgs> Energy and RMS force= -1037.266165 0.4009625160E-02 after 2247 steps, step: 0.16852E-02 mylbfgs> Energy and RMS force= -1037.266169 0.1388846092E-02 after 2248 steps, step: 0.68054E-03 mylbfgs> Energy and RMS force= -1037.266171 0.1025638224E-02 after 2249 steps, step: 0.83799E-03 mylbfgs> Energy and RMS force= -1037.266173 0.1264572872E-02 after 2250 steps, step: 0.12653E-02 mylbfgs> Energy and RMS force= -1037.266176 0.1613260247E-02 after 2251 steps, step: 0.13726E-02 mylbfgs> Energy and RMS force= -1037.266178 0.2898889016E-02 after 2252 steps, step: 0.30449E-02 mylbfgs> Energy and RMS force= -1037.266181 0.1101451694E-02 after 2253 steps, step: 0.66543E-03 mylbfgs> Energy and RMS force= -1037.266183 0.1143643781E-02 after 2254 steps, step: 0.56331E-03 mylbfgs> Energy and RMS force= -1037.266185 0.1381004067E-02 after 2255 steps, step: 0.90999E-03 mylbfgs> Energy and RMS force= -1037.266189 0.2177544113E-02 after 2256 steps, step: 0.22048E-02 mylbfgs> Energy and RMS force= -1037.266192 0.1969191933E-02 after 2257 steps, step: 0.35289E-02 mylbfgs> Energy and RMS force= -1037.266195 0.1090896011E-02 after 2258 steps, step: 0.84169E-03 mylbfgs> Energy and RMS force= -1037.266197 0.1344919842E-02 after 2259 steps, step: 0.14894E-02 mylbfgs> Energy and RMS force= -1037.266200 0.1714952508E-02 after 2260 steps, step: 0.15719E-02 mylbfgs> Energy and RMS force= -1037.266204 0.2054649163E-02 after 2261 steps, step: 0.37845E-02 mylbfgs> Energy and RMS force= -1037.266208 0.1619145583E-02 after 2262 steps, step: 0.14002E-02 mylbfgs> Energy and RMS force= -1037.266212 0.1679023538E-02 after 2263 steps, step: 0.97194E-03 mylbfgs> Energy and RMS force= -1037.266216 0.2344999873E-02 after 2264 steps, step: 0.13584E-02 mylbfgs> Energy and RMS force= -1037.266221 0.2029695759E-02 after 2265 steps, step: 0.18531E-02 mylbfgs> Energy and RMS force= -1037.266226 0.1699576674E-02 after 2266 steps, step: 0.22308E-02 mylbfgs> Energy and RMS force= -1037.266231 0.2598654169E-02 after 2267 steps, step: 0.33074E-02 mylbfgs> Energy and RMS force= -1037.266236 0.2540464900E-02 after 2268 steps, step: 0.25068E-02 mylbfgs> Energy and RMS force= -1037.266240 0.1952915214E-02 after 2269 steps, step: 0.77879E-03 mylbfgs> Energy and RMS force= -1037.266247 0.2081126674E-02 after 2270 steps, step: 0.16716E-02 mylbfgs> Energy and RMS force= -1037.266251 0.2582722966E-02 after 2271 steps, step: 0.21773E-02 mylbfgs> Energy and RMS force= -1037.266255 0.2074173090E-02 after 2272 steps, step: 0.95662E-03 mylbfgs> Energy and RMS force= -1037.266264 0.2169707336E-02 after 2273 steps, step: 0.49167E-02 mylbfgs> Energy and RMS force= -1037.266266 0.3506953147E-02 after 2274 steps, step: 0.33234E-02 mylbfgs> Energy and RMS force= -1037.266269 0.1785452034E-02 after 2275 steps, step: 0.12088E-02 mylbfgs> Energy and RMS force= -1037.266273 0.1277987435E-02 after 2276 steps, step: 0.10109E-02 mylbfgs> Energy and RMS force= -1037.266277 0.1661040067E-02 after 2277 steps, step: 0.14096E-02 mylbfgs> Energy and RMS force= -1037.266282 0.1637296607E-02 after 2278 steps, step: 0.24306E-02 mylbfgs> Energy and RMS force= -1037.266286 0.3474490876E-02 after 2279 steps, step: 0.38790E-02 mylbfgs> Energy and RMS force= -1037.266292 0.1790984320E-02 after 2280 steps, step: 0.28270E-02 mylbfgs> Energy and RMS force= -1037.266295 0.1135226442E-02 after 2281 steps, step: 0.70744E-03 mylbfgs> Energy and RMS force= -1037.266298 0.1208551874E-02 after 2282 steps, step: 0.10087E-02 mylbfgs> Energy and RMS force= -1037.266301 0.2285585218E-02 after 2283 steps, step: 0.16227E-02 mylbfgs> Energy and RMS force= -1037.266306 0.1771440643E-02 after 2284 steps, step: 0.17942E-02 mylbfgs> Energy and RMS force= -1037.266311 0.2374780005E-02 after 2285 steps, step: 0.33586E-02 mylbfgs> Energy and RMS force= -1037.266315 0.2199989982E-02 after 2286 steps, step: 0.24528E-02 mylbfgs> Energy and RMS force= -1037.266317 0.1409673318E-02 after 2287 steps, step: 0.48192E-03 mylbfgs> Energy and RMS force= -1037.266322 0.1341027467E-02 after 2288 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1037.266326 0.1829463384E-02 after 2289 steps, step: 0.16741E-02 mylbfgs> Energy and RMS force= -1037.266329 0.3426161186E-02 after 2290 steps, step: 0.40619E-02 mylbfgs> Energy and RMS force= -1037.266334 0.1370460528E-02 after 2291 steps, step: 0.10050E-02 mylbfgs> Energy and RMS force= -1037.266336 0.1274562303E-02 after 2292 steps, step: 0.79971E-03 mylbfgs> Energy and RMS force= -1037.266340 0.1536659341E-02 after 2293 steps, step: 0.16401E-02 mylbfgs> Energy and RMS force= -1037.266342 0.3157020063E-02 after 2294 steps, step: 0.24690E-02 mylbfgs> Energy and RMS force= -1037.266346 0.1333926163E-02 after 2295 steps, step: 0.13340E-02 mylbfgs> Energy and RMS force= -1037.266348 0.1034390176E-02 after 2296 steps, step: 0.78646E-03 mylbfgs> Energy and RMS force= -1037.266350 0.1307273576E-02 after 2297 steps, step: 0.10350E-02 mylbfgs> Energy and RMS force= -1037.266353 0.2008843771E-02 after 2298 steps, step: 0.16796E-02 mylbfgs> Energy and RMS force= -1037.266356 0.1434086240E-02 after 2299 steps, step: 0.20882E-02 mylbfgs> Energy and RMS force= -1037.266358 0.1031272040E-02 after 2300 steps, step: 0.72803E-03 mylbfgs> Energy and RMS force= -1037.266361 0.1541784213E-02 after 2301 steps, step: 0.14398E-02 mylbfgs> Energy and RMS force= -1037.266363 0.1885356202E-02 after 2302 steps, step: 0.10741E-02 mylbfgs> Energy and RMS force= -1037.266365 0.1319331335E-02 after 2303 steps, step: 0.82743E-03 mylbfgs> Energy and RMS force= -1037.266368 0.1340897984E-02 after 2304 steps, step: 0.23316E-02 mylbfgs> Energy and RMS force= -1037.266370 0.1669414514E-02 after 2305 steps, step: 0.11013E-02 mylbfgs> Energy and RMS force= -1037.266372 0.1439739107E-02 after 2306 steps, step: 0.74904E-03 mylbfgs> Energy and RMS force= -1037.266376 0.2399395697E-02 after 2307 steps, step: 0.27091E-02 mylbfgs> Energy and RMS force= -1037.266378 0.1904920717E-02 after 2308 steps, step: 0.11982E-02 mylbfgs> Energy and RMS force= -1037.266379 0.1100919251E-02 after 2309 steps, step: 0.44304E-03 mylbfgs> Energy and RMS force= -1037.266382 0.9011025051E-03 after 2310 steps, step: 0.48476E-03 mylbfgs> Energy and RMS force= -1037.266384 0.1193870693E-02 after 2311 steps, step: 0.92009E-03 mylbfgs> Energy and RMS force= -1037.266385 0.2948161616E-02 after 2312 steps, step: 0.19759E-02 mylbfgs> Energy and RMS force= -1037.266388 0.1108263972E-02 after 2313 steps, step: 0.93674E-03 mylbfgs> Energy and RMS force= -1037.266389 0.8815947516E-03 after 2314 steps, step: 0.75516E-03 mylbfgs> Energy and RMS force= -1037.266391 0.1114914114E-02 after 2315 steps, step: 0.11856E-02 mylbfgs> Energy and RMS force= -1037.266393 0.1211847798E-02 after 2316 steps, step: 0.15637E-02 mylbfgs> Energy and RMS force= -1037.266390 0.5149897209E-02 after 2317 steps, step: 0.35982E-02 mylbfgs> Energy and RMS force= -1037.266397 0.9418463598E-03 after 2318 steps, step: 0.79665E-03 mylbfgs> Energy and RMS force= -1037.266398 0.7528621459E-03 after 2319 steps, step: 0.24128E-03 mylbfgs> Energy and RMS force= -1037.266400 0.9818043089E-03 after 2320 steps, step: 0.99472E-03 mylbfgs> Energy and RMS force= -1037.266402 0.1677299993E-02 after 2321 steps, step: 0.15884E-02 mylbfgs> Energy and RMS force= -1037.266404 0.1117921722E-02 after 2322 steps, step: 0.23612E-02 mylbfgs> Energy and RMS force= -1037.266406 0.1005737566E-02 after 2323 steps, step: 0.17105E-02 mylbfgs> Energy and RMS force= -1037.266408 0.1525348934E-02 after 2324 steps, step: 0.23337E-02 mylbfgs> Energy and RMS force= -1037.266410 0.1137873421E-02 after 2325 steps, step: 0.63858E-03 mylbfgs> Energy and RMS force= -1037.266412 0.1100641788E-02 after 2326 steps, step: 0.68012E-03 mylbfgs> Energy and RMS force= -1037.266414 0.1508814515E-02 after 2327 steps, step: 0.10143E-02 mylbfgs> Energy and RMS force= -1037.266415 0.1403590648E-02 after 2328 steps, step: 0.12313E-02 mylbfgs> Energy and RMS force= -1037.266417 0.9907022485E-03 after 2329 steps, step: 0.58430E-03 mylbfgs> Energy and RMS force= -1037.266419 0.9836254510E-03 after 2330 steps, step: 0.14210E-02 mylbfgs> Energy and RMS force= -1037.266421 0.1159558609E-02 after 2331 steps, step: 0.73446E-03 mylbfgs> Energy and RMS force= -1037.266422 0.1003510686E-02 after 2332 steps, step: 0.13142E-02 mylbfgs> Energy and RMS force= -1037.266424 0.1144907476E-02 after 2333 steps, step: 0.86533E-03 mylbfgs> Energy and RMS force= -1037.266425 0.8668489699E-03 after 2334 steps, step: 0.37066E-03 mylbfgs> Energy and RMS force= -1037.266426 0.8873911051E-03 after 2335 steps, step: 0.43782E-03 mylbfgs> Energy and RMS force= -1037.266427 0.1253636481E-02 after 2336 steps, step: 0.78789E-03 mylbfgs> Energy and RMS force= -1037.266428 0.8047452236E-03 after 2337 steps, step: 0.58113E-03 mylbfgs> Energy and RMS force= -1037.266429 0.7895447920E-03 after 2338 steps, step: 0.90929E-03 mylbfgs> Energy and RMS force= -1037.266430 0.9166804505E-03 after 2339 steps, step: 0.73685E-03 mylbfgs> Energy and RMS force= -1037.266431 0.1291858597E-02 after 2340 steps, step: 0.14545E-02 mylbfgs> Energy and RMS force= -1037.266433 0.8819871471E-03 after 2341 steps, step: 0.86160E-03 mylbfgs> Energy and RMS force= -1037.266434 0.7924546147E-03 after 2342 steps, step: 0.67146E-03 mylbfgs> Energy and RMS force= -1037.266435 0.9472015673E-03 after 2343 steps, step: 0.92985E-03 mylbfgs> Energy and RMS force= -1037.266436 0.1299263664E-02 after 2344 steps, step: 0.12437E-02 mylbfgs> Energy and RMS force= -1037.266437 0.8541932877E-03 after 2345 steps, step: 0.69041E-03 mylbfgs> Energy and RMS force= -1037.266439 0.8217203960E-03 after 2346 steps, step: 0.11070E-02 mylbfgs> Energy and RMS force= -1037.266440 0.1073403754E-02 after 2347 steps, step: 0.78842E-03 mylbfgs> Energy and RMS force= -1037.266441 0.9035738586E-03 after 2348 steps, step: 0.10126E-02 mylbfgs> Energy and RMS force= -1037.266443 0.1114349160E-02 after 2349 steps, step: 0.14027E-02 mylbfgs> Energy and RMS force= -1037.266445 0.1127192421E-02 after 2350 steps, step: 0.13087E-02 mylbfgs> Energy and RMS force= -1037.266446 0.8860396779E-03 after 2351 steps, step: 0.84434E-03 mylbfgs> Energy and RMS force= -1037.266448 0.8690206479E-03 after 2352 steps, step: 0.14591E-02 mylbfgs> Energy and RMS force= -1037.266449 0.1517383012E-02 after 2353 steps, step: 0.20940E-02 mylbfgs> Energy and RMS force= -1037.266451 0.9368870716E-03 after 2354 steps, step: 0.17459E-02 mylbfgs> Energy and RMS force= -1037.266452 0.7659412787E-03 after 2355 steps, step: 0.15795E-02 mylbfgs> Energy and RMS force= -1037.266453 0.9225548300E-03 after 2356 steps, step: 0.14505E-02 mylbfgs> Energy and RMS force= -1037.266454 0.8394970402E-03 after 2357 steps, step: 0.18682E-02 mylbfgs> Energy and RMS force= -1037.266455 0.1081639394E-02 after 2358 steps, step: 0.19997E-02 mylbfgs> Energy and RMS force= -1037.266456 0.6777114339E-03 after 2359 steps, step: 0.11452E-02 mylbfgs> Energy and RMS force= -1037.266457 0.6431252957E-03 after 2360 steps, step: 0.83761E-03 mylbfgs> Energy and RMS force= -1037.266458 0.9276914449E-03 after 2361 steps, step: 0.18288E-02 mylbfgs> Energy and RMS force= -1037.266459 0.1004394779E-02 after 2362 steps, step: 0.22189E-02 mylbfgs> Energy and RMS force= -1037.266460 0.6507156502E-03 after 2363 steps, step: 0.86033E-03 mylbfgs> Energy and RMS force= -1037.266461 0.6492794155E-03 after 2364 steps, step: 0.13694E-02 mylbfgs> Energy and RMS force= -1037.266462 0.7744374000E-03 after 2365 steps, step: 0.12500E-02 mylbfgs> Energy and RMS force= -1037.266463 0.1177816284E-02 after 2366 steps, step: 0.35169E-02 mylbfgs> Energy and RMS force= -1037.266464 0.9303235931E-03 after 2367 steps, step: 0.13827E-02 mylbfgs> Energy and RMS force= -1037.266465 0.7192361003E-03 after 2368 steps, step: 0.40101E-03 mylbfgs> Energy and RMS force= -1037.266466 0.7915528490E-03 after 2369 steps, step: 0.10682E-02 mylbfgs> Energy and RMS force= -1037.266467 0.1248621270E-02 after 2370 steps, step: 0.18896E-02 mylbfgs> Energy and RMS force= -1037.266468 0.8509054133E-03 after 2371 steps, step: 0.13458E-02 mylbfgs> Energy and RMS force= -1037.266470 0.7717131611E-03 after 2372 steps, step: 0.21484E-02 mylbfgs> Energy and RMS force= -1037.266471 0.1026617344E-02 after 2373 steps, step: 0.13584E-02 mylbfgs> Energy and RMS force= -1037.266472 0.7991759325E-03 after 2374 steps, step: 0.80157E-03 mylbfgs> Energy and RMS force= -1037.266473 0.8675982576E-03 after 2375 steps, step: 0.11135E-02 mylbfgs> Energy and RMS force= -1037.266474 0.1000410194E-02 after 2376 steps, step: 0.84867E-03 mylbfgs> Energy and RMS force= -1037.266475 0.7787209590E-03 after 2377 steps, step: 0.43879E-03 mylbfgs> Energy and RMS force= -1037.266477 0.7380315568E-03 after 2378 steps, step: 0.92484E-03 mylbfgs> Energy and RMS force= -1037.266477 0.1237442121E-02 after 2379 steps, step: 0.10013E-02 mylbfgs> Energy and RMS force= -1037.266478 0.8389194465E-03 after 2380 steps, step: 0.55140E-03 mylbfgs> Energy and RMS force= -1037.266480 0.6871180273E-03 after 2381 steps, step: 0.11446E-02 mylbfgs> Energy and RMS force= -1037.266481 0.8948642161E-03 after 2382 steps, step: 0.63696E-03 mylbfgs> Energy and RMS force= -1037.266482 0.8666289873E-03 after 2383 steps, step: 0.90946E-03 mylbfgs> Energy and RMS force= -1037.266483 0.1151367831E-02 after 2384 steps, step: 0.98076E-03 mylbfgs> Energy and RMS force= -1037.266484 0.7639161282E-03 after 2385 steps, step: 0.85156E-03 mylbfgs> Energy and RMS force= -1037.266486 0.7851172354E-03 after 2386 steps, step: 0.75292E-03 mylbfgs> Energy and RMS force= -1037.266487 0.1250597647E-02 after 2387 steps, step: 0.14004E-02 mylbfgs> Energy and RMS force= -1037.266488 0.8562862881E-03 after 2388 steps, step: 0.12374E-02 mylbfgs> Energy and RMS force= -1037.266489 0.7751236075E-03 after 2389 steps, step: 0.98444E-03 mylbfgs> Energy and RMS force= -1037.266491 0.1097408389E-02 after 2390 steps, step: 0.14012E-02 mylbfgs> Energy and RMS force= -1037.266492 0.1163398156E-02 after 2391 steps, step: 0.13196E-02 mylbfgs> Energy and RMS force= -1037.266493 0.8049170299E-03 after 2392 steps, step: 0.39034E-03 mylbfgs> Energy and RMS force= -1037.266495 0.8474512681E-03 after 2393 steps, step: 0.74447E-03 mylbfgs> Energy and RMS force= -1037.266496 0.1099339382E-02 after 2394 steps, step: 0.10753E-02 mylbfgs> Energy and RMS force= -1037.266498 0.1030278387E-02 after 2395 steps, step: 0.19559E-02 mylbfgs> Energy and RMS force= -1037.266499 0.1683595553E-02 after 2396 steps, step: 0.20087E-02 mylbfgs> Energy and RMS force= -1037.266500 0.7725836516E-03 after 2397 steps, step: 0.67310E-03 mylbfgs> Energy and RMS force= -1037.266501 0.7113423590E-03 after 2398 steps, step: 0.68063E-03 mylbfgs> Energy and RMS force= -1037.266502 0.8380128635E-03 after 2399 steps, step: 0.13462E-02 mylbfgs> Energy and RMS force= -1037.266503 0.1138243862E-02 after 2400 steps, step: 0.23812E-02 mylbfgs> Energy and RMS force= -1037.266504 0.1632725466E-02 after 2401 steps, step: 0.38253E-02 mylbfgs> Energy and RMS force= -1037.266506 0.6085539770E-03 after 2402 steps, step: 0.55544E-03 mylbfgs> Energy and RMS force= -1037.266506 0.6279563376E-03 after 2403 steps, step: 0.36640E-03 mylbfgs> Energy and RMS force= -1037.266507 0.8078267506E-03 after 2404 steps, step: 0.75739E-03 mylbfgs> Energy and RMS force= -1037.266508 0.1769480107E-02 after 2405 steps, step: 0.17173E-02 mylbfgs> Energy and RMS force= -1037.266509 0.7478958210E-03 after 2406 steps, step: 0.14852E-02 mylbfgs> Energy and RMS force= -1037.266510 0.5803045717E-03 after 2407 steps, step: 0.14312E-02 mylbfgs> Energy and RMS force= -1037.266511 0.7571638175E-03 after 2408 steps, step: 0.18306E-02 mylbfgs> Energy and RMS force= -1037.266512 0.1183481674E-02 after 2409 steps, step: 0.24784E-02 mylbfgs> Energy and RMS force= -1037.266513 0.8179764049E-03 after 2410 steps, step: 0.23636E-02 mylbfgs> Energy and RMS force= -1037.266514 0.6586357599E-03 after 2411 steps, step: 0.90225E-03 mylbfgs> Energy and RMS force= -1037.266515 0.1158915371E-02 after 2412 steps, step: 0.12740E-02 mylbfgs> Energy and RMS force= -1037.266516 0.8719452199E-03 after 2413 steps, step: 0.55738E-03 mylbfgs> Energy and RMS force= -1037.266517 0.7837488938E-03 after 2414 steps, step: 0.76763E-03 mylbfgs> Energy and RMS force= -1037.266519 0.9343712966E-03 after 2415 steps, step: 0.20217E-02 mylbfgs> Energy and RMS force= -1037.266519 0.1331575362E-02 after 2416 steps, step: 0.20386E-02 mylbfgs> Energy and RMS force= -1037.266520 0.7163220781E-03 after 2417 steps, step: 0.28534E-03 mylbfgs> Energy and RMS force= -1037.266521 0.6207668197E-03 after 2418 steps, step: 0.62416E-03 mylbfgs> Energy and RMS force= -1037.266521 0.7051778599E-03 after 2419 steps, step: 0.60535E-03 mylbfgs> Energy and RMS force= -1037.266523 0.7632062667E-03 after 2420 steps, step: 0.12288E-02 mylbfgs> Energy and RMS force= -1037.266521 0.3192272497E-02 after 2421 steps, step: 0.24320E-02 mylbfgs> Energy and RMS force= -1037.266524 0.6368885073E-03 after 2422 steps, step: 0.59034E-03 mylbfgs> Energy and RMS force= -1037.266525 0.4917583917E-03 after 2423 steps, step: 0.13529E-03 mylbfgs> Energy and RMS force= -1037.266526 0.6313310405E-03 after 2424 steps, step: 0.66716E-03 mylbfgs> Energy and RMS force= -1037.266527 0.7188536372E-03 after 2425 steps, step: 0.89800E-03 mylbfgs> Energy and RMS force= -1037.266526 0.2845544590E-02 after 2426 steps, step: 0.27767E-02 mylbfgs> Energy and RMS force= -1037.266529 0.5838606471E-03 after 2427 steps, step: 0.66491E-03 mylbfgs> Energy and RMS force= -1037.266529 0.4707199750E-03 after 2428 steps, step: 0.29878E-03 mylbfgs> Energy and RMS force= -1037.266530 0.7120958626E-03 after 2429 steps, step: 0.10230E-02 mylbfgs> Energy and RMS force= -1037.266531 0.1481771072E-02 after 2430 steps, step: 0.16466E-02 mylbfgs> Energy and RMS force= -1037.266532 0.7880276753E-03 after 2431 steps, step: 0.61173E-03 mylbfgs> Energy and RMS force= -1037.266533 0.6081323074E-03 after 2432 steps, step: 0.93958E-03 mylbfgs> Energy and RMS force= -1037.266533 0.7155134857E-03 after 2433 steps, step: 0.91017E-03 mylbfgs> Energy and RMS force= -1037.266535 0.1335037479E-02 after 2434 steps, step: 0.19243E-02 mylbfgs> Energy and RMS force= -1037.266536 0.7611112347E-03 after 2435 steps, step: 0.18413E-02 mylbfgs> Energy and RMS force= -1037.266537 0.5989603241E-03 after 2436 steps, step: 0.71720E-03 mylbfgs> Energy and RMS force= -1037.266538 0.9858751704E-03 after 2437 steps, step: 0.12502E-02 mylbfgs> Energy and RMS force= -1037.266538 0.9582687297E-03 after 2438 steps, step: 0.11872E-02 mylbfgs> Energy and RMS force= -1037.266539 0.7455977934E-03 after 2439 steps, step: 0.58713E-03 mylbfgs> Energy and RMS force= -1037.266540 0.8671297985E-03 after 2440 steps, step: 0.18119E-02 mylbfgs> Energy and RMS force= -1037.266541 0.1110983207E-02 after 2441 steps, step: 0.11747E-02 mylbfgs> Energy and RMS force= -1037.266541 0.6718736718E-03 after 2442 steps, step: 0.19795E-03 mylbfgs> Energy and RMS force= -1037.266542 0.5311894194E-03 after 2443 steps, step: 0.54587E-03 mylbfgs> Energy and RMS force= -1037.266543 0.6189189998E-03 after 2444 steps, step: 0.61947E-03 mylbfgs> Energy and RMS force= -1037.266544 0.8860859589E-03 after 2445 steps, step: 0.15542E-02 mylbfgs> Energy and RMS force= -1037.266544 0.2161962454E-02 after 2446 steps, step: 0.32538E-02 mylbfgs> Energy and RMS force= -1037.266545 0.5326426647E-03 after 2447 steps, step: 0.88589E-03 mylbfgs> Energy and RMS force= -1037.266546 0.4743927311E-03 after 2448 steps, step: 0.21418E-03 mylbfgs> Energy and RMS force= -1037.266547 0.6518500634E-03 after 2449 steps, step: 0.90891E-03 mylbfgs> Energy and RMS force= -1037.266547 0.1168753869E-02 after 2450 steps, step: 0.15722E-02 mylbfgs> Energy and RMS force= -1037.266548 0.7158193235E-03 after 2451 steps, step: 0.18467E-02 mylbfgs> Energy and RMS force= -1037.266549 0.5312197093E-03 after 2452 steps, step: 0.85068E-03 mylbfgs> Energy and RMS force= -1037.266550 0.8815183745E-03 after 2453 steps, step: 0.11040E-02 mylbfgs> Energy and RMS force= -1037.266551 0.9346605617E-03 after 2454 steps, step: 0.85180E-03 mylbfgs> Energy and RMS force= -1037.266552 0.7301102192E-03 after 2455 steps, step: 0.41262E-03 mylbfgs> Energy and RMS force= -1037.266553 0.9829418319E-03 after 2456 steps, step: 0.14120E-02 mylbfgs> Energy and RMS force= -1037.266553 0.9848585866E-03 after 2457 steps, step: 0.64060E-03 mylbfgs> Energy and RMS force= -1037.266554 0.7609766180E-03 after 2458 steps, step: 0.27030E-03 mylbfgs> Energy and RMS force= -1037.266556 0.6837546126E-03 after 2459 steps, step: 0.16047E-02 mylbfgs> Energy and RMS force= -1037.266556 0.8638934096E-03 after 2460 steps, step: 0.72939E-03 mylbfgs> Energy and RMS force= -1037.266557 0.7506415299E-03 after 2461 steps, step: 0.53854E-03 mylbfgs> Energy and RMS force= -1037.266558 0.1207400248E-02 after 2462 steps, step: 0.18235E-02 mylbfgs> Energy and RMS force= -1037.266559 0.9199346210E-03 after 2463 steps, step: 0.71991E-03 mylbfgs> Energy and RMS force= -1037.266559 0.6368016834E-03 after 2464 steps, step: 0.23156E-03 mylbfgs> Energy and RMS force= -1037.266561 0.5454427939E-03 after 2465 steps, step: 0.10383E-02 mylbfgs> Energy and RMS force= -1037.266561 0.9595233197E-03 after 2466 steps, step: 0.12672E-02 mylbfgs> Energy and RMS force= -1037.266562 0.7042592983E-03 after 2467 steps, step: 0.14106E-02 mylbfgs> Energy and RMS force= -1037.266563 0.7945655392E-03 after 2468 steps, step: 0.19599E-02 mylbfgs> Energy and RMS force= -1037.266564 0.8645078712E-03 after 2469 steps, step: 0.16609E-02 mylbfgs> Energy and RMS force= -1037.266565 0.6314445112E-03 after 2470 steps, step: 0.35344E-03 mylbfgs> Energy and RMS force= -1037.266566 0.5812446829E-03 after 2471 steps, step: 0.66119E-03 mylbfgs> Energy and RMS force= -1037.266566 0.9842159900E-03 after 2472 steps, step: 0.11909E-02 mylbfgs> Energy and RMS force= -1037.266567 0.6771066330E-03 after 2473 steps, step: 0.11187E-02 mylbfgs> Energy and RMS force= -1037.266568 0.6069520569E-03 after 2474 steps, step: 0.16571E-02 mylbfgs> Energy and RMS force= -1037.266569 0.8113587572E-03 after 2475 steps, step: 0.13240E-02 mylbfgs> Energy and RMS force= -1037.266569 0.6585989151E-03 after 2476 steps, step: 0.99102E-03 mylbfgs> Energy and RMS force= -1037.266570 0.8824768129E-03 after 2477 steps, step: 0.10093E-02 mylbfgs> Energy and RMS force= -1037.266571 0.8273646250E-03 after 2478 steps, step: 0.82437E-03 mylbfgs> Energy and RMS force= -1037.266572 0.5937976081E-03 after 2479 steps, step: 0.40332E-03 mylbfgs> Energy and RMS force= -1037.266573 0.5781829709E-03 after 2480 steps, step: 0.10139E-02 mylbfgs> Energy and RMS force= -1037.266573 0.8784915475E-03 after 2481 steps, step: 0.14697E-02 mylbfgs> Energy and RMS force= -1037.266574 0.7058126307E-03 after 2482 steps, step: 0.18643E-02 mylbfgs> Energy and RMS force= -1037.266575 0.1140778894E-02 after 2483 steps, step: 0.21373E-02 mylbfgs> Energy and RMS force= -1037.266576 0.6402707818E-03 after 2484 steps, step: 0.76077E-03 mylbfgs> Energy and RMS force= -1037.266576 0.5766659116E-03 after 2485 steps, step: 0.30285E-03 mylbfgs> Energy and RMS force= -1037.266577 0.7484186544E-03 after 2486 steps, step: 0.89629E-03 mylbfgs> Energy and RMS force= -1037.266578 0.1342761024E-02 after 2487 steps, step: 0.13516E-02 mylbfgs> Energy and RMS force= -1037.266578 0.5638911480E-03 after 2488 steps, step: 0.65782E-03 mylbfgs> Energy and RMS force= -1037.266579 0.4445447605E-03 after 2489 steps, step: 0.86406E-03 mylbfgs> Energy and RMS force= -1037.266579 0.5282303886E-03 after 2490 steps, step: 0.10611E-02 mylbfgs> Energy and RMS force= -1037.266580 0.6900595367E-03 after 2491 steps, step: 0.11476E-02 mylbfgs> Energy and RMS force= -1037.266580 0.1229915433E-02 after 2492 steps, step: 0.18537E-02 mylbfgs> Energy and RMS force= -1037.266581 0.4372991829E-03 after 2493 steps, step: 0.51317E-03 mylbfgs> Energy and RMS force= -1037.266581 0.4465111362E-03 after 2494 steps, step: 0.38750E-03 mylbfgs> Energy and RMS force= -1037.266582 0.5976983263E-03 after 2495 steps, step: 0.33022E-03 mylbfgs> Energy and RMS force= -1037.266582 0.1314487800E-02 after 2496 steps, step: 0.11536E-02 mylbfgs> Energy and RMS force= -1037.266583 0.5554160679E-03 after 2497 steps, step: 0.72805E-03 mylbfgs> Energy and RMS force= -1037.266583 0.4339072571E-03 after 2498 steps, step: 0.10331E-02 mylbfgs> Energy and RMS force= -1037.266584 0.5387562708E-03 after 2499 steps, step: 0.10902E-02 mylbfgs> Energy and RMS force= -1037.266584 0.7176060594E-03 after 2500 steps, step: 0.11920E-02 mylbfgs> Energy and RMS force= -1037.266585 0.1075588297E-02 after 2501 steps, step: 0.17712E-02 mylbfgs> Energy and RMS force= -1037.266585 0.4386611632E-03 after 2502 steps, step: 0.56173E-03 mylbfgs> Energy and RMS force= -1037.266586 0.4725662712E-03 after 2503 steps, step: 0.51220E-03 mylbfgs> Energy and RMS force= -1037.266586 0.5660926787E-03 after 2504 steps, step: 0.32092E-03 mylbfgs> Energy and RMS force= -1037.266587 0.1091344138E-02 after 2505 steps, step: 0.11591E-02 mylbfgs> Energy and RMS force= -1037.266588 0.5566209329E-03 after 2506 steps, step: 0.13601E-02 mylbfgs> Energy and RMS force= -1037.266588 0.4360545556E-03 after 2507 steps, step: 0.91320E-03 mylbfgs> Energy and RMS force= -1037.266589 0.6554773494E-03 after 2508 steps, step: 0.16265E-02 mylbfgs> Energy and RMS force= -1037.266589 0.9133270151E-03 after 2509 steps, step: 0.10044E-02 mylbfgs> Energy and RMS force= -1037.266589 0.5906136206E-03 after 2510 steps, step: 0.24314E-03 mylbfgs> Energy and RMS force= -1037.266590 0.4726505688E-03 after 2511 steps, step: 0.73687E-03 mylbfgs> Energy and RMS force= -1037.266591 0.5472321448E-03 after 2512 steps, step: 0.45315E-03 mylbfgs> Energy and RMS force= -1037.266591 0.6864907004E-03 after 2513 steps, step: 0.18782E-02 mylbfgs> Energy and RMS force= -1037.266592 0.9587319207E-03 after 2514 steps, step: 0.14450E-02 mylbfgs> Energy and RMS force= -1037.266592 0.5310036426E-03 after 2515 steps, step: 0.27026E-03 mylbfgs> Energy and RMS force= -1037.266593 0.4474018171E-03 after 2516 steps, step: 0.61953E-03 mylbfgs> Energy and RMS force= -1037.266593 0.5161650464E-03 after 2517 steps, step: 0.54225E-03 mylbfgs> Energy and RMS force= -1037.266593 0.1177615794E-02 after 2518 steps, step: 0.12740E-02 mylbfgs> Energy and RMS force= -1037.266594 0.4852453572E-03 after 2519 steps, step: 0.77110E-03 mylbfgs> Energy and RMS force= -1037.266594 0.3991845975E-03 after 2520 steps, step: 0.30153E-03 mylbfgs> Energy and RMS force= -1037.266595 0.4958013893E-03 after 2521 steps, step: 0.75229E-03 mylbfgs> Energy and RMS force= -1037.266595 0.9070712058E-03 after 2522 steps, step: 0.12302E-02 mylbfgs> Energy and RMS force= -1037.266596 0.4781314449E-03 after 2523 steps, step: 0.53570E-03 mylbfgs> Energy and RMS force= -1037.266596 0.3764877272E-03 after 2524 steps, step: 0.77974E-03 mylbfgs> Energy and RMS force= -1037.266596 0.4705605076E-03 after 2525 steps, step: 0.55275E-03 mylbfgs> Energy and RMS force= -1037.266597 0.8643118966E-03 after 2526 steps, step: 0.11989E-02 mylbfgs> Energy and RMS force= -1037.266597 0.4665449144E-03 after 2527 steps, step: 0.76124E-03 mylbfgs> Energy and RMS force= -1037.266597 0.3892076046E-03 after 2528 steps, step: 0.35692E-03 mylbfgs> Energy and RMS force= -1037.266598 0.5413770041E-03 after 2529 steps, step: 0.71358E-03 mylbfgs> Energy and RMS force= -1037.266598 0.7155344819E-03 after 2530 steps, step: 0.10412E-02 mylbfgs> Energy and RMS force= -1037.266598 0.4241537165E-03 after 2531 steps, step: 0.30640E-03 mylbfgs> Energy and RMS force= -1037.266599 0.3629868161E-03 after 2532 steps, step: 0.88229E-03 mylbfgs> Energy and RMS force= -1037.266599 0.4320269208E-03 after 2533 steps, step: 0.34895E-03 mylbfgs> Energy and RMS force= -1037.266599 0.4766561257E-03 after 2534 steps, step: 0.72119E-03 mylbfgs> Energy and RMS force= -1037.266600 0.5327267859E-03 after 2535 steps, step: 0.60494E-03 mylbfgs> Energy and RMS force= -1037.266600 0.3585762776E-03 after 2536 steps, step: 0.20204E-03 mylbfgs> Energy and RMS force= -1037.266600 0.3331262012E-03 after 2537 steps, step: 0.28019E-03 mylbfgs> Energy and RMS force= -1037.266600 0.4011566352E-03 after 2538 steps, step: 0.36121E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3972397944E-03 after 2539 steps, step: 0.56225E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3610024009E-03 after 2540 steps, step: 0.30568E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3200410451E-03 after 2541 steps, step: 0.40129E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3749445990E-03 after 2542 steps, step: 0.23625E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3579615328E-03 after 2543 steps, step: 0.37276E-03 mylbfgs> Energy and RMS force= -1037.266601 0.3304573873E-03 after 2544 steps, step: 0.20313E-03 mylbfgs> Energy and RMS force= -1037.266602 0.3821097298E-03 after 2545 steps, step: 0.37067E-03 mylbfgs> Energy and RMS force= -1037.266602 0.4387305872E-03 after 2546 steps, step: 0.43322E-03 mylbfgs> Energy and RMS force= -1037.266602 0.3294632065E-03 after 2547 steps, step: 0.35306E-03 mylbfgs> Energy and RMS force= -1037.266602 0.3499472189E-03 after 2548 steps, step: 0.52876E-03 mylbfgs> Energy and RMS force= -1037.266602 0.4343774146E-03 after 2549 steps, step: 0.36733E-03 mylbfgs> Energy and RMS force= -1037.266603 0.3371679817E-03 after 2550 steps, step: 0.38789E-03 mylbfgs> Energy and RMS force= -1037.266603 0.4235535464E-03 after 2551 steps, step: 0.32477E-03 mylbfgs> Energy and RMS force= -1037.266603 0.3621907673E-03 after 2552 steps, step: 0.26824E-03 mylbfgs> Energy and RMS force= -1037.266603 0.2995240573E-03 after 2553 steps, step: 0.17887E-03 mylbfgs> Energy and RMS force= -1037.266603 0.3725751495E-03 after 2554 steps, step: 0.39787E-03 mylbfgs> Energy and RMS force= -1037.266604 0.4547437823E-03 after 2555 steps, step: 0.30118E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2614614021E-03 after 2556 steps, step: 0.12812E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2102635613E-03 after 2557 steps, step: 0.16670E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2542455132E-03 after 2558 steps, step: 0.14639E-03 mylbfgs> Energy and RMS force= -1037.266604 0.5680449884E-03 after 2559 steps, step: 0.42579E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2452486961E-03 after 2560 steps, step: 0.28900E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2082338006E-03 after 2561 steps, step: 0.13690E-03 mylbfgs> Energy and RMS force= -1037.266604 0.2739192862E-03 after 2562 steps, step: 0.31644E-03 mylbfgs> Energy and RMS force= -1037.266604 0.4624138173E-03 after 2563 steps, step: 0.39419E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2837094273E-03 after 2564 steps, step: 0.30751E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2274794830E-03 after 2565 steps, step: 0.34523E-03 mylbfgs> Energy and RMS force= -1037.266605 0.3822217808E-03 after 2566 steps, step: 0.35153E-03 mylbfgs> Energy and RMS force= -1037.266605 0.3053602996E-03 after 2567 steps, step: 0.28022E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2708097329E-03 after 2568 steps, step: 0.37402E-03 mylbfgs> Energy and RMS force= -1037.266605 0.4693646515E-03 after 2569 steps, step: 0.59814E-03 mylbfgs> Energy and RMS force= -1037.266605 0.2943484675E-03 after 2570 steps, step: 0.29648E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2813787726E-03 after 2571 steps, step: 0.20281E-03 mylbfgs> Energy and RMS force= -1037.266606 0.3203957159E-03 after 2572 steps, step: 0.52262E-03 mylbfgs> Energy and RMS force= -1037.266606 0.6801472053E-03 after 2573 steps, step: 0.67264E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2969825264E-03 after 2574 steps, step: 0.12160E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2276779752E-03 after 2575 steps, step: 0.19688E-03 mylbfgs> Energy and RMS force= -1037.266606 0.2830230515E-03 after 2576 steps, step: 0.29499E-03 mylbfgs> Energy and RMS force= -1037.266606 0.3108861928E-03 after 2577 steps, step: 0.42332E-03 mylbfgs> Energy and RMS force= -1037.266606 0.1092660614E-02 after 2578 steps, step: 0.97936E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2332919682E-03 after 2579 steps, step: 0.28326E-03 mylbfgs> Energy and RMS force= -1037.266607 0.1874076912E-03 after 2580 steps, step: 0.59739E-04 mylbfgs> Energy and RMS force= -1037.266607 0.2455321495E-03 after 2581 steps, step: 0.18185E-03 mylbfgs> Energy and RMS force= -1037.266607 0.3929779113E-03 after 2582 steps, step: 0.29494E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2836549366E-03 after 2583 steps, step: 0.48979E-03 mylbfgs> Energy and RMS force= -1037.266607 0.2220154984E-03 after 2584 steps, step: 0.26513E-03 mylbfgs> Energy and RMS force= -1037.266607 0.3008463859E-03 after 2585 steps, step: 0.34172E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2629397646E-03 after 2586 steps, step: 0.12311E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2453112654E-03 after 2587 steps, step: 0.16234E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3424987716E-03 after 2588 steps, step: 0.26854E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3427981919E-03 after 2589 steps, step: 0.33534E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2288586720E-03 after 2590 steps, step: 0.95597E-04 mylbfgs> Energy and RMS force= -1037.266608 0.2296640483E-03 after 2591 steps, step: 0.27742E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3049385711E-03 after 2592 steps, step: 0.23218E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2323974055E-03 after 2593 steps, step: 0.32677E-03 mylbfgs> Energy and RMS force= -1037.266608 0.3461079507E-03 after 2594 steps, step: 0.36034E-03 mylbfgs> Energy and RMS force= -1037.266608 0.2120976750E-03 after 2595 steps, step: 0.24365E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1917134566E-03 after 2596 steps, step: 0.10149E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2879199796E-03 after 2597 steps, step: 0.27439E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2999940291E-03 after 2598 steps, step: 0.30692E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2031303794E-03 after 2599 steps, step: 0.12911E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1843306838E-03 after 2600 steps, step: 0.35540E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2376382822E-03 after 2601 steps, step: 0.20985E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2015210823E-03 after 2602 steps, step: 0.27575E-03 mylbfgs> Energy and RMS force= -1037.266609 0.4147633270E-03 after 2603 steps, step: 0.35023E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1837667526E-03 after 2604 steps, step: 0.14554E-03 mylbfgs> Energy and RMS force= -1037.266609 0.1748506551E-03 after 2605 steps, step: 0.13179E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2234458268E-03 after 2606 steps, step: 0.24033E-03 mylbfgs> Energy and RMS force= -1037.266609 0.5780184519E-03 after 2607 steps, step: 0.43694E-03 mylbfgs> Energy and RMS force= -1037.266609 0.2096108424E-03 after 2608 steps, step: 0.78843E-04 mylbfgs> Energy and RMS force= -1037.266610 0.1517853972E-03 after 2609 steps, step: 0.13051E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2070957219E-03 after 2610 steps, step: 0.23133E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2267003650E-03 after 2611 steps, step: 0.29224E-03 mylbfgs> Energy and RMS force= -1037.266610 0.5662733757E-03 after 2612 steps, step: 0.61091E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1952482748E-03 after 2613 steps, step: 0.35685E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1542204954E-03 after 2614 steps, step: 0.82294E-04 mylbfgs> Energy and RMS force= -1037.266610 0.2017891623E-03 after 2615 steps, step: 0.18174E-03 mylbfgs> Energy and RMS force= -1037.266610 0.5021379016E-03 after 2616 steps, step: 0.39844E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2279982199E-03 after 2617 steps, step: 0.15115E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1630573719E-03 after 2618 steps, step: 0.27221E-03 mylbfgs> Energy and RMS force= -1037.266610 0.1949232278E-03 after 2619 steps, step: 0.28849E-03 mylbfgs> Energy and RMS force= -1037.266610 0.2706875223E-03 after 2620 steps, step: 0.37135E-03 mylbfgs> Energy and RMS force= -1037.266611 0.4169001811E-03 after 2621 steps, step: 0.65068E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1569583631E-03 after 2622 steps, step: 0.17707E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1634190316E-03 after 2623 steps, step: 0.11634E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2086946698E-03 after 2624 steps, step: 0.10449E-03 mylbfgs> Energy and RMS force= -1037.266611 0.5093240712E-03 after 2625 steps, step: 0.31471E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1902354015E-03 after 2626 steps, step: 0.23785E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1508443985E-03 after 2627 steps, step: 0.25052E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1842987244E-03 after 2628 steps, step: 0.31704E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2845000028E-03 after 2629 steps, step: 0.38577E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2629514305E-03 after 2630 steps, step: 0.47094E-03 mylbfgs> Energy and RMS force= -1037.266611 0.1586375761E-03 after 2631 steps, step: 0.94423E-04 mylbfgs> Energy and RMS force= -1037.266611 0.1938333036E-03 after 2632 steps, step: 0.14830E-03 mylbfgs> Energy and RMS force= -1037.266611 0.2721424496E-03 after 2633 steps, step: 0.13178E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2050929244E-03 after 2634 steps, step: 0.31555E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2920896575E-03 after 2635 steps, step: 0.57219E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1995406273E-03 after 2636 steps, step: 0.42473E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1751745300E-03 after 2637 steps, step: 0.53874E-04 mylbfgs> Energy and RMS force= -1037.266612 0.2933403230E-03 after 2638 steps, step: 0.16102E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2938410764E-03 after 2639 steps, step: 0.16464E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1803424344E-03 after 2640 steps, step: 0.57274E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1477338668E-03 after 2641 steps, step: 0.18994E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1923400281E-03 after 2642 steps, step: 0.18952E-03 mylbfgs> Energy and RMS force= -1037.266612 0.3627749292E-03 after 2643 steps, step: 0.42614E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1583725730E-03 after 2644 steps, step: 0.14108E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1535561970E-03 after 2645 steps, step: 0.10786E-03 mylbfgs> Energy and RMS force= -1037.266612 0.2011274884E-03 after 2646 steps, step: 0.17159E-03 mylbfgs> Energy and RMS force= -1037.266612 0.4488794222E-03 after 2647 steps, step: 0.32185E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1775549551E-03 after 2648 steps, step: 0.76834E-04 mylbfgs> Energy and RMS force= -1037.266612 0.1395396419E-03 after 2649 steps, step: 0.12996E-03 mylbfgs> Energy and RMS force= -1037.266612 0.1813531447E-03 after 2650 steps, step: 0.20219E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2016877282E-03 after 2651 steps, step: 0.30603E-03 mylbfgs> Energy and RMS force= -1037.266613 0.6717838410E-03 after 2652 steps, step: 0.61793E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1672702640E-03 after 2653 steps, step: 0.92589E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1181175994E-03 after 2654 steps, step: 0.61949E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1590746685E-03 after 2655 steps, step: 0.14011E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2168151494E-03 after 2656 steps, step: 0.20440E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2911022620E-03 after 2657 steps, step: 0.45517E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1315121071E-03 after 2658 steps, step: 0.65797E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1453649130E-03 after 2659 steps, step: 0.79306E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1783132884E-03 after 2660 steps, step: 0.14197E-03 mylbfgs> Energy and RMS force= -1037.266613 0.3859423806E-03 after 2661 steps, step: 0.36469E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1308122338E-03 after 2662 steps, step: 0.83687E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1136555620E-03 after 2663 steps, step: 0.80985E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1357272828E-03 after 2664 steps, step: 0.12849E-03 mylbfgs> Energy and RMS force= -1037.266613 0.2475299910E-03 after 2665 steps, step: 0.20858E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1259231371E-03 after 2666 steps, step: 0.16932E-03 mylbfgs> Energy and RMS force= -1037.266613 0.9803609285E-04 after 2667 steps, step: 0.76866E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1501230095E-03 after 2668 steps, step: 0.14658E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1899872164E-03 after 2669 steps, step: 0.12297E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1292550222E-03 after 2670 steps, step: 0.64474E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1188193907E-03 after 2671 steps, step: 0.17566E-03 mylbfgs> Energy and RMS force= -1037.266613 0.1376314658E-03 after 2672 steps, step: 0.83979E-04 mylbfgs> Energy and RMS force= -1037.266613 0.1336137289E-03 after 2673 steps, step: 0.12929E-03 mylbfgs> Energy and RMS force= -1037.266613 0.3110110595E-03 after 2674 steps, step: 0.39243E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1090302502E-03 after 2675 steps, step: 0.16280E-03 mylbfgs> Energy and RMS force= -1037.266614 0.9556079168E-04 after 2676 steps, step: 0.62582E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1399947029E-03 after 2677 steps, step: 0.21697E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3518400215E-03 after 2678 steps, step: 0.33411E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1250084581E-03 after 2679 steps, step: 0.53381E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9043864460E-04 after 2680 steps, step: 0.64607E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1263377168E-03 after 2681 steps, step: 0.14595E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1381820809E-03 after 2682 steps, step: 0.14282E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4839153563E-03 after 2683 steps, step: 0.41907E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1149954026E-03 after 2684 steps, step: 0.11620E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8602848789E-04 after 2685 steps, step: 0.43089E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1118901688E-03 after 2686 steps, step: 0.82738E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1426192984E-03 after 2687 steps, step: 0.13065E-03 mylbfgs> Energy and RMS force= -1037.266614 0.2949544188E-03 after 2688 steps, step: 0.33125E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8666205482E-04 after 2689 steps, step: 0.47171E-04 mylbfgs> Energy and RMS force= -1037.266614 0.8420808485E-04 after 2690 steps, step: 0.29472E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1092707755E-03 after 2691 steps, step: 0.77300E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2882501692E-03 after 2692 steps, step: 0.14041E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1030569456E-03 after 2693 steps, step: 0.60163E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7517860473E-04 after 2694 steps, step: 0.51189E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9302909756E-04 after 2695 steps, step: 0.78405E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1116553697E-03 after 2696 steps, step: 0.11851E-03 mylbfgs> Energy and RMS force= -1037.266614 0.3217358555E-03 after 2697 steps, step: 0.25103E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8582322901E-04 after 2698 steps, step: 0.45508E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7347966960E-04 after 2699 steps, step: 0.34687E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9935473476E-04 after 2700 steps, step: 0.81655E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1637706395E-03 after 2701 steps, step: 0.13257E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1182046473E-03 after 2702 steps, step: 0.16938E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8719227862E-04 after 2703 steps, step: 0.92598E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1501746342E-03 after 2704 steps, step: 0.16873E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1291959184E-03 after 2705 steps, step: 0.76171E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1100336057E-03 after 2706 steps, step: 0.51581E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1331108501E-03 after 2707 steps, step: 0.16398E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1954678617E-03 after 2708 steps, step: 0.10998E-03 mylbfgs> Energy and RMS force= -1037.266614 0.1014392869E-03 after 2709 steps, step: 0.30371E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7902710067E-04 after 2710 steps, step: 0.82075E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1002252549E-03 after 2711 steps, step: 0.88797E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1060366795E-03 after 2712 steps, step: 0.12985E-03 mylbfgs> Energy and RMS force= -1037.266614 0.4478051111E-03 after 2713 steps, step: 0.23313E-03 mylbfgs> Energy and RMS force= -1037.266614 0.8075487932E-04 after 2714 steps, step: 0.62543E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6000919498E-04 after 2715 steps, step: 0.27881E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7658513420E-04 after 2716 steps, step: 0.77591E-04 mylbfgs> Energy and RMS force= -1037.266614 0.9999216099E-04 after 2717 steps, step: 0.84591E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1599652026E-03 after 2718 steps, step: 0.17221E-03 mylbfgs> Energy and RMS force= -1037.266614 0.5559176231E-04 after 2719 steps, step: 0.54047E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5660401196E-04 after 2720 steps, step: 0.44106E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7437237008E-04 after 2721 steps, step: 0.71459E-04 mylbfgs> Energy and RMS force= -1037.266614 0.1754301006E-03 after 2722 steps, step: 0.13219E-03 mylbfgs> Energy and RMS force= -1037.266614 0.6805651133E-04 after 2723 steps, step: 0.34469E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5427531602E-04 after 2724 steps, step: 0.47875E-04 mylbfgs> Energy and RMS force= -1037.266614 0.6809752216E-04 after 2725 steps, step: 0.63781E-04 mylbfgs> Energy and RMS force= -1037.266614 0.7909683876E-04 after 2726 steps, step: 0.89457E-04 mylbfgs> Energy and RMS force= -1037.266614 0.2820387207E-03 after 2727 steps, step: 0.19856E-03 mylbfgs> Energy and RMS force= -1037.266614 0.6619855884E-04 after 2728 steps, step: 0.48925E-04 mylbfgs> Energy and RMS force= -1037.266614 0.5058894626E-04 after 2729 steps, step: 0.27229E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7058096469E-04 after 2730 steps, step: 0.55084E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8489288088E-04 after 2731 steps, step: 0.60377E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2346028051E-03 after 2732 steps, step: 0.16712E-03 mylbfgs> Energy and RMS force= -1037.266615 0.6083349038E-04 after 2733 steps, step: 0.33757E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5240680974E-04 after 2734 steps, step: 0.34534E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6850710859E-04 after 2735 steps, step: 0.70581E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9986442476E-04 after 2736 steps, step: 0.79792E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8018905940E-04 after 2737 steps, step: 0.10071E-03 mylbfgs> Energy and RMS force= -1037.266615 0.4809418238E-04 after 2738 steps, step: 0.29282E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6058836732E-04 after 2739 steps, step: 0.53101E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7542186253E-04 after 2740 steps, step: 0.34989E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6039144969E-04 after 2741 steps, step: 0.69285E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1109693868E-03 after 2742 steps, step: 0.84106E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5688981068E-04 after 2743 steps, step: 0.44061E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5392117665E-04 after 2744 steps, step: 0.41807E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6142896264E-04 after 2745 steps, step: 0.60224E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1431255614E-03 after 2746 steps, step: 0.11272E-03 mylbfgs> Energy and RMS force= -1037.266615 0.5486703085E-04 after 2747 steps, step: 0.30542E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4436720672E-04 after 2748 steps, step: 0.26579E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5569079194E-04 after 2749 steps, step: 0.55173E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6795904819E-04 after 2750 steps, step: 0.78411E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1260936314E-03 after 2751 steps, step: 0.15347E-03 mylbfgs> Energy and RMS force= -1037.266615 0.4349209115E-04 after 2752 steps, step: 0.24050E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4365557309E-04 after 2753 steps, step: 0.21207E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5458789861E-04 after 2754 steps, step: 0.29753E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1197393259E-03 after 2755 steps, step: 0.60243E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5353081356E-04 after 2756 steps, step: 0.42462E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4147337971E-04 after 2757 steps, step: 0.42520E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5012502815E-04 after 2758 steps, step: 0.51884E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8071982341E-04 after 2759 steps, step: 0.75203E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5194568488E-04 after 2760 steps, step: 0.71463E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4103765400E-04 after 2761 steps, step: 0.41414E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7141733174E-04 after 2762 steps, step: 0.64256E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5477619896E-04 after 2763 steps, step: 0.46591E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5207131418E-04 after 2764 steps, step: 0.35849E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5919972234E-04 after 2765 steps, step: 0.70119E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1120974112E-03 after 2766 steps, step: 0.70730E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5247927028E-04 after 2767 steps, step: 0.19698E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4117230995E-04 after 2768 steps, step: 0.34468E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5258426794E-04 after 2769 steps, step: 0.45010E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5344301642E-04 after 2770 steps, step: 0.63034E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1966229501E-03 after 2771 steps, step: 0.13784E-03 mylbfgs> Energy and RMS force= -1037.266615 0.4405240260E-04 after 2772 steps, step: 0.14441E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3125654918E-04 after 2773 steps, step: 0.12129E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4084404819E-04 after 2774 steps, step: 0.38868E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4805285568E-04 after 2775 steps, step: 0.46807E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1707816815E-03 after 2776 steps, step: 0.13219E-03 mylbfgs> Energy and RMS force= -1037.266615 0.3612084797E-04 after 2777 steps, step: 0.33506E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3161969269E-04 after 2778 steps, step: 0.70445E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4400245369E-04 after 2779 steps, step: 0.30616E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1050676324E-03 after 2780 steps, step: 0.53461E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4821292513E-04 after 2781 steps, step: 0.32403E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3787072094E-04 after 2782 steps, step: 0.35123E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4551816188E-04 after 2783 steps, step: 0.36861E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5888426175E-04 after 2784 steps, step: 0.62124E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1394943261E-03 after 2785 steps, step: 0.12406E-03 mylbfgs> Energy and RMS force= -1037.266615 0.3899982601E-04 after 2786 steps, step: 0.33543E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3438799537E-04 after 2787 steps, step: 0.13022E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4382399835E-04 after 2788 steps, step: 0.22195E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8336139093E-04 after 2789 steps, step: 0.44896E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4427837980E-04 after 2790 steps, step: 0.46667E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3399410983E-04 after 2791 steps, step: 0.39319E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4654313766E-04 after 2792 steps, step: 0.46849E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6878021642E-04 after 2793 steps, step: 0.44588E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3730228897E-04 after 2794 steps, step: 0.15696E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3026945582E-04 after 2795 steps, step: 0.25522E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3375351079E-04 after 2796 steps, step: 0.17827E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7745342513E-04 after 2797 steps, step: 0.57625E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3289643396E-04 after 2798 steps, step: 0.30282E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2788539531E-04 after 2799 steps, step: 0.13427E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3478444649E-04 after 2800 steps, step: 0.30324E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6932643373E-04 after 2801 steps, step: 0.41611E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3583635884E-04 after 2802 steps, step: 0.11988E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2667119288E-04 after 2803 steps, step: 0.19976E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3033578485E-04 after 2804 steps, step: 0.17130E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4450889022E-04 after 2805 steps, step: 0.38069E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5577452960E-04 after 2806 steps, step: 0.54008E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2519174375E-04 after 2807 steps, step: 0.10116E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2599488115E-04 after 2808 steps, step: 0.12267E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3166047160E-04 after 2809 steps, step: 0.17096E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7305484028E-04 after 2810 steps, step: 0.40261E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2742614315E-04 after 2811 steps, step: 0.18628E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2283723499E-04 after 2812 steps, step: 0.11751E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2901928321E-04 after 2813 steps, step: 0.20866E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3914896096E-04 after 2814 steps, step: 0.30556E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5185525857E-04 after 2815 steps, step: 0.55005E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2609721014E-04 after 2816 steps, step: 0.12362E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2927795483E-04 after 2817 steps, step: 0.14469E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3497965101E-04 after 2818 steps, step: 0.22305E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7318726077E-04 after 2819 steps, step: 0.54429E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2924234923E-04 after 2820 steps, step: 0.22007E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2561701164E-04 after 2821 steps, step: 0.15929E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3194081130E-04 after 2822 steps, step: 0.22951E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4571049570E-04 after 2823 steps, step: 0.34664E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3519416516E-04 after 2824 steps, step: 0.42640E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2320654090E-04 after 2825 steps, step: 0.10308E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2956684901E-04 after 2826 steps, step: 0.19089E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3583569024E-04 after 2827 steps, step: 0.18837E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2965938900E-04 after 2828 steps, step: 0.41325E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6607483874E-04 after 2829 steps, step: 0.58793E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2571645024E-04 after 2830 steps, step: 0.15868E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2150739484E-04 after 2831 steps, step: 0.11708E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2476615682E-04 after 2832 steps, step: 0.17966E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4156191887E-04 after 2833 steps, step: 0.28056E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2170625948E-04 after 2834 steps, step: 0.33907E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1715781623E-04 after 2835 steps, step: 0.15121E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2635385579E-04 after 2836 steps, step: 0.23654E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2914633032E-04 after 2837 steps, step: 0.21586E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2156498865E-04 after 2838 steps, step: 0.12694E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2464174341E-04 after 2839 steps, step: 0.35310E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3141018033E-04 after 2840 steps, step: 0.17843E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2394032460E-04 after 2841 steps, step: 0.86049E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2432864659E-04 after 2842 steps, step: 0.33159E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3143115362E-04 after 2843 steps, step: 0.17189E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2480149054E-04 after 2844 steps, step: 0.11864E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2582616973E-04 after 2845 steps, step: 0.42294E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3444474880E-04 after 2846 steps, step: 0.27266E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2332771085E-04 after 2847 steps, step: 0.48429E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1812071084E-04 after 2848 steps, step: 0.18627E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2053050660E-04 after 2849 steps, step: 0.11974E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4842882040E-04 after 2850 steps, step: 0.40214E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1852318359E-04 after 2851 steps, step: 0.14839E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1761219518E-04 after 2852 steps, step: 0.75420E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2110194466E-04 after 2853 steps, step: 0.18889E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5250535284E-04 after 2854 steps, step: 0.39366E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2218865226E-04 after 2855 steps, step: 0.11645E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1656410811E-04 after 2856 steps, step: 0.13999E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2049252734E-04 after 2857 steps, step: 0.18765E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2873235638E-04 after 2858 steps, step: 0.25786E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3317506445E-04 after 2859 steps, step: 0.43008E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1734579026E-04 after 2860 steps, step: 0.64457E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2059983629E-04 after 2861 steps, step: 0.10431E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2460479619E-04 after 2862 steps, step: 0.13093E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5042027878E-04 after 2863 steps, step: 0.34365E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1894183116E-04 after 2864 steps, step: 0.13455E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1825988968E-04 after 2865 steps, step: 0.12080E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2313710567E-04 after 2866 steps, step: 0.20847E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4209339755E-04 after 2867 steps, step: 0.35324E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2454353147E-04 after 2868 steps, step: 0.30917E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1808793667E-04 after 2869 steps, step: 0.15748E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2700149180E-04 after 2870 steps, step: 0.18516E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2663320999E-04 after 2871 steps, step: 0.15105E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2266287832E-04 after 2872 steps, step: 0.17438E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3786396765E-04 after 2873 steps, step: 0.40143E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2427585463E-04 after 2874 steps, step: 0.18833E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1899060710E-04 after 2875 steps, step: 0.33857E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1981321519E-04 after 2876 steps, step: 0.18098E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3243516934E-04 after 2877 steps, step: 0.20618E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2244435125E-04 after 2878 steps, step: 0.11111E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1730602010E-04 after 2879 steps, step: 0.27970E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2162361207E-04 after 2880 steps, step: 0.13693E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1945750606E-04 after 2881 steps, step: 0.22220E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3688419647E-04 after 2882 steps, step: 0.28660E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1646541194E-04 after 2883 steps, step: 0.10648E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1501097939E-04 after 2884 steps, step: 0.89379E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1813433092E-04 after 2885 steps, step: 0.14528E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4250435304E-04 after 2886 steps, step: 0.33397E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1817386986E-04 after 2887 steps, step: 0.12561E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1457604762E-04 after 2888 steps, step: 0.12437E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1796189227E-04 after 2889 steps, step: 0.16440E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2321936193E-04 after 2890 steps, step: 0.23459E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3790672574E-04 after 2891 steps, step: 0.40777E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1473131615E-04 after 2892 steps, step: 0.79669E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1522636236E-04 after 2893 steps, step: 0.60192E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1923053835E-04 after 2894 steps, step: 0.10739E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4023045207E-04 after 2895 steps, step: 0.25986E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1929066597E-04 after 2896 steps, step: 0.20053E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1565334137E-04 after 2897 steps, step: 0.16385E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1994372773E-04 after 2898 steps, step: 0.21411E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3328838204E-04 after 2899 steps, step: 0.27704E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2004468877E-04 after 2900 steps, step: 0.19595E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1641777278E-04 after 2901 steps, step: 0.15904E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2474903714E-04 after 2902 steps, step: 0.17792E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2631421089E-04 after 2903 steps, step: 0.23631E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1985199530E-04 after 2904 steps, step: 0.24072E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2670326413E-04 after 2905 steps, step: 0.50032E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2294718550E-04 after 2906 steps, step: 0.19061E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1948876956E-04 after 2907 steps, step: 0.62181E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2884843842E-04 after 2908 steps, step: 0.28730E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2498582823E-04 after 2909 steps, step: 0.16531E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1658768558E-04 after 2910 steps, step: 0.37075E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1347400842E-04 after 2911 steps, step: 0.20097E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1694896755E-04 after 2912 steps, step: 0.17926E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4253439241E-04 after 2913 steps, step: 0.40238E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1449833081E-04 after 2914 steps, step: 0.66729E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1230685929E-04 after 2915 steps, step: 0.64544E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1572394145E-04 after 2916 steps, step: 0.10638E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2686705750E-04 after 2917 steps, step: 0.15867E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1512948105E-04 after 2918 steps, step: 0.14251E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1187059077E-04 after 2919 steps, step: 0.11865E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1770568046E-04 after 2920 steps, step: 0.15073E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2108547154E-04 after 2921 steps, step: 0.15708E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1473031329E-04 after 2922 steps, step: 0.10292E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1514476167E-04 after 2923 steps, step: 0.23122E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1895765993E-04 after 2924 steps, step: 0.14253E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1600798798E-04 after 2925 steps, step: 0.15798E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2970647369E-04 after 2926 steps, step: 0.33474E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1369290575E-04 after 2927 steps, step: 0.12411E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1245572999E-04 after 2928 steps, step: 0.72906E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1514900930E-04 after 2929 steps, step: 0.22065E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3651226466E-04 after 2930 steps, step: 0.26531E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1429955941E-04 after 2931 steps, step: 0.30431E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9946078787E-05 after 2932 steps, step: 0.76955E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1346118302E-04 after 2933 steps, step: 0.13376E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1456904255E-04 after 2934 steps, step: 0.14614E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4618428518E-04 after 2935 steps, step: 0.30756E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1166686879E-04 after 2936 steps, step: 0.94691E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8009851070E-05 after 2937 steps, step: 0.53768E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1047629678E-04 after 2938 steps, step: 0.93253E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1327604607E-04 after 2939 steps, step: 0.11556E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2807732874E-04 after 2940 steps, step: 0.29303E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8698402706E-05 after 2941 steps, step: 0.52728E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8524059319E-05 after 2942 steps, step: 0.39538E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1081823876E-04 after 2943 steps, step: 0.99592E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2971527075E-04 after 2944 steps, step: 0.23328E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1056539464E-04 after 2945 steps, step: 0.69002E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8093542022E-05 after 2946 steps, step: 0.76406E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1051463384E-04 after 2947 steps, step: 0.13033E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1216091583E-04 after 2948 steps, step: 0.15595E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4449079571E-04 after 2949 steps, step: 0.35189E-04 mylbfgs> Energy and RMS force= -1037.266615 0.9857241889E-05 after 2950 steps, step: 0.10289E-04 mylbfgs> Energy and RMS force= -1037.266615 0.7809127602E-05 after 2951 steps, step: 0.48883E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1075167911E-04 after 2952 steps, step: 0.96002E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1464969557E-04 after 2953 steps, step: 0.13122E-04 mylbfgs> Energy and RMS force= -1037.266615 0.2233146532E-04 after 2954 steps, step: 0.28184E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1007254729E-04 after 2955 steps, step: 0.73247E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1118180523E-04 after 2956 steps, step: 0.87575E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1316834562E-04 after 2957 steps, step: 0.10342E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3082306166E-04 after 2958 steps, step: 0.20406E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1053980304E-04 after 2959 steps, step: 0.97673E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7662266038E-05 after 2960 steps, step: 0.43504E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9729143903E-05 after 2961 steps, step: 0.76782E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1262123534E-04 after 2962 steps, step: 0.11468E-04 mylbfgs> Energy and RMS force= -1037.266615 0.1868005424E-04 after 2963 steps, step: 0.23161E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8642360422E-05 after 2964 steps, step: 0.63280E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8938396451E-05 after 2965 steps, step: 0.58562E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1047142003E-04 after 2966 steps, step: 0.70306E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2088782115E-04 after 2967 steps, step: 0.16622E-04 mylbfgs> Energy and RMS force= -1037.266615 0.8368515869E-05 after 2968 steps, step: 0.58302E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6628418936E-05 after 2969 steps, step: 0.46965E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8104879980E-05 after 2970 steps, step: 0.55446E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1135214670E-04 after 2971 steps, step: 0.78775E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9537733474E-05 after 2972 steps, step: 0.10934E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6511768782E-05 after 2973 steps, step: 0.51130E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8238208806E-05 after 2974 steps, step: 0.60905E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9542773587E-05 after 2975 steps, step: 0.42527E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7841073422E-05 after 2976 steps, step: 0.67470E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1815687711E-04 after 2977 steps, step: 0.12364E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6777422721E-05 after 2978 steps, step: 0.23444E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6021714405E-05 after 2979 steps, step: 0.14111E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7545883354E-05 after 2980 steps, step: 0.49903E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9621855155E-05 after 2981 steps, step: 0.72992E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1015645512E-04 after 2982 steps, step: 0.12455E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5545516450E-05 after 2983 steps, step: 0.18393E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6334424883E-05 after 2984 steps, step: 0.35827E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7281888931E-05 after 2985 steps, step: 0.60604E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1528150722E-04 after 2986 steps, step: 0.13651E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5419870677E-05 after 2987 steps, step: 0.20071E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4852528493E-05 after 2988 steps, step: 0.14571E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5992020241E-05 after 2989 steps, step: 0.33974E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9021976535E-05 after 2990 steps, step: 0.58199E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6362247369E-05 after 2991 steps, step: 0.76176E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4669393554E-05 after 2992 steps, step: 0.23800E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6172861425E-05 after 2993 steps, step: 0.36773E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7178972043E-05 after 2994 steps, step: 0.40717E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6053565864E-05 after 2995 steps, step: 0.57286E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1140738951E-04 after 2996 steps, step: 0.89633E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5506960143E-05 after 2997 steps, step: 0.24990E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5202061400E-05 after 2998 steps, step: 0.16954E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6307945412E-05 after 2999 steps, step: 0.44204E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1003416277E-04 after 3000 steps, step: 0.67496E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5888168611E-05 after 3001 steps, step: 0.67544E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4861010911E-05 after 3002 steps, step: 0.51935E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7311588362E-05 after 3003 steps, step: 0.96622E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6553472666E-05 after 3004 steps, step: 0.68395E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5105226213E-05 after 3005 steps, step: 0.60097E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6598177725E-05 after 3006 steps, step: 0.11807E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6590835396E-05 after 3007 steps, step: 0.57718E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5105494136E-05 after 3008 steps, step: 0.24032E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5886630954E-05 after 3009 steps, step: 0.76379E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6805770471E-05 after 3010 steps, step: 0.41977E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5132084239E-05 after 3011 steps, step: 0.19491E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4741223869E-05 after 3012 steps, step: 0.71680E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5960633957E-05 after 3013 steps, step: 0.28695E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5176100713E-05 after 3014 steps, step: 0.25479E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8971026719E-05 after 3015 steps, step: 0.79939E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6574441364E-05 after 3016 steps, step: 0.36209E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4592110869E-05 after 3017 steps, step: 0.83657E-06 mylbfgs> Energy and RMS force= -1037.266615 0.4016824581E-05 after 3018 steps, step: 0.24477E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6016827312E-05 after 3019 steps, step: 0.46391E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6654803804E-05 after 3020 steps, step: 0.82408E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4847314444E-05 after 3021 steps, step: 0.47551E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4306269969E-05 after 3022 steps, step: 0.26740E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5011152141E-05 after 3023 steps, step: 0.35074E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7345996364E-05 after 3024 steps, step: 0.65418E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4773423612E-05 after 3025 steps, step: 0.48373E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4574913807E-05 after 3026 steps, step: 0.37005E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5890521678E-05 after 3027 steps, step: 0.43489E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4739145276E-05 after 3028 steps, step: 0.37108E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4800453315E-05 after 3029 steps, step: 0.49851E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1178447157E-04 after 3030 steps, step: 0.58041E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4925685530E-05 after 3031 steps, step: 0.11232E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4309310123E-05 after 3032 steps, step: 0.14272E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5564684944E-05 after 3033 steps, step: 0.31042E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5730144259E-05 after 3034 steps, step: 0.43461E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7033630879E-05 after 3035 steps, step: 0.81449E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1177549689E-04 after 3036 steps, step: 0.14191E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3799583765E-05 after 3037 steps, step: 0.33271E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3758975249E-05 after 3038 steps, step: 0.14101E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7459076331E-05 after 3039 steps, step: 0.46754E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6922181545E-05 after 3040 steps, step: 0.70289E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4991979189E-05 after 3041 steps, step: 0.58643E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6071308049E-05 after 3042 steps, step: 0.12155E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6761102640E-05 after 3043 steps, step: 0.51199E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6441582949E-05 after 3044 steps, step: 0.38636E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1245228511E-04 after 3045 steps, step: 0.11271E-04 mylbfgs> Energy and RMS force= -1037.266615 0.6594251443E-05 after 3046 steps, step: 0.65964E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4713244624E-05 after 3047 steps, step: 0.17341E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4169517576E-05 after 3048 steps, step: 0.37604E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5211366379E-05 after 3049 steps, step: 0.53614E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1252272453E-04 after 3050 steps, step: 0.11090E-04 mylbfgs> Energy and RMS force= -1037.266615 0.5181549099E-05 after 3051 steps, step: 0.52432E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4274133676E-05 after 3052 steps, step: 0.25689E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7361972967E-05 after 3053 steps, step: 0.52336E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6441155356E-05 after 3054 steps, step: 0.56271E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5391011422E-05 after 3055 steps, step: 0.41071E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6398040536E-05 after 3056 steps, step: 0.81349E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1347521018E-04 after 3057 steps, step: 0.75536E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4917626987E-05 after 3058 steps, step: 0.23705E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3716754887E-05 after 3059 steps, step: 0.17019E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5127608244E-05 after 3060 steps, step: 0.35882E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5447714008E-05 after 3061 steps, step: 0.41494E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1967951902E-04 after 3062 steps, step: 0.10614E-04 mylbfgs> Energy and RMS force= -1037.266615 0.4212639739E-05 after 3063 steps, step: 0.26708E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3268570142E-05 after 3064 steps, step: 0.10258E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4610524383E-05 after 3065 steps, step: 0.26291E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5077772763E-05 after 3066 steps, step: 0.34015E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1696958303E-04 after 3067 steps, step: 0.89672E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4379859701E-05 after 3068 steps, step: 0.37614E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2922649079E-05 after 3069 steps, step: 0.16915E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3684425462E-05 after 3070 steps, step: 0.39572E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4553503331E-05 after 3071 steps, step: 0.49645E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1888305714E-04 after 3072 steps, step: 0.13321E-04 mylbfgs> Energy and RMS force= -1037.266615 0.3217089690E-05 after 3073 steps, step: 0.34174E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2705518793E-05 after 3074 steps, step: 0.46535E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3725918237E-05 after 3075 steps, step: 0.22397E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1044851331E-04 after 3076 steps, step: 0.47280E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3980920726E-05 after 3077 steps, step: 0.15363E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2841660178E-05 after 3078 steps, step: 0.23703E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3375358433E-05 after 3079 steps, step: 0.31427E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3672234183E-05 after 3080 steps, step: 0.36079E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1802779728E-04 after 3081 steps, step: 0.82904E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3144189637E-05 after 3082 steps, step: 0.26529E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2362677124E-05 after 3083 steps, step: 0.12138E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2813230320E-05 after 3084 steps, step: 0.33127E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3987903493E-05 after 3085 steps, step: 0.40916E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7675968122E-05 after 3086 steps, step: 0.86900E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2741107510E-05 after 3087 steps, step: 0.13280E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2635732599E-05 after 3088 steps, step: 0.14026E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3149122948E-05 after 3089 steps, step: 0.18634E-05 mylbfgs> Energy and RMS force= -1037.266615 0.5395795973E-05 after 3090 steps, step: 0.40757E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4345056420E-05 after 3091 steps, step: 0.52466E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2667378360E-05 after 3092 steps, step: 0.14296E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3177839766E-05 after 3093 steps, step: 0.25335E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4389556857E-05 after 3094 steps, step: 0.23639E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3622330765E-05 after 3095 steps, step: 0.33309E-05 mylbfgs> Energy and RMS force= -1037.266615 0.8398798113E-05 after 3096 steps, step: 0.71317E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2939021098E-05 after 3097 steps, step: 0.25711E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2557680454E-05 after 3098 steps, step: 0.65345E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3526371108E-05 after 3099 steps, step: 0.39233E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9385842466E-05 after 3100 steps, step: 0.67792E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3156781022E-05 after 3101 steps, step: 0.86600E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2227144203E-05 after 3102 steps, step: 0.14307E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3176790571E-05 after 3103 steps, step: 0.39884E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3408609818E-05 after 3104 steps, step: 0.38722E-05 mylbfgs> Energy and RMS force= -1037.266615 0.9316897207E-05 after 3105 steps, step: 0.80109E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2840756568E-05 after 3106 steps, step: 0.24264E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2107459706E-05 after 3107 steps, step: 0.65528E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2817996954E-05 after 3108 steps, step: 0.18022E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4554738121E-05 after 3109 steps, step: 0.36400E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3695255587E-05 after 3110 steps, step: 0.66758E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2935810288E-05 after 3111 steps, step: 0.36967E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3480123169E-05 after 3112 steps, step: 0.44921E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3706961949E-05 after 3113 steps, step: 0.17284E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3170343239E-05 after 3114 steps, step: 0.26125E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7380648646E-05 after 3115 steps, step: 0.46102E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2927234192E-05 after 3116 steps, step: 0.23102E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2571827701E-05 after 3117 steps, step: 0.16899E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3570022665E-05 after 3118 steps, step: 0.38177E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6288432689E-05 after 3119 steps, step: 0.46596E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3376267840E-05 after 3120 steps, step: 0.27114E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2412712823E-05 after 3121 steps, step: 0.25086E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3164052220E-05 after 3122 steps, step: 0.18728E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4296416151E-05 after 3123 steps, step: 0.26744E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2733840967E-05 after 3124 steps, step: 0.13175E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2404322486E-05 after 3125 steps, step: 0.13357E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3632412363E-05 after 3126 steps, step: 0.17703E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3507484528E-05 after 3127 steps, step: 0.24063E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2575232259E-05 after 3128 steps, step: 0.18262E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3053903576E-05 after 3129 steps, step: 0.27203E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3046298191E-05 after 3130 steps, step: 0.14821E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2729937728E-05 after 3131 steps, step: 0.12114E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6727278233E-05 after 3132 steps, step: 0.32691E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2550141228E-05 after 3133 steps, step: 0.79267E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2264128985E-05 after 3134 steps, step: 0.52650E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2540579485E-05 after 3135 steps, step: 0.27497E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2698737389E-05 after 3136 steps, step: 0.37656E-05 mylbfgs> Energy and RMS force= -1037.266615 0.6006979207E-05 after 3137 steps, step: 0.81597E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2105916985E-05 after 3138 steps, step: 0.13157E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1847681316E-05 after 3139 steps, step: 0.66723E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2829522557E-05 after 3140 steps, step: 0.22305E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3582324542E-05 after 3141 steps, step: 0.40532E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2390148998E-05 after 3142 steps, step: 0.23253E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2630087191E-05 after 3143 steps, step: 0.42642E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3535445473E-05 after 3144 steps, step: 0.28812E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2763582658E-05 after 3145 steps, step: 0.13072E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3537175782E-05 after 3146 steps, step: 0.44932E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3706517052E-05 after 3147 steps, step: 0.19623E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2554779845E-05 after 3148 steps, step: 0.42657E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2098577691E-05 after 3149 steps, step: 0.34075E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2445212019E-05 after 3150 steps, step: 0.24339E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3756249949E-05 after 3151 steps, step: 0.65486E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1823597629E-05 after 3152 steps, step: 0.14616E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2016775169E-05 after 3153 steps, step: 0.10074E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2399675027E-05 after 3154 steps, step: 0.23709E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7983400610E-05 after 3155 steps, step: 0.56195E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1883112348E-05 after 3156 steps, step: 0.90443E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1437445568E-05 after 3157 steps, step: 0.90802E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1839240843E-05 after 3158 steps, step: 0.29688E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2477294005E-05 after 3159 steps, step: 0.28551E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3868177574E-05 after 3160 steps, step: 0.64425E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1522366357E-05 after 3161 steps, step: 0.11364E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1536005539E-05 after 3162 steps, step: 0.64314E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1999585850E-05 after 3163 steps, step: 0.10182E-05 mylbfgs> Energy and RMS force= -1037.266615 0.4367310134E-05 after 3164 steps, step: 0.34465E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1679627581E-05 after 3165 steps, step: 0.12695E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1425966139E-05 after 3166 steps, step: 0.16900E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1815904927E-05 after 3167 steps, step: 0.21675E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2838453037E-05 after 3168 steps, step: 0.28300E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2356039769E-05 after 3169 steps, step: 0.35133E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1442764934E-05 after 3170 steps, step: 0.93377E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1847646808E-05 after 3171 steps, step: 0.16996E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2447573585E-05 after 3172 steps, step: 0.10518E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1978784412E-05 after 3173 steps, step: 0.17418E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3261414683E-05 after 3174 steps, step: 0.32727E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1775437214E-05 after 3175 steps, step: 0.25859E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1646094998E-05 after 3176 steps, step: 0.59194E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1962601133E-05 after 3177 steps, step: 0.19723E-05 mylbfgs> Energy and RMS force= -1037.266615 0.7124175297E-05 after 3178 steps, step: 0.30490E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1630536036E-05 after 3179 steps, step: 0.97966E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1296896799E-05 after 3180 steps, step: 0.36648E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1721462968E-05 after 3181 steps, step: 0.20243E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2836051736E-05 after 3182 steps, step: 0.25340E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1817068914E-05 after 3183 steps, step: 0.35055E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1542795015E-05 after 3184 steps, step: 0.23855E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3777530571E-05 after 3185 steps, step: 0.30065E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1837136649E-05 after 3186 steps, step: 0.56480E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1578323205E-05 after 3187 steps, step: 0.84606E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2008790251E-05 after 3188 steps, step: 0.19361E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3264416657E-05 after 3189 steps, step: 0.24371E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1756484867E-05 after 3190 steps, step: 0.16040E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1349328099E-05 after 3191 steps, step: 0.19373E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1637801626E-05 after 3192 steps, step: 0.11871E-05 mylbfgs> Energy and RMS force= -1037.266615 0.3130538051E-05 after 3193 steps, step: 0.23842E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1387029435E-05 after 3194 steps, step: 0.56311E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1346161791E-05 after 3195 steps, step: 0.67491E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1568933956E-05 after 3196 steps, step: 0.84556E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2181877412E-05 after 3197 steps, step: 0.15622E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2953719201E-05 after 3198 steps, step: 0.28125E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1134739428E-05 after 3199 steps, step: 0.50191E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1213078878E-05 after 3200 steps, step: 0.47854E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1508024823E-05 after 3201 steps, step: 0.77543E-06 mylbfgs> Energy and RMS force= -1037.266615 0.3521104788E-05 after 3202 steps, step: 0.19225E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1428159649E-05 after 3203 steps, step: 0.10283E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1101019771E-05 after 3204 steps, step: 0.52160E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1360361842E-05 after 3205 steps, step: 0.80080E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2587782502E-05 after 3206 steps, step: 0.11730E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1416456093E-05 after 3207 steps, step: 0.76424E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1080000139E-05 after 3208 steps, step: 0.75214E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1310333230E-05 after 3209 steps, step: 0.62186E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2408074291E-05 after 3210 steps, step: 0.12239E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1276815923E-05 after 3211 steps, step: 0.76278E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1088200692E-05 after 3212 steps, step: 0.10604E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1260269311E-05 after 3213 steps, step: 0.13547E-05 mylbfgs> Energy and RMS force= -1037.266615 0.2441722469E-05 after 3214 steps, step: 0.18613E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1299778114E-05 after 3215 steps, step: 0.14884E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1037412365E-05 after 3216 steps, step: 0.51067E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1233653360E-05 after 3217 steps, step: 0.85183E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2207103941E-05 after 3218 steps, step: 0.14344E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1278214136E-05 after 3219 steps, step: 0.92418E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1014284020E-05 after 3220 steps, step: 0.13766E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1326820361E-05 after 3221 steps, step: 0.13247E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1675691853E-05 after 3222 steps, step: 0.19995E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1184547886E-05 after 3223 steps, step: 0.97873E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1101867767E-05 after 3224 steps, step: 0.10772E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1353564003E-05 after 3225 steps, step: 0.11722E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1593101064E-05 after 3226 steps, step: 0.18873E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1338286854E-05 after 3227 steps, step: 0.13013E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1015405116E-05 after 3228 steps, step: 0.56112E-06 mylbfgs> Energy and RMS force= -1037.266615 0.1090364324E-05 after 3229 steps, step: 0.75106E-06 mylbfgs> Energy and RMS force= -1037.266615 0.2238171767E-05 after 3230 steps, step: 0.13044E-05 mylbfgs> Energy and RMS force= -1037.266615 0.1107943492E-05 after 3231 steps, step: 0.63665E-06 mylbfgs> Energy and RMS force= -1037.266615 0.9488546226E-06 after 3232 steps, step: 0.67412E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0004492709 mylbfgs> Final energy is -1037.2666149996658 Plus side of path: 3233 steps. Energy= -1037.266615 time= 169.68 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40029507501 -1034.40379230388 -0.695496551611541E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40379230389 -1034.40491068066 -0.807334229807566E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40491068071 -1034.40468474269 -0.807334234355039E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40465802082 -1034.40491068068 -0.807334231353707E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40491068071 -1034.40492749603 -0.809015766844823E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40492749602 -1034.40487664998 -0.809015765935328E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493494564 -1034.40492749602 -0.809760728088804E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493086543 -1034.40493494564 -0.809760727452158E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493494563 -1034.40493418545 -0.809760726838249E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493415168 -1034.40493494563 -0.809760726474451E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493494563 -1034.40493495543 -0.809761707159851E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493495544 -1034.40493477641 -0.809761707387224E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493499525 -1034.40493495544 -0.809765689155029E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493499294 -1034.40493499526 -0.809765689746200E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493499525 -1034.40493498641 -0.809765688427433E-02 golden> energy at ts, C and D and diff= -1034.39683733836 -1034.40493499683 -1034.40493499526 -0.809765846702248E-02 path> golden section - pushoff, energy, delta, step: -1034.40493499683 -0.809765846702248E-02 -1.57235589634184 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1034.404935 0.6595911271E-01 after 0 steps energy increase: -1034.40493499668 to -1027.53972384138 decreasing step to 0.10000000E-01 energy increase: -1034.40493499668 to -1034.35790209439 decreasing step to 0.10000000E-02 mylbfgs> Energy and RMS force= -1034.406636 0.3994009618E-01 after 1 steps, step: 0.10000E-02 mylbfgs> Energy and RMS force= -1034.408117 0.3017470387E-01 after 2 steps, step: 0.15436E-02 mylbfgs> Energy and RMS force= -1034.408890 0.2923785044E-01 after 3 steps, step: 0.19180E-02 mylbfgs> Energy and RMS force= -1034.409071 0.2765300417E-01 after 4 steps, step: 0.10191E-02 mylbfgs> Energy and RMS force= -1034.409248 0.1217957266E-01 after 5 steps, step: 0.36101E-03 mylbfgs> Energy and RMS force= -1034.409363 0.9295431888E-02 after 6 steps, step: 0.34791E-03 mylbfgs> Energy and RMS force= -1034.409579 0.1277635770E-01 after 7 steps, step: 0.10997E-02 mylbfgs> Energy and RMS force= -1034.409756 0.1269406819E-01 after 8 steps, step: 0.12689E-02 energy increase: -1034.40975601306 to -1034.40952620376 decreasing step to 0.23698140E-03 mylbfgs> Energy and RMS force= -1034.409790 0.1080582591E-01 after 9 steps, step: 0.23698E-03 mylbfgs> Energy and RMS force= -1034.409900 0.6583399528E-02 after 10 steps, step: 0.12096E-02 mylbfgs> Energy and RMS force= -1034.409963 0.6082014964E-02 after 11 steps, step: 0.57778E-03 mylbfgs> Energy and RMS force= -1034.410089 0.9913397548E-02 after 12 steps, step: 0.16068E-02 mylbfgs> Energy and RMS force= -1034.410034 0.2624692456E-01 after 13 steps, step: 0.18527E-02 mylbfgs> Energy and RMS force= -1034.410181 0.6743190944E-02 after 14 steps, step: 0.68061E-03 mylbfgs> Energy and RMS force= -1034.410211 0.5060549310E-02 after 15 steps, step: 0.19372E-03 mylbfgs> Energy and RMS force= -1034.410283 0.7548224760E-02 after 16 steps, step: 0.95946E-03 mylbfgs> Energy and RMS force= -1034.410346 0.7839389044E-02 after 17 steps, step: 0.11158E-02 mylbfgs> Energy and RMS force= -1034.410334 0.2731661596E-01 after 18 steps, step: 0.26141E-02 mylbfgs> Energy and RMS force= -1034.410469 0.4962286559E-02 after 19 steps, step: 0.44147E-03 mylbfgs> Energy and RMS force= -1034.410485 0.3257953177E-02 after 20 steps, step: 0.17378E-03 mylbfgs> Energy and RMS force= -1034.410507 0.4018859143E-02 after 21 steps, step: 0.45991E-03 mylbfgs> Energy and RMS force= -1034.410539 0.5777632953E-02 after 22 steps, step: 0.67770E-03 mylbfgs> Energy and RMS force= -1034.410567 0.9731352250E-02 after 23 steps, step: 0.17313E-02 mylbfgs> Energy and RMS force= -1034.410603 0.4080869266E-02 after 24 steps, step: 0.47055E-03 mylbfgs> Energy and RMS force= -1034.410620 0.3939721031E-02 after 25 steps, step: 0.27057E-03 mylbfgs> Energy and RMS force= -1034.410643 0.4539558990E-02 after 26 steps, step: 0.54308E-03 mylbfgs> Energy and RMS force= -1034.410676 0.8529958682E-02 after 27 steps, step: 0.13499E-02 mylbfgs> Energy and RMS force= -1034.410708 0.5864720525E-02 after 28 steps, step: 0.13635E-02 mylbfgs> Energy and RMS force= -1034.410730 0.3993551999E-02 after 29 steps, step: 0.39320E-03 mylbfgs> Energy and RMS force= -1034.410757 0.4896529116E-02 after 30 steps, step: 0.77780E-03 mylbfgs> Energy and RMS force= -1034.410782 0.5985599340E-02 after 31 steps, step: 0.82495E-03 mylbfgs> Energy and RMS force= -1034.410831 0.6261907373E-02 after 32 steps, step: 0.18396E-02 mylbfgs> Energy and RMS force= -1034.410810 0.2070849613E-01 after 33 steps, step: 0.31825E-02 mylbfgs> Energy and RMS force= -1034.410899 0.5213275403E-02 after 34 steps, step: 0.40336E-03 mylbfgs> Energy and RMS force= -1034.410916 0.3496236554E-02 after 35 steps, step: 0.16071E-03 mylbfgs> Energy and RMS force= -1034.410945 0.4517218562E-02 after 36 steps, step: 0.94818E-03 mylbfgs> Energy and RMS force= -1034.410973 0.4862174603E-02 after 37 steps, step: 0.12332E-02 mylbfgs> Energy and RMS force= -1034.410965 0.1482695376E-01 after 38 steps, step: 0.32198E-02 mylbfgs> Energy and RMS force= -1034.411020 0.3272369542E-02 after 39 steps, step: 0.52631E-03 mylbfgs> Energy and RMS force= -1034.411029 0.2840014057E-02 after 40 steps, step: 0.11200E-03 mylbfgs> Energy and RMS force= -1034.411049 0.3534004503E-02 after 41 steps, step: 0.61932E-03 mylbfgs> Energy and RMS force= -1034.411067 0.7686355592E-02 after 42 steps, step: 0.11298E-02 mylbfgs> Energy and RMS force= -1034.411092 0.4122947216E-02 after 43 steps, step: 0.10730E-02 mylbfgs> Energy and RMS force= -1034.411115 0.3407174291E-02 after 44 steps, step: 0.12075E-02 mylbfgs> Energy and RMS force= -1034.411136 0.4989471936E-02 after 45 steps, step: 0.12821E-02 mylbfgs> Energy and RMS force= -1034.411157 0.6102142030E-02 after 46 steps, step: 0.17113E-02 mylbfgs> Energy and RMS force= -1034.411177 0.3603197946E-02 after 47 steps, step: 0.45065E-03 mylbfgs> Energy and RMS force= -1034.411200 0.3565966779E-02 after 48 steps, step: 0.74393E-03 mylbfgs> Energy and RMS force= -1034.411215 0.4730895910E-02 after 49 steps, step: 0.78508E-03 mylbfgs> Energy and RMS force= -1034.411239 0.4037174572E-02 after 50 steps, step: 0.15495E-02 mylbfgs> Energy and RMS force= -1034.411260 0.6007306926E-02 after 51 steps, step: 0.16332E-02 mylbfgs> Energy and RMS force= -1034.411282 0.3872893080E-02 after 52 steps, step: 0.10588E-02 mylbfgs> Energy and RMS force= -1034.411305 0.3946773286E-02 after 53 steps, step: 0.90854E-03 mylbfgs> Energy and RMS force= -1034.411333 0.6062157405E-02 after 54 steps, step: 0.16568E-02 mylbfgs> Energy and RMS force= -1034.411362 0.6320964845E-02 after 55 steps, step: 0.24840E-02 mylbfgs> Energy and RMS force= -1034.411387 0.4109475745E-02 after 56 steps, step: 0.76762E-03 mylbfgs> Energy and RMS force= -1034.411413 0.4291174501E-02 after 57 steps, step: 0.12706E-02 mylbfgs> Energy and RMS force= -1034.411433 0.5388510589E-02 after 58 steps, step: 0.12605E-02 mylbfgs> Energy and RMS force= -1034.411465 0.4563251644E-02 after 59 steps, step: 0.20609E-02 mylbfgs> Energy and RMS force= -1034.411494 0.9347705410E-02 after 60 steps, step: 0.32796E-02 mylbfgs> Energy and RMS force= -1034.411527 0.4032366539E-02 after 61 steps, step: 0.14410E-02 mylbfgs> Energy and RMS force= -1034.411543 0.3442204288E-02 after 62 steps, step: 0.24523E-03 mylbfgs> Energy and RMS force= -1034.411568 0.4984205954E-02 after 63 steps, step: 0.10007E-02 mylbfgs> Energy and RMS force= -1034.411590 0.8185742884E-02 after 64 steps, step: 0.22677E-02 mylbfgs> Energy and RMS force= -1034.411615 0.4862820197E-02 after 65 steps, step: 0.10054E-02 mylbfgs> Energy and RMS force= -1034.411650 0.4052000961E-02 after 66 steps, step: 0.25812E-02 mylbfgs> Energy and RMS force= -1034.411671 0.4469844306E-02 after 67 steps, step: 0.15423E-02 mylbfgs> Energy and RMS force= -1034.411689 0.1500926552E-01 after 68 steps, step: 0.50982E-02 mylbfgs> Energy and RMS force= -1034.411746 0.4526561158E-02 after 69 steps, step: 0.94546E-03 mylbfgs> Energy and RMS force= -1034.411763 0.3620627021E-02 after 70 steps, step: 0.25452E-03 mylbfgs> Energy and RMS force= -1034.411794 0.4631999897E-02 after 71 steps, step: 0.12444E-02 mylbfgs> Energy and RMS force= -1034.411828 0.8886173411E-02 after 72 steps, step: 0.29243E-02 mylbfgs> Energy and RMS force= -1034.411871 0.5579748637E-02 after 73 steps, step: 0.30577E-02 mylbfgs> Energy and RMS force= -1034.411913 0.4459338606E-02 after 74 steps, step: 0.35437E-02 mylbfgs> Energy and RMS force= -1034.411942 0.8200225060E-02 after 75 steps, step: 0.38553E-02 mylbfgs> Energy and RMS force= -1034.411972 0.5221894684E-02 after 76 steps, step: 0.12943E-02 mylbfgs> Energy and RMS force= -1034.412003 0.4737739099E-02 after 77 steps, step: 0.98016E-03 mylbfgs> Energy and RMS force= -1034.412037 0.5139332396E-02 after 78 steps, step: 0.19136E-02 mylbfgs> Energy and RMS force= -1034.412057 0.1016163231E-01 after 79 steps, step: 0.34329E-02 mylbfgs> Energy and RMS force= -1034.412090 0.4563910748E-02 after 80 steps, step: 0.10354E-02 mylbfgs> Energy and RMS force= -1034.412114 0.3829337469E-02 after 81 steps, step: 0.14188E-02 mylbfgs> Energy and RMS force= -1034.412137 0.4848989855E-02 after 82 steps, step: 0.19784E-02 mylbfgs> Energy and RMS force= -1034.412174 0.8390926939E-02 after 83 steps, step: 0.34224E-02 mylbfgs> Energy and RMS force= -1034.412222 0.5946410613E-02 after 84 steps, step: 0.46420E-02 mylbfgs> Energy and RMS force= -1034.412263 0.4369540714E-02 after 85 steps, step: 0.21401E-02 mylbfgs> Energy and RMS force= -1034.412307 0.7407376510E-02 after 86 steps, step: 0.32084E-02 mylbfgs> Energy and RMS force= -1034.412333 0.6914837459E-02 after 87 steps, step: 0.20965E-02 mylbfgs> Energy and RMS force= -1034.412353 0.4476006620E-02 after 88 steps, step: 0.34812E-03 mylbfgs> Energy and RMS force= -1034.412390 0.4399652356E-02 after 89 steps, step: 0.24620E-02 mylbfgs> Energy and RMS force= -1034.412410 0.5425837809E-02 after 90 steps, step: 0.21434E-02 mylbfgs> Energy and RMS force= -1034.412451 0.4751132809E-02 after 91 steps, step: 0.47846E-02 mylbfgs> Energy and RMS force= -1034.412475 0.8321728734E-02 after 92 steps, step: 0.29141E-02 mylbfgs> Energy and RMS force= -1034.412504 0.4589307020E-02 after 93 steps, step: 0.75168E-03 mylbfgs> Energy and RMS force= -1034.412529 0.3967197256E-02 after 94 steps, step: 0.59931E-03 mylbfgs> Energy and RMS force= -1034.412553 0.5117871363E-02 after 95 steps, step: 0.14604E-02 mylbfgs> Energy and RMS force= -1034.412580 0.7487705305E-02 after 96 steps, step: 0.41184E-02 mylbfgs> Energy and RMS force= -1034.412605 0.3640166062E-02 after 97 steps, step: 0.14867E-02 mylbfgs> Energy and RMS force= -1034.412619 0.3224006467E-02 after 98 steps, step: 0.11780E-02 mylbfgs> Energy and RMS force= -1034.412634 0.3609257184E-02 after 99 steps, step: 0.12578E-02 mylbfgs> Energy and RMS force= -1034.412649 0.7720129999E-02 after 100 steps, step: 0.26439E-02 mylbfgs> Energy and RMS force= -1034.412671 0.3749287757E-02 after 101 steps, step: 0.83378E-03 mylbfgs> Energy and RMS force= -1034.412686 0.3434585850E-02 after 102 steps, step: 0.55979E-03 mylbfgs> Energy and RMS force= -1034.412704 0.4373314051E-02 after 103 steps, step: 0.11988E-02 mylbfgs> Energy and RMS force= -1034.412728 0.8522094106E-02 after 104 steps, step: 0.31040E-02 mylbfgs> Energy and RMS force= -1034.412759 0.4915035600E-02 after 105 steps, step: 0.20851E-02 mylbfgs> Energy and RMS force= -1034.412789 0.3851045606E-02 after 106 steps, step: 0.25881E-02 mylbfgs> Energy and RMS force= -1034.412813 0.4261653370E-02 after 107 steps, step: 0.22287E-02 mylbfgs> Energy and RMS force= -1034.412830 0.9958449202E-02 after 108 steps, step: 0.39305E-02 mylbfgs> Energy and RMS force= -1034.412862 0.4256089013E-02 after 109 steps, step: 0.93799E-03 mylbfgs> Energy and RMS force= -1034.412881 0.3609903808E-02 after 110 steps, step: 0.64396E-03 mylbfgs> Energy and RMS force= -1034.412903 0.4431197188E-02 after 111 steps, step: 0.15900E-02 mylbfgs> Energy and RMS force= -1034.412923 0.8930099928E-02 after 112 steps, step: 0.32451E-02 mylbfgs> Energy and RMS force= -1034.412951 0.4144504970E-02 after 113 steps, step: 0.19238E-02 mylbfgs> Energy and RMS force= -1034.412970 0.3304485896E-02 after 114 steps, step: 0.16403E-02 mylbfgs> Energy and RMS force= -1034.412989 0.4208157930E-02 after 115 steps, step: 0.17373E-02 mylbfgs> Energy and RMS force= -1034.413021 0.6644439374E-02 after 116 steps, step: 0.32770E-02 mylbfgs> Energy and RMS force= -1034.413055 0.7837317034E-02 after 117 steps, step: 0.55580E-02 mylbfgs> Energy and RMS force= -1034.413087 0.4195078700E-02 after 118 steps, step: 0.76569E-03 mylbfgs> Energy and RMS force= -1034.413116 0.4519235789E-02 after 119 steps, step: 0.10818E-02 mylbfgs> Energy and RMS force= -1034.413140 0.5293551694E-02 after 120 steps, step: 0.18445E-02 mylbfgs> Energy and RMS force= -1034.413184 0.8758918577E-02 after 121 steps, step: 0.66604E-02 mylbfgs> Energy and RMS force= -1034.413226 0.5236918245E-02 after 122 steps, step: 0.32914E-02 mylbfgs> Energy and RMS force= -1034.413255 0.5132895984E-02 after 123 steps, step: 0.21739E-02 mylbfgs> Energy and RMS force= -1034.413294 0.6834429712E-02 after 124 steps, step: 0.36724E-02 mylbfgs> Energy and RMS force= -1034.413337 0.9273360896E-02 after 125 steps, step: 0.55609E-02 mylbfgs> Energy and RMS force= -1034.413383 0.6068280487E-02 after 126 steps, step: 0.27447E-02 mylbfgs> Energy and RMS force= -1034.413442 0.5858311577E-02 after 127 steps, step: 0.49492E-02 mylbfgs> Energy and RMS force= -1034.413481 0.7000099767E-02 after 128 steps, step: 0.36454E-02 mylbfgs> Energy and RMS force= -1034.413552 0.7051824405E-02 after 129 steps, step: 0.75191E-02 mylbfgs> Energy and RMS force= -1034.413553 0.2165516471E-01 after 130 steps, step: 0.12521E-01 mylbfgs> Energy and RMS force= -1034.413660 0.6742786733E-02 after 131 steps, step: 0.13990E-02 mylbfgs> Energy and RMS force= -1034.413694 0.5254421312E-02 after 132 steps, step: 0.53628E-03 mylbfgs> Energy and RMS force= -1034.413752 0.6566631550E-02 after 133 steps, step: 0.39660E-02 mylbfgs> Energy and RMS force= -1034.413827 0.6867925100E-02 after 134 steps, step: 0.73462E-02 mylbfgs> Energy and RMS force= -1034.413781 0.2789003916E-01 after 135 steps, step: 0.16439E-01 mylbfgs> Energy and RMS force= -1034.413951 0.6558865572E-02 after 136 steps, step: 0.44017E-03 mylbfgs> Energy and RMS force= -1034.413985 0.4694798479E-02 after 137 steps, step: 0.11091E-02 mylbfgs> Energy and RMS force= -1034.414057 0.6666047051E-02 after 138 steps, step: 0.62117E-02 mylbfgs> Energy and RMS force= -1034.414125 0.1008676027E-01 after 139 steps, step: 0.77506E-02 mylbfgs> Energy and RMS force= -1034.414208 0.7481359718E-02 after 140 steps, step: 0.12693E-01 mylbfgs> Energy and RMS force= -1034.414271 0.5366253845E-02 after 141 steps, step: 0.32248E-02 mylbfgs> Energy and RMS force= -1034.414353 0.7241876818E-02 after 142 steps, step: 0.55766E-02 mylbfgs> Energy and RMS force= -1034.414383 0.1508129702E-01 after 143 steps, step: 0.73977E-02 mylbfgs> Energy and RMS force= -1034.414445 0.7258096057E-02 after 144 steps, step: 0.19336E-02 mylbfgs> Energy and RMS force= -1034.414502 0.5627518021E-02 after 145 steps, step: 0.46640E-02 mylbfgs> Energy and RMS force= -1034.414548 0.7299611672E-02 after 146 steps, step: 0.57126E-02 mylbfgs> Energy and RMS force= -1034.414643 0.8436208241E-02 after 147 steps, step: 0.10389E-01 energy increase: -1034.41464296166 to -1034.41450650184 decreasing step to 0.22194873E-02 mylbfgs> Energy and RMS force= -1034.414667 0.8437086089E-02 after 148 steps, step: 0.22195E-02 mylbfgs> Energy and RMS force= -1034.414790 0.7083519764E-02 after 149 steps, step: 0.15254E-01 mylbfgs> Energy and RMS force= -1034.414893 0.9565085496E-02 after 150 steps, step: 0.12032E-01 mylbfgs> Energy and RMS force= -1034.415003 0.8472292612E-02 after 151 steps, step: 0.13265E-01 mylbfgs> Energy and RMS force= -1034.415063 0.7432821192E-02 after 152 steps, step: 0.60898E-03 mylbfgs> Energy and RMS force= -1034.415123 0.6735660916E-02 after 153 steps, step: 0.90171E-03 mylbfgs> Energy and RMS force= -1034.415219 0.7621428940E-02 after 154 steps, step: 0.49251E-02 mylbfgs> Energy and RMS force= -1034.415321 0.1320217096E-01 after 155 steps, step: 0.18402E-01 mylbfgs> Energy and RMS force= -1034.415406 0.7641272842E-02 after 156 steps, step: 0.11759E-01 mylbfgs> Energy and RMS force= -1034.415455 0.5710713431E-02 after 157 steps, step: 0.55121E-02 mylbfgs> Energy and RMS force= -1034.415519 0.6946644409E-02 after 158 steps, step: 0.84439E-02 mylbfgs> Energy and RMS force= -1034.415582 0.1315516888E-01 after 159 steps, step: 0.11528E-01 mylbfgs> Energy and RMS force= -1034.415658 0.7342733295E-02 after 160 steps, step: 0.14130E-02 mylbfgs> Energy and RMS force= -1034.415737 0.6465999675E-02 after 161 steps, step: 0.18621E-02 mylbfgs> Energy and RMS force= -1034.415802 0.7670571025E-02 after 162 steps, step: 0.47484E-02 mylbfgs> Energy and RMS force= -1034.415903 0.1701383405E-01 after 163 steps, step: 0.19303E-01 mylbfgs> Energy and RMS force= -1034.416020 0.8509593485E-02 after 164 steps, step: 0.87484E-02 mylbfgs> Energy and RMS force= -1034.416083 0.7254609716E-02 after 165 steps, step: 0.53952E-02 mylbfgs> Energy and RMS force= -1034.416172 0.8888359246E-02 after 166 steps, step: 0.10809E-01 mylbfgs> Energy and RMS force= -1034.416244 0.1738868461E-01 after 167 steps, step: 0.15668E-01 mylbfgs> Energy and RMS force= -1034.416342 0.8558778689E-02 after 168 steps, step: 0.25674E-02 mylbfgs> Energy and RMS force= -1034.416426 0.6800164073E-02 after 169 steps, step: 0.39272E-02 mylbfgs> Energy and RMS force= -1034.416488 0.7623300512E-02 after 170 steps, step: 0.50762E-02 mylbfgs> Energy and RMS force= -1034.416644 0.1312752582E-01 after 171 steps, step: 0.17250E-01 mylbfgs> Energy and RMS force= -1034.416700 0.2034563517E-01 after 172 steps, step: 0.28314E-01 mylbfgs> Energy and RMS force= -1034.416839 0.7083709796E-02 after 173 steps, step: 0.36739E-02 mylbfgs> Energy and RMS force= -1034.416900 0.7058665396E-02 after 174 steps, step: 0.16387E-02 mylbfgs> Energy and RMS force= -1034.416996 0.9265334565E-02 after 175 steps, step: 0.73895E-02 mylbfgs> Energy and RMS force= -1034.417166 0.1353236155E-01 after 176 steps, step: 0.17113E-01 mylbfgs> Energy and RMS force= -1034.417278 0.2002872931E-01 after 177 steps, step: 0.36028E-01 mylbfgs> Energy and RMS force= -1034.417443 0.8353473023E-02 after 178 steps, step: 0.86939E-03 mylbfgs> Energy and RMS force= -1034.417541 0.8528665542E-02 after 179 steps, step: 0.36287E-02 mylbfgs> Energy and RMS force= -1034.417639 0.1081846699E-01 after 180 steps, step: 0.95955E-02 mylbfgs> Energy and RMS force= -1034.417717 0.2478966714E-01 after 181 steps, step: 0.23799E-01 mylbfgs> Energy and RMS force= -1034.417887 0.9107855475E-02 after 182 steps, step: 0.67352E-02 mylbfgs> Energy and RMS force= -1034.417965 0.7336948805E-02 after 183 steps, step: 0.58922E-02 mylbfgs> Energy and RMS force= -1034.418047 0.8910757246E-02 after 184 steps, step: 0.87308E-02 mylbfgs> Energy and RMS force= -1034.418182 0.9626265005E-02 after 185 steps, step: 0.14223E-01 mylbfgs> Energy and RMS force= -1034.418129 0.3570326044E-01 after 186 steps, step: 0.28163E-01 mylbfgs> Energy and RMS force= -1034.418418 0.8486458914E-02 after 187 steps, step: 0.12860E-02 mylbfgs> Energy and RMS force= -1034.418478 0.6232782054E-02 after 188 steps, step: 0.89416E-03 mylbfgs> Energy and RMS force= -1034.418596 0.9224619825E-02 after 189 steps, step: 0.89271E-02 mylbfgs> Energy and RMS force= -1034.418722 0.1530636613E-01 after 190 steps, step: 0.16057E-01 mylbfgs> Energy and RMS force= -1034.418900 0.1120849783E-01 after 191 steps, step: 0.22181E-01 mylbfgs> Energy and RMS force= -1034.419108 0.9648809444E-02 after 192 steps, step: 0.21145E-01 mylbfgs> Energy and RMS force= -1034.419321 0.2408813131E-01 after 193 steps, step: 0.41131E-01 mylbfgs> Energy and RMS force= -1034.419559 0.1454447518E-01 after 194 steps, step: 0.12615E-01 mylbfgs> Energy and RMS force= -1034.419742 0.1231685876E-01 after 195 steps, step: 0.61848E-02 mylbfgs> Energy and RMS force= -1034.420031 0.1695860753E-01 after 196 steps, step: 0.25297E-01 mylbfgs> Energy and RMS force= -1034.420230 0.2360690076E-01 after 197 steps, step: 0.32722E-01 mylbfgs> Energy and RMS force= -1034.420450 0.1613268499E-01 after 198 steps, step: 0.14586E-01 mylbfgs> Energy and RMS force= -1034.420872 0.1404071556E-01 after 199 steps, step: 0.48211E-01 mylbfgs> Energy and RMS force= -1034.421137 0.1640085985E-01 after 200 steps, step: 0.29504E-01 mylbfgs> Energy and RMS force= -1034.421519 0.3354610275E-01 after 201 steps, step: 0.86650E-01 mylbfgs> Energy and RMS force= -1034.421972 0.1724214139E-01 after 202 steps, step: 0.20461E-01 mylbfgs> Energy and RMS force= -1034.422220 0.1441668745E-01 after 203 steps, step: 0.14123E-02 mylbfgs> Energy and RMS force= -1034.422563 0.1808399511E-01 after 204 steps, step: 0.21148E-01 mylbfgs> Energy and RMS force= -1034.422845 0.2860810341E-01 after 205 steps, step: 0.48681E-01 mylbfgs> Energy and RMS force= -1034.423160 0.1715342002E-01 after 206 steps, step: 0.21538E-01 mylbfgs> Energy and RMS force= -1034.423548 0.1401648813E-01 after 207 steps, step: 0.51471E-01 mylbfgs> Energy and RMS force= -1034.423795 0.1608652790E-01 after 208 steps, step: 0.27856E-01 mylbfgs> Energy and RMS force= -1034.424291 0.3565127020E-01 after 209 steps, step: 0.88846E-01 mylbfgs> Energy and RMS force= -1034.424824 0.1979079183E-01 after 210 steps, step: 0.45649E-01 mylbfgs> Energy and RMS force= -1034.425132 0.1531858603E-01 after 211 steps, step: 0.39479E-02 mylbfgs> Energy and RMS force= -1034.425553 0.1935636800E-01 after 212 steps, step: 0.15938E-01 mylbfgs> Energy and RMS force= -1034.425933 0.2787152183E-01 after 213 steps, step: 0.50034E-01 mylbfgs> Energy and RMS force= -1034.426390 0.2149986367E-01 after 214 steps, step: 0.29351E-01 mylbfgs> Energy and RMS force= -1034.427102 0.2311278846E-01 after 215 steps, step: 0.99767E-01 mylbfgs> Energy and RMS force= -1034.427487 0.2574275627E-01 after 216 steps, step: 0.65379E-01 mylbfgs> Energy and RMS force= -1034.427852 0.2006791349E-01 after 217 steps, step: 0.34565E-02 mylbfgs> Energy and RMS force= -1034.428750 0.2309524860E-01 after 218 steps, step: 0.96126E-01 mylbfgs> Energy and RMS force= -1034.429137 0.3853022686E-01 after 219 steps, step: 0.57182E-01 mylbfgs> Energy and RMS force= -1034.429651 0.2493703153E-01 after 220 steps, step: 0.88111E-02 mylbfgs> Energy and RMS force= -1034.430531 0.1974291535E-01 after 221 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.431269 0.2611472630E-01 after 222 steps, step: 0.61207E-01 mylbfgs> Energy and RMS force= -1034.431927 0.3309351187E-01 after 223 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.432983 0.2707528115E-01 after 224 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.434182 0.3450670746E-01 after 225 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.435328 0.2561468539E-01 after 226 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.436657 0.3195556366E-01 after 227 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.437859 0.3709598604E-01 after 228 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.439151 0.3218916420E-01 after 229 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.440850 0.3686114300E-01 after 230 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.442329 0.2958045801E-01 after 231 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.443787 0.2874128912E-01 after 232 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.445341 0.3462069650E-01 after 233 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.446994 0.3159672903E-01 after 234 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.448204 0.3148763237E-01 after 235 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.450355 0.3138700512E-01 after 236 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.451383 0.3115450131E-01 after 237 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.453063 0.3089188075E-01 after 238 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.454339 0.3686346393E-01 after 239 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.456795 0.3757554627E-01 after 240 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.457720 0.3146439880E-01 after 241 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.460090 0.3219746177E-01 after 242 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.461649 0.4048273115E-01 after 243 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.464034 0.3795829884E-01 after 244 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.466203 0.4587239506E-01 after 245 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.468783 0.4056793655E-01 after 246 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.471284 0.4420661800E-01 after 247 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.474192 0.3768461745E-01 after 248 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.476615 0.4428526554E-01 after 249 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.479611 0.3708398847E-01 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.481849 0.4361678569E-01 after 251 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.484913 0.3497145125E-01 after 252 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.486849 0.4073507657E-01 after 253 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.489921 0.3341938310E-01 after 254 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.491623 0.4168727006E-01 after 255 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.494935 0.3756406757E-01 after 256 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.496262 0.4685699671E-01 after 257 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.499736 0.4608502500E-01 after 258 steps, step: 0.34667E-01 mylbfgs> Energy and RMS force= -1034.501134 0.4531547595E-01 after 259 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.504916 0.4222916071E-01 after 260 steps, step: 0.46494E-01 mylbfgs> Energy and RMS force= -1034.506612 0.6119754015E-01 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.510391 0.4807783078E-01 after 262 steps, step: 0.35947E-01 mylbfgs> Energy and RMS force= -1034.512651 0.5117449677E-01 after 263 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.515839 0.4555758118E-01 after 264 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.518601 0.4695915162E-01 after 265 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.521468 0.3787304957E-01 after 266 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.524225 0.3806374655E-01 after 267 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.526669 0.3492771498E-01 after 268 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.529130 0.3235163553E-01 after 269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.531530 0.3864410882E-01 after 270 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.533880 0.3463476517E-01 after 271 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.536112 0.4114609319E-01 after 272 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.538608 0.3685598547E-01 after 273 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.541048 0.4082985851E-01 after 274 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.543570 0.3666742278E-01 after 275 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.546333 0.3897598050E-01 after 276 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.549057 0.3555453341E-01 after 277 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.551815 0.3546044722E-01 after 278 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.554527 0.3303168574E-01 after 279 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.557311 0.3421162719E-01 after 280 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.559875 0.3402281735E-01 after 281 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.562637 0.3390853317E-01 after 282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.565236 0.3686996898E-01 after 283 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.568085 0.3595119245E-01 after 284 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.570656 0.4296642792E-01 after 285 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.573737 0.4053884424E-01 after 286 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.576049 0.4798526784E-01 after 287 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.580078 0.4951662078E-01 after 288 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.582079 0.4433857114E-01 after 289 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.585435 0.4380354655E-01 after 290 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.588102 0.4835216222E-01 after 291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.591815 0.4850290001E-01 after 292 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.594676 0.4801498947E-01 after 293 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.598793 0.4831534338E-01 after 294 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.602258 0.5202071603E-01 after 295 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.606505 0.5191712034E-01 after 296 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.610675 0.5791667967E-01 after 297 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.615234 0.5760277760E-01 after 298 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.619558 0.6291942293E-01 after 299 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.624541 0.6353844861E-01 after 300 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.628897 0.6697950064E-01 after 301 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.634195 0.6787383946E-01 after 302 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.638715 0.6434582356E-01 after 303 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.644571 0.6498078502E-01 after 304 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.649434 0.6237990681E-01 after 305 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.655696 0.6299682907E-01 after 306 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.661451 0.6405660252E-01 after 307 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.668177 0.6501147407E-01 after 308 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.674675 0.6663654074E-01 after 309 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.682038 0.6759720535E-01 after 310 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.689395 0.7103791984E-01 after 311 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.697233 0.7207013289E-01 after 312 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.705496 0.7901579417E-01 after 313 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.713745 0.8046490904E-01 after 314 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.722475 0.8446658042E-01 after 315 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.730991 0.8667716868E-01 after 316 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.740375 0.8854416056E-01 after 317 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.749330 0.9069285760E-01 after 318 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.759311 0.9226370647E-01 after 319 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.768825 0.9411209221E-01 after 320 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.779395 0.9552714067E-01 after 321 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.789678 0.9762736123E-01 after 322 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.800578 0.9889260373E-01 after 323 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.811994 0.1015803590 after 324 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.823251 0.1028796565 after 325 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.835302 0.1084721331 after 326 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.847387 0.1093927552 after 327 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.858675 0.1143005026 after 328 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.871807 0.1152016706 after 329 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.881827 0.1142820017 after 330 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.896253 0.1140571130 after 331 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.905139 0.1181363023 after 332 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.921074 0.1165631986 after 333 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.930640 0.1212796927 after 334 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.946433 0.1196408286 after 335 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.958721 0.1307178030 after 336 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.974855 0.1283950549 after 337 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1034.988733 0.1334043872 after 338 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.006190 0.1296398791 after 339 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.022131 0.1328276898 after 340 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.040680 0.1278729650 after 341 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.059300 0.1391291916 after 342 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.079074 0.1327945899 after 343 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.099477 0.1484353856 after 344 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.121743 0.1396944303 after 345 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.143412 0.1494119638 after 346 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.170144 0.1386905377 after 347 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.193158 0.1444670945 after 348 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.223580 0.1348612432 after 349 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.247949 0.1435106178 after 350 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.282562 0.1362403781 after 351 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.308134 0.1333071739 after 352 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.347907 0.1314518164 after 353 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.374789 0.1196791315 after 354 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.416166 0.1186171303 after 355 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.441558 0.1232767942 after 356 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.484591 0.1194155932 after 357 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.504758 0.1397338141 after 358 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.548093 0.1249822384 after 359 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.563178 0.1792941461 after 360 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.608319 0.1210885187 after 361 steps, step: 0.91662E-01 mylbfgs> Energy and RMS force= -1035.629145 0.1828123605 after 362 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.672188 0.1396992719 after 363 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.705803 0.1842692157 after 364 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.742456 0.1357538476 after 365 steps, step: 0.60255E-01 mylbfgs> Energy and RMS force= -1035.766046 0.1419150777 after 366 steps, step: 0.84371E-01 mylbfgs> Energy and RMS force= -1035.782747 0.1287955854 after 367 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.800311 0.1113062209 after 368 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.815540 0.1007308533 after 369 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.832262 0.9422334074E-01 after 370 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.846983 0.8291546212E-01 after 371 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.862437 0.8222210480E-01 after 372 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.876684 0.7360046773E-01 after 373 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.891237 0.7353747426E-01 after 374 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.904812 0.6830926755E-01 after 375 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.918684 0.7025279282E-01 after 376 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.931459 0.6773549715E-01 after 377 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.945008 0.6966311896E-01 after 378 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.957342 0.7084952843E-01 after 379 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.970274 0.6932621406E-01 after 380 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.982917 0.7667544703E-01 after 381 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1035.995683 0.7181378292E-01 after 382 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.008568 0.8225861812E-01 after 383 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.022337 0.7574503366E-01 after 384 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.035560 0.8667052929E-01 after 385 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.051016 0.7759163513E-01 after 386 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.065571 0.9819737011E-01 after 387 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.083855 0.8223618426E-01 after 388 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.099619 0.1221491004 after 389 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.125454 0.8522144001E-01 after 390 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.138005 0.1978119260 after 391 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.162116 0.9508110391E-01 after 392 steps, step: 0.89334E-01 mylbfgs> Energy and RMS force= -1036.173579 0.1408449373 after 393 steps, step: 0.53505E-01 mylbfgs> Energy and RMS force= -1036.187265 0.8749914131E-01 after 394 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.196607 0.1020794822 after 395 steps, step: 0.81872E-01 mylbfgs> Energy and RMS force= -1036.209511 0.1065330669 after 396 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.219032 0.9622088984E-01 after 397 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.229184 0.8641929396E-01 after 398 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.237679 0.8400685958E-01 after 399 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.248123 0.7171781477E-01 after 400 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.257804 0.7156638690E-01 after 401 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.268550 0.6125772528E-01 after 402 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.279236 0.6586549745E-01 after 403 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.290842 0.6152189315E-01 after 404 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.302486 0.6977130098E-01 after 405 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.315515 0.7331634036E-01 after 406 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.328784 0.7898585770E-01 after 407 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.344206 0.9530831355E-01 after 408 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.359525 0.1052849833 after 409 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.374641 0.8670206637E-01 after 410 steps, step: 0.53557E-01 mylbfgs> Energy and RMS force= -1036.390756 0.8730862063E-01 after 411 steps, step: 0.75230E-01 mylbfgs> Energy and RMS force= -1036.395825 0.1290841319 after 412 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.405290 0.6534064157E-01 after 413 steps, step: 0.71558E-01 mylbfgs> Energy and RMS force= -1036.412209 0.6206071490E-01 after 414 steps, step: 0.99659E-01 mylbfgs> Energy and RMS force= -1036.417160 0.6256845131E-01 after 415 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.424011 0.7335158511E-01 after 416 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.430486 0.6106787379E-01 after 417 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.437425 0.5547152294E-01 after 418 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.444943 0.5810270346E-01 after 419 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.454044 0.7829428380E-01 after 420 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.462261 0.9663755182E-01 after 421 steps, step: 0.83494E-01 mylbfgs> Energy and RMS force= -1036.472129 0.8737157067E-01 after 422 steps, step: 0.79971E-01 mylbfgs> Energy and RMS force= -1036.481432 0.1094121810 after 423 steps, step: 0.83973E-01 mylbfgs> Energy and RMS force= -1036.489342 0.6728162542E-01 after 424 steps, step: 0.81772E-01 mylbfgs> Energy and RMS force= -1036.495881 0.6356080727E-01 after 425 steps, step: 0.49945E-01 mylbfgs> Energy and RMS force= -1036.505913 0.6631940545E-01 after 426 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.513106 0.7666141731E-01 after 427 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.520969 0.6375405433E-01 after 428 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.528594 0.7322862839E-01 after 429 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.536287 0.5332650646E-01 after 430 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.543395 0.6268997040E-01 after 431 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.551532 0.8861313393E-01 after 432 steps, step: 0.99557E-01 mylbfgs> Energy and RMS force= -1036.558957 0.7015410483E-01 after 433 steps, step: 0.15147E-01 mylbfgs> Energy and RMS force= -1036.567966 0.6879673565E-01 after 434 steps, step: 0.48440E-01 mylbfgs> Energy and RMS force= -1036.574853 0.9699702416E-01 after 435 steps, step: 0.69481E-01 mylbfgs> Energy and RMS force= -1036.583571 0.6765524034E-01 after 436 steps, step: 0.31573E-01 mylbfgs> Energy and RMS force= -1036.593800 0.7344373422E-01 after 437 steps, step: 0.95982E-01 mylbfgs> Energy and RMS force= -1036.602115 0.7717093798E-01 after 438 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.611452 0.8144861509E-01 after 439 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.620663 0.6997559300E-01 after 440 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.632178 0.7710441487E-01 after 441 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.641551 0.1115353049 after 442 steps, step: 0.86192E-01 mylbfgs> Energy and RMS force= -1036.651603 0.7534879024E-01 after 443 steps, step: 0.36877E-01 mylbfgs> Energy and RMS force= -1036.662637 0.6992913809E-01 after 444 steps, step: 0.40335E-01 mylbfgs> Energy and RMS force= -1036.670576 0.9910526545E-01 after 445 steps, step: 0.24856E-01 mylbfgs> Energy and RMS force= -1036.680571 0.7789743838E-01 after 446 steps, step: 0.86308E-01 mylbfgs> Energy and RMS force= -1036.689697 0.6571019286E-01 after 447 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.698122 0.6180135241E-01 after 448 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.706280 0.6188281872E-01 after 449 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.714832 0.6881239412E-01 after 450 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.722444 0.6463480179E-01 after 451 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.731551 0.7474416848E-01 after 452 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.740252 0.9251505148E-01 after 453 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.749628 0.7008104464E-01 after 454 steps, step: 0.17949E-01 mylbfgs> Energy and RMS force= -1036.761847 0.7680289559E-01 after 455 steps, step: 0.47597E-01 mylbfgs> Energy and RMS force= -1036.770604 0.1101414420 after 456 steps, step: 0.25818E-01 mylbfgs> Energy and RMS force= -1036.782695 0.8017902733E-01 after 457 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.794258 0.6599662756E-01 after 458 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.802104 0.6061504201E-01 after 459 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.812185 0.6820782452E-01 after 460 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.821310 0.6974265873E-01 after 461 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.832163 0.7323190591E-01 after 462 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.842199 0.7960342797E-01 after 463 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.855967 0.7584399297E-01 after 464 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.866344 0.1087437383 after 465 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.880555 0.7622107770E-01 after 466 steps, step: 0.37429E-01 mylbfgs> Energy and RMS force= -1036.895492 0.9621104369E-01 after 467 steps, step: 0.44293E-01 mylbfgs> Energy and RMS force= -1036.908356 0.1118370086 after 468 steps, step: 0.75911E-01 mylbfgs> Energy and RMS force= -1036.919417 0.8536327291E-01 after 469 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.931731 0.6413630563E-01 after 470 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.939647 0.6407268231E-01 after 471 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.950534 0.7809756716E-01 after 472 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.958977 0.7067578347E-01 after 473 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.968637 0.7870735889E-01 after 474 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.978310 0.6964950246E-01 after 475 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.989525 0.7176603840E-01 after 476 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1036.999553 0.6528506123E-01 after 477 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.011744 0.6560203957E-01 after 478 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.022586 0.8534791932E-01 after 479 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.036053 0.7432558261E-01 after 480 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.046315 0.1116927754 after 481 steps, step: 0.37663E-01 mylbfgs> Energy and RMS force= -1037.059715 0.7382554027E-01 after 482 steps, step: 0.19989E-01 mylbfgs> Energy and RMS force= -1037.070365 0.7278419389E-01 after 483 steps, step: 0.33299E-01 mylbfgs> Energy and RMS force= -1037.078786 0.8738757721E-01 after 484 steps, step: 0.59810E-01 mylbfgs> Energy and RMS force= -1037.088920 0.7281842777E-01 after 485 steps, step: 0.66862E-01 mylbfgs> Energy and RMS force= -1037.097017 0.6184034274E-01 after 486 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.107835 0.7460056186E-01 after 487 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.116849 0.6313251657E-01 after 488 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.127749 0.6571664782E-01 after 489 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.137992 0.1033408659 after 490 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.151691 0.7911707266E-01 after 491 steps, step: 0.56891E-01 mylbfgs> Energy and RMS force= -1037.164641 0.9840839208E-01 after 492 steps, step: 0.52281E-01 mylbfgs> Energy and RMS force= -1037.178555 0.9160943557E-01 after 493 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.189900 0.8192020410E-01 after 494 steps, step: 0.43443E-01 mylbfgs> Energy and RMS force= -1037.202929 0.7654621075E-01 after 495 steps, step: 0.76583E-01 mylbfgs> Energy and RMS force= -1037.211207 0.7238121354E-01 after 496 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.220476 0.6755777673E-01 after 497 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.229676 0.7558019013E-01 after 498 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.240188 0.6417132256E-01 after 499 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.250275 0.7739676944E-01 after 500 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.262986 0.6616445487E-01 after 501 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.274284 0.8708357517E-01 after 502 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.289744 0.7864317007E-01 after 503 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.303076 0.1268539715 after 504 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.321533 0.8184871759E-01 after 505 steps, step: 0.46062E-01 mylbfgs> Energy and RMS force= -1037.338435 0.8630692350E-01 after 506 steps, step: 0.41620E-01 mylbfgs> Energy and RMS force= -1037.349363 0.1415808226 after 507 steps, step: 0.43572E-01 mylbfgs> Energy and RMS force= -1037.362447 0.7873496368E-01 after 508 steps, step: 0.84382E-01 mylbfgs> Energy and RMS force= -1037.372394 0.7007775791E-01 after 509 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.380921 0.7296465133E-01 after 510 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.391973 0.9018382860E-01 after 511 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.401871 0.8147323647E-01 after 512 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.413491 0.9538322746E-01 after 513 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.425691 0.7909795221E-01 after 514 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.439675 0.8166825041E-01 after 515 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.453181 0.7402661559E-01 after 516 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.468315 0.7098206433E-01 after 517 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.482756 0.1074930351 after 518 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.499006 0.8392902548E-01 after 519 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.514044 0.1143611678 after 520 steps, step: 0.50327E-01 mylbfgs> Energy and RMS force= -1037.530463 0.9789345266E-01 after 521 steps, step: 0.47878E-01 mylbfgs> Energy and RMS force= -1037.543478 0.7847977937E-01 after 522 steps, step: 0.27837E-01 mylbfgs> Energy and RMS force= -1037.557082 0.8399332076E-01 after 523 steps, step: 0.54726E-01 mylbfgs> Energy and RMS force= -1037.568390 0.9164722148E-01 after 524 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.580351 0.8554129844E-01 after 525 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.590895 0.9235919628E-01 after 526 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.605151 0.6745141789E-01 after 527 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.616191 0.7881330360E-01 after 528 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.630106 0.8855513710E-01 after 529 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.639245 0.1049019616 after 530 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.651297 0.8668255644E-01 after 531 steps, step: 0.91211E-01 mylbfgs> Energy and RMS force= -1037.662824 0.1132296808 after 532 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.673302 0.8480749804E-01 after 533 steps, step: 0.94387E-01 mylbfgs> Energy and RMS force= -1037.681888 0.7205692486E-01 after 534 steps, step: 0.77904E-01 mylbfgs> Energy and RMS force= -1037.691180 0.6218050577E-01 after 535 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.700489 0.7450213067E-01 after 536 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.711878 0.6587592090E-01 after 537 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.724391 0.8574120935E-01 after 538 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.738080 0.7496464857E-01 after 539 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.752572 0.9902185161E-01 after 540 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.768970 0.1078496252 after 541 steps, step: 0.99737E-01 mylbfgs> Energy and RMS force= -1037.782093 0.9075988074E-01 after 542 steps, step: 0.26585E-01 mylbfgs> Energy and RMS force= -1037.797221 0.8252826904E-01 after 543 steps, step: 0.62664E-01 mylbfgs> Energy and RMS force= -1037.809190 0.1305187110 after 544 steps, step: 0.28186E-01 mylbfgs> Energy and RMS force= -1037.823046 0.8083934214E-01 after 545 steps, step: 0.76410E-01 mylbfgs> Energy and RMS force= -1037.833244 0.6815705774E-01 after 546 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.841850 0.6830338488E-01 after 547 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.851490 0.6914824415E-01 after 548 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.860184 0.6227087723E-01 after 549 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.868849 0.9114542910E-01 after 550 steps, step: 0.94732E-01 mylbfgs> Energy and RMS force= -1037.878592 0.7427304465E-01 after 551 steps, step: 0.41746E-01 mylbfgs> Energy and RMS force= -1037.888006 0.6338089055E-01 after 552 steps, step: 0.50749E-01 mylbfgs> Energy and RMS force= -1037.895633 0.1140319834 after 553 steps, step: 0.51630E-01 mylbfgs> Energy and RMS force= -1037.903686 0.6734857511E-01 after 554 steps, step: 0.43102E-01 mylbfgs> Energy and RMS force= -1037.910348 0.6513860280E-01 after 555 steps, step: 0.67675E-01 mylbfgs> Energy and RMS force= -1037.917875 0.6764087160E-01 after 556 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.927059 0.8508330875E-01 after 557 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.936076 0.6501780348E-01 after 558 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1037.945729 0.7412305076E-01 after 559 steps, step: 0.62051E-01 mylbfgs> Energy and RMS force= -1037.956495 0.9537858771E-01 after 560 steps, step: 0.57119E-01 mylbfgs> Energy and RMS force= -1037.966530 0.7889046239E-01 after 561 steps, step: 0.62467E-01 mylbfgs> Energy and RMS force= -1037.975545 0.6844740107E-01 after 562 steps, step: 0.28677E-01 mylbfgs> Energy and RMS force= -1037.984666 0.8028586374E-01 after 563 steps, step: 0.25243E-01 mylbfgs> Energy and RMS force= -1037.992546 0.6776794695E-01 after 564 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.000536 0.6065754051E-01 after 565 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.007685 0.6704887291E-01 after 566 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.015173 0.6766237935E-01 after 567 steps, step: 0.67706E-01 mylbfgs> Energy and RMS force= -1038.021819 0.6807245176E-01 after 568 steps, step: 0.37461E-01 mylbfgs> Energy and RMS force= -1038.028725 0.5695017131E-01 after 569 steps, step: 0.63158E-01 mylbfgs> Energy and RMS force= -1038.034467 0.8551843733E-01 after 570 steps, step: 0.34215E-01 mylbfgs> Energy and RMS force= -1038.040054 0.5554781524E-01 after 571 steps, step: 0.16109E-01 mylbfgs> Energy and RMS force= -1038.044636 0.4801952280E-01 after 572 steps, step: 0.53139E-01 mylbfgs> Energy and RMS force= -1038.049514 0.6129984641E-01 after 573 steps, step: 0.93113E-01 mylbfgs> Energy and RMS force= -1038.053561 0.7165852377E-01 after 574 steps, step: 0.68358E-01 mylbfgs> Energy and RMS force= -1038.057480 0.4643954918E-01 after 575 steps, step: 0.15677E-01 mylbfgs> Energy and RMS force= -1038.062135 0.4504100399E-01 after 576 steps, step: 0.35595E-01 mylbfgs> Energy and RMS force= -1038.065727 0.5776401512E-01 after 577 steps, step: 0.21223E-01 mylbfgs> Energy and RMS force= -1038.071068 0.5133207974E-01 after 578 steps, step: 0.30827E-01 mylbfgs> Energy and RMS force= -1038.074930 0.6702405617E-01 after 579 steps, step: 0.32495E-01 mylbfgs> Energy and RMS force= -1038.078762 0.4575376951E-01 after 580 steps, step: 0.37802E-01 mylbfgs> Energy and RMS force= -1038.082756 0.4508177079E-01 after 581 steps, step: 0.45805E-01 mylbfgs> Energy and RMS force= -1038.086898 0.7064790523E-01 after 582 steps, step: 0.32875E-01 mylbfgs> Energy and RMS force= -1038.091154 0.5129750618E-01 after 583 steps, step: 0.29744E-01 mylbfgs> Energy and RMS force= -1038.094489 0.4095909044E-01 after 584 steps, step: 0.22768E-01 mylbfgs> Energy and RMS force= -1038.098454 0.4979051551E-01 after 585 steps, step: 0.20491E-01 mylbfgs> Energy and RMS force= -1038.101947 0.6162224151E-01 after 586 steps, step: 0.26450E-01 mylbfgs> Energy and RMS force= -1038.105780 0.4481704585E-01 after 587 steps, step: 0.38367E-01 mylbfgs> Energy and RMS force= -1038.109674 0.4689584541E-01 after 588 steps, step: 0.50770E-01 mylbfgs> Energy and RMS force= -1038.112576 0.5486902787E-01 after 589 steps, step: 0.29869E-01 mylbfgs> Energy and RMS force= -1038.115774 0.4585457550E-01 after 590 steps, step: 0.19094E-01 mylbfgs> Energy and RMS force= -1038.120080 0.6271340732E-01 after 591 steps, step: 0.34576E-01 mylbfgs> Energy and RMS force= -1038.123075 0.5536177830E-01 after 592 steps, step: 0.17191E-01 mylbfgs> Energy and RMS force= -1038.125459 0.4342632068E-01 after 593 steps, step: 0.62527E-02 mylbfgs> Energy and RMS force= -1038.130729 0.4590409629E-01 after 594 steps, step: 0.35757E-01 mylbfgs> Energy and RMS force= -1038.133002 0.7879490185E-01 after 595 steps, step: 0.26704E-01 mylbfgs> Energy and RMS force= -1038.135943 0.4817479859E-01 after 596 steps, step: 0.19129E-01 mylbfgs> Energy and RMS force= -1038.139976 0.3476824190E-01 after 597 steps, step: 0.37347E-01 mylbfgs> Energy and RMS force= -1038.142084 0.3967351926E-01 after 598 steps, step: 0.15528E-01 mylbfgs> Energy and RMS force= -1038.144999 0.8206451994E-01 after 599 steps, step: 0.53073E-01 mylbfgs> Energy and RMS force= -1038.148911 0.4008167902E-01 after 600 steps, step: 0.17492E-01 mylbfgs> Energy and RMS force= -1038.151457 0.3881625257E-01 after 601 steps, step: 0.66722E-02 mylbfgs> Energy and RMS force= -1038.155104 0.4809203841E-01 after 602 steps, step: 0.18720E-01 mylbfgs> Energy and RMS force= -1038.157346 0.9909904133E-01 after 603 steps, step: 0.49862E-01 mylbfgs> Energy and RMS force= -1038.161554 0.4303143988E-01 after 604 steps, step: 0.14700E-01 mylbfgs> Energy and RMS force= -1038.164167 0.3330595149E-01 after 605 steps, step: 0.15822E-01 mylbfgs> Energy and RMS force= -1038.166537 0.4143149180E-01 after 606 steps, step: 0.22004E-01 mylbfgs> Energy and RMS force= -1038.169652 0.6323724200E-01 after 607 steps, step: 0.31803E-01 mylbfgs> Energy and RMS force= -1038.173111 0.4346700788E-01 after 608 steps, step: 0.30088E-01 mylbfgs> Energy and RMS force= -1038.175706 0.3422384164E-01 after 609 steps, step: 0.12767E-01 mylbfgs> Energy and RMS force= -1038.178766 0.4868741909E-01 after 610 steps, step: 0.16840E-01 mylbfgs> Energy and RMS force= -1038.181142 0.5300200208E-01 after 611 steps, step: 0.23237E-01 mylbfgs> Energy and RMS force= -1038.183826 0.4018920489E-01 after 612 steps, step: 0.18110E-01 mylbfgs> Energy and RMS force= -1038.187355 0.4810119752E-01 after 613 steps, step: 0.45559E-01 mylbfgs> Energy and RMS force= -1038.189315 0.5629748932E-01 after 614 steps, step: 0.20428E-01 mylbfgs> Energy and RMS force= -1038.191322 0.4051308870E-01 after 615 steps, step: 0.10221E-01 mylbfgs> Energy and RMS force= -1038.194767 0.3412099923E-01 after 616 steps, step: 0.29024E-01 mylbfgs> Energy and RMS force= -1038.196335 0.4352412899E-01 after 617 steps, step: 0.17707E-01 mylbfgs> Energy and RMS force= -1038.198549 0.3785573430E-01 after 618 steps, step: 0.20472E-01 mylbfgs> Energy and RMS force= -1038.201206 0.7159597014E-01 after 619 steps, step: 0.50318E-01 mylbfgs> Energy and RMS force= -1038.203941 0.3584161123E-01 after 620 steps, step: 0.19127E-01 mylbfgs> Energy and RMS force= -1038.205359 0.3069950872E-01 after 621 steps, step: 0.77147E-02 mylbfgs> Energy and RMS force= -1038.208377 0.3715933911E-01 after 622 steps, step: 0.18437E-01 mylbfgs> Energy and RMS force= -1038.209457 0.8723243494E-01 after 623 steps, step: 0.35491E-01 mylbfgs> Energy and RMS force= -1038.212233 0.3919210659E-01 after 624 steps, step: 0.72230E-02 mylbfgs> Energy and RMS force= -1038.214353 0.2867992837E-01 after 625 steps, step: 0.24892E-01 mylbfgs> Energy and RMS force= -1038.216374 0.3751990488E-01 after 626 steps, step: 0.22032E-01 mylbfgs> Energy and RMS force= -1038.219381 0.5199448672E-01 after 627 steps, step: 0.58914E-01 mylbfgs> Energy and RMS force= -1038.222274 0.6179253247E-01 after 628 steps, step: 0.56544E-01 mylbfgs> Energy and RMS force= -1038.225094 0.3219860802E-01 after 629 steps, step: 0.93419E-02 mylbfgs> Energy and RMS force= -1038.227349 0.3542043758E-01 after 630 steps, step: 0.27202E-01 mylbfgs> Energy and RMS force= -1038.229558 0.4042874985E-01 after 631 steps, step: 0.16626E-01 mylbfgs> Energy and RMS force= -1038.231732 0.8055927383E-01 after 632 steps, step: 0.61466E-01 mylbfgs> Energy and RMS force= -1038.235099 0.3242046849E-01 after 633 steps, step: 0.21401E-01 mylbfgs> Energy and RMS force= -1038.236471 0.2889502335E-01 after 634 steps, step: 0.91214E-02 mylbfgs> Energy and RMS force= -1038.238737 0.3624095669E-01 after 635 steps, step: 0.24096E-01 mylbfgs> Energy and RMS force= -1038.240236 0.7690768073E-01 after 636 steps, step: 0.42780E-01 mylbfgs> Energy and RMS force= -1038.242771 0.3305070138E-01 after 637 steps, step: 0.68390E-02 mylbfgs> Energy and RMS force= -1038.244366 0.2745191927E-01 after 638 steps, step: 0.92296E-02 mylbfgs> Energy and RMS force= -1038.246046 0.3415380140E-01 after 639 steps, step: 0.15606E-01 mylbfgs> Energy and RMS force= -1038.248751 0.4991734857E-01 after 640 steps, step: 0.33438E-01 mylbfgs> Energy and RMS force= -1038.251171 0.5079977337E-01 after 641 steps, step: 0.45080E-01 mylbfgs> Energy and RMS force= -1038.253348 0.3077823008E-01 after 642 steps, step: 0.10013E-01 mylbfgs> Energy and RMS force= -1038.255692 0.3654325136E-01 after 643 steps, step: 0.16887E-01 mylbfgs> Energy and RMS force= -1038.257888 0.4394550679E-01 after 644 steps, step: 0.19530E-01 mylbfgs> Energy and RMS force= -1038.260847 0.7224919854E-01 after 645 steps, step: 0.59607E-01 mylbfgs> Energy and RMS force= -1038.264076 0.3544510430E-01 after 646 steps, step: 0.17833E-01 mylbfgs> Energy and RMS force= -1038.265851 0.3386650431E-01 after 647 steps, step: 0.93550E-02 mylbfgs> Energy and RMS force= -1038.268370 0.4028332741E-01 after 648 steps, step: 0.26631E-01 mylbfgs> Energy and RMS force= -1038.270062 0.8414388730E-01 after 649 steps, step: 0.44407E-01 mylbfgs> Energy and RMS force= -1038.273118 0.3641942563E-01 after 650 steps, step: 0.22232E-01 mylbfgs> Energy and RMS force= -1038.275017 0.2886267051E-01 after 651 steps, step: 0.19236E-01 mylbfgs> Energy and RMS force= -1038.276751 0.3547792950E-01 after 652 steps, step: 0.22842E-01 mylbfgs> Energy and RMS force= -1038.279406 0.5031067344E-01 after 653 steps, step: 0.39064E-01 mylbfgs> Energy and RMS force= -1038.281496 0.5155055134E-01 after 654 steps, step: 0.47981E-01 mylbfgs> Energy and RMS force= -1038.283378 0.2660888627E-01 after 655 steps, step: 0.45182E-02 mylbfgs> Energy and RMS force= -1038.285027 0.3224799044E-01 after 656 steps, step: 0.94713E-02 mylbfgs> Energy and RMS force= -1038.286767 0.3908614396E-01 after 657 steps, step: 0.14205E-01 mylbfgs> Energy and RMS force= -1038.288944 0.8050274989E-01 after 658 steps, step: 0.54125E-01 mylbfgs> Energy and RMS force= -1038.292086 0.3436606578E-01 after 659 steps, step: 0.28806E-01 mylbfgs> Energy and RMS force= -1038.293595 0.2908805549E-01 after 660 steps, step: 0.17718E-01 mylbfgs> Energy and RMS force= -1038.295749 0.3796494646E-01 after 661 steps, step: 0.29737E-01 mylbfgs> Energy and RMS force= -1038.298146 0.5620441052E-01 after 662 steps, step: 0.43977E-01 mylbfgs> Energy and RMS force= -1038.301125 0.4032864213E-01 after 663 steps, step: 0.35083E-01 mylbfgs> Energy and RMS force= -1038.303999 0.3405244659E-01 after 664 steps, step: 0.26802E-01 mylbfgs> Energy and RMS force= -1038.306555 0.4894841213E-01 after 665 steps, step: 0.26933E-01 mylbfgs> Energy and RMS force= -1038.308900 0.4221913442E-01 after 666 steps, step: 0.20049E-01 mylbfgs> Energy and RMS force= -1038.311990 0.3634467942E-01 after 667 steps, step: 0.36609E-01 mylbfgs> Energy and RMS force= -1038.314606 0.5526246004E-01 after 668 steps, step: 0.50358E-01 mylbfgs> Energy and RMS force= -1038.317081 0.3883209394E-01 after 669 steps, step: 0.37753E-01 mylbfgs> Energy and RMS force= -1038.319214 0.3460349876E-01 after 670 steps, step: 0.22231E-01 mylbfgs> Energy and RMS force= -1038.321914 0.4123276554E-01 after 671 steps, step: 0.33159E-01 mylbfgs> Energy and RMS force= -1038.323640 0.5879319460E-01 after 672 steps, step: 0.34305E-01 mylbfgs> Energy and RMS force= -1038.325583 0.3339885783E-01 after 673 steps, step: 0.47100E-02 mylbfgs> Energy and RMS force= -1038.327679 0.2986659891E-01 after 674 steps, step: 0.13496E-01 mylbfgs> Energy and RMS force= -1038.329280 0.3375439615E-01 after 675 steps, step: 0.18015E-01 mylbfgs> Energy and RMS force= -1038.331628 0.7073920952E-01 after 676 steps, step: 0.57325E-01 mylbfgs> Energy and RMS force= -1038.334669 0.3641842470E-01 after 677 steps, step: 0.34065E-01 mylbfgs> Energy and RMS force= -1038.336742 0.3238770852E-01 after 678 steps, step: 0.16226E-01 mylbfgs> Energy and RMS force= -1038.339801 0.4196030223E-01 after 679 steps, step: 0.42543E-01 mylbfgs> Energy and RMS force= -1038.341950 0.7910921398E-01 after 680 steps, step: 0.51942E-01 mylbfgs> Energy and RMS force= -1038.345145 0.4113142814E-01 after 681 steps, step: 0.16603E-01 mylbfgs> Energy and RMS force= -1038.348154 0.3387599741E-01 after 682 steps, step: 0.43056E-01 mylbfgs> Energy and RMS force= -1038.350381 0.3965877373E-01 after 683 steps, step: 0.22906E-01 mylbfgs> Energy and RMS force= -1038.353119 0.6965202869E-01 after 684 steps, step: 0.80743E-01 mylbfgs> Energy and RMS force= -1038.356365 0.3763351075E-01 after 685 steps, step: 0.29715E-01 mylbfgs> Energy and RMS force= -1038.358516 0.3254880204E-01 after 686 steps, step: 0.18654E-01 mylbfgs> Energy and RMS force= -1038.361459 0.4202239446E-01 after 687 steps, step: 0.41253E-01 mylbfgs> Energy and RMS force= -1038.363873 0.7166533932E-01 after 688 steps, step: 0.54748E-01 mylbfgs> Energy and RMS force= -1038.366967 0.3796011453E-01 after 689 steps, step: 0.23017E-01 mylbfgs> Energy and RMS force= -1038.369773 0.3541414328E-01 after 690 steps, step: 0.48056E-01 mylbfgs> Energy and RMS force= -1038.372341 0.4121916309E-01 after 691 steps, step: 0.35844E-01 mylbfgs> Energy and RMS force= -1038.375074 0.9070983065E-01 after 692 steps, step: 0.82005E-01 mylbfgs> Energy and RMS force= -1038.379166 0.3800804153E-01 after 693 steps, step: 0.33288E-01 mylbfgs> Energy and RMS force= -1038.381335 0.3201085346E-01 after 694 steps, step: 0.12324E-01 mylbfgs> Energy and RMS force= -1038.384193 0.3988689628E-01 after 695 steps, step: 0.28475E-01 mylbfgs> Energy and RMS force= -1038.386893 0.7005132476E-01 after 696 steps, step: 0.47277E-01 mylbfgs> Energy and RMS force= -1038.390273 0.3978179374E-01 after 697 steps, step: 0.48518E-01 mylbfgs> Energy and RMS force= -1038.393104 0.3220641596E-01 after 698 steps, step: 0.53724E-01 mylbfgs> Energy and RMS force= -1038.395808 0.4503957248E-01 after 699 steps, step: 0.48564E-01 mylbfgs> Energy and RMS force= -1038.398771 0.5684712050E-01 after 700 steps, step: 0.55438E-01 mylbfgs> Energy and RMS force= -1038.402047 0.4057654531E-01 after 701 steps, step: 0.30044E-01 mylbfgs> Energy and RMS force= -1038.406200 0.4042266241E-01 after 702 steps, step: 0.33589E-01 mylbfgs> Energy and RMS force= -1038.409138 0.5634269190E-01 after 703 steps, step: 0.30261E-01 mylbfgs> Energy and RMS force= -1038.412612 0.4469650436E-01 after 704 steps, step: 0.38775E-01 mylbfgs> Energy and RMS force= -1038.416380 0.4532107404E-01 after 705 steps, step: 0.57223E-01 mylbfgs> Energy and RMS force= -1038.418696 0.4499885599E-01 after 706 steps, step: 0.44859E-01 mylbfgs> Energy and RMS force= -1038.420550 0.3483639899E-01 after 707 steps, step: 0.18255E-01 mylbfgs> Energy and RMS force= -1038.423538 0.3286483668E-01 after 708 steps, step: 0.40684E-01 mylbfgs> Energy and RMS force= -1038.425820 0.5468496097E-01 after 709 steps, step: 0.39985E-01 mylbfgs> Energy and RMS force= -1038.428656 0.4066111650E-01 after 710 steps, step: 0.34524E-01 mylbfgs> Energy and RMS force= -1038.432221 0.3964121127E-01 after 711 steps, step: 0.55133E-01 mylbfgs> Energy and RMS force= -1038.435099 0.5423331151E-01 after 712 steps, step: 0.46110E-01 mylbfgs> Energy and RMS force= -1038.438130 0.3946238552E-01 after 713 steps, step: 0.27595E-01 mylbfgs> Energy and RMS force= -1038.441805 0.3790782016E-01 after 714 steps, step: 0.58249E-01 mylbfgs> Energy and RMS force= -1038.444112 0.5597446905E-01 after 715 steps, step: 0.38903E-01 mylbfgs> Energy and RMS force= -1038.446659 0.3853746998E-01 after 716 steps, step: 0.29651E-01 mylbfgs> Energy and RMS force= -1038.450210 0.3741863134E-01 after 717 steps, step: 0.57902E-01 mylbfgs> Energy and RMS force= -1038.452891 0.5047022359E-01 after 718 steps, step: 0.55900E-01 mylbfgs> Energy and RMS force= -1038.456472 0.4359182722E-01 after 719 steps, step: 0.45806E-01 mylbfgs> Energy and RMS force= -1038.460115 0.4730226329E-01 after 720 steps, step: 0.69177E-01 mylbfgs> Energy and RMS force= -1038.463509 0.4613561960E-01 after 721 steps, step: 0.45908E-01 mylbfgs> Energy and RMS force= -1038.466315 0.4049478410E-01 after 722 steps, step: 0.14693E-01 mylbfgs> Energy and RMS force= -1038.469943 0.3961139702E-01 after 723 steps, step: 0.47995E-01 mylbfgs> Energy and RMS force= -1038.472651 0.6748997137E-01 after 724 steps, step: 0.83092E-01 mylbfgs> Energy and RMS force= -1038.475755 0.3725347980E-01 after 725 steps, step: 0.20942E-01 mylbfgs> Energy and RMS force= -1038.478269 0.3503288803E-01 after 726 steps, step: 0.65412E-01 mylbfgs> Energy and RMS force= -1038.481010 0.4321066921E-01 after 727 steps, step: 0.30874E-01 mylbfgs> Energy and RMS force= -1038.483940 0.5809320180E-01 after 728 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.487003 0.3717683709E-01 after 729 steps, step: 0.41192E-01 mylbfgs> Energy and RMS force= -1038.489576 0.3487028668E-01 after 730 steps, step: 0.26679E-01 mylbfgs> Energy and RMS force= -1038.492398 0.4542513643E-01 after 731 steps, step: 0.41902E-01 mylbfgs> Energy and RMS force= -1038.495300 0.5068177940E-01 after 732 steps, step: 0.61602E-01 mylbfgs> Energy and RMS force= -1038.497708 0.3318965910E-01 after 733 steps, step: 0.26182E-01 mylbfgs> Energy and RMS force= -1038.499600 0.3178843369E-01 after 734 steps, step: 0.39365E-01 mylbfgs> Energy and RMS force= -1038.501731 0.3837633811E-01 after 735 steps, step: 0.30330E-01 mylbfgs> Energy and RMS force= -1038.504248 0.4719808579E-01 after 736 steps, step: 0.61906E-01 mylbfgs> Energy and RMS force= -1038.506546 0.3221069027E-01 after 737 steps, step: 0.15290E-01 mylbfgs> Energy and RMS force= -1038.508634 0.3143839255E-01 after 738 steps, step: 0.16383E-01 mylbfgs> Energy and RMS force= -1038.510671 0.4099689179E-01 after 739 steps, step: 0.34769E-01 mylbfgs> Energy and RMS force= -1038.513034 0.3839157823E-01 after 740 steps, step: 0.58482E-01 mylbfgs> Energy and RMS force= -1038.514980 0.3092063685E-01 after 741 steps, step: 0.45012E-01 mylbfgs> Energy and RMS force= -1038.516694 0.2875239574E-01 after 742 steps, step: 0.50862E-01 mylbfgs> Energy and RMS force= -1038.518090 0.3066231763E-01 after 743 steps, step: 0.17359E-01 mylbfgs> Energy and RMS force= -1038.519840 0.2784740823E-01 after 744 steps, step: 0.28910E-01 mylbfgs> Energy and RMS force= -1038.521279 0.3546509357E-01 after 745 steps, step: 0.23522E-01 mylbfgs> Energy and RMS force= -1038.522575 0.2673626575E-01 after 746 steps, step: 0.10152E-01 mylbfgs> Energy and RMS force= -1038.524043 0.2532639062E-01 after 747 steps, step: 0.19500E-01 mylbfgs> Energy and RMS force= -1038.525536 0.3778821438E-01 after 748 steps, step: 0.28227E-01 mylbfgs> Energy and RMS force= -1038.527137 0.2973639213E-01 after 749 steps, step: 0.26390E-01 mylbfgs> Energy and RMS force= -1038.528637 0.2682283370E-01 after 750 steps, step: 0.29105E-01 mylbfgs> Energy and RMS force= -1038.530440 0.3624360170E-01 after 751 steps, step: 0.25906E-01 mylbfgs> Energy and RMS force= -1038.531971 0.3815235330E-01 after 752 steps, step: 0.20906E-01 mylbfgs> Energy and RMS force= -1038.533474 0.2896213171E-01 after 753 steps, step: 0.15696E-01 mylbfgs> Energy and RMS force= -1038.535736 0.3051331206E-01 after 754 steps, step: 0.21946E-01 mylbfgs> Energy and RMS force= -1038.537124 0.4723022652E-01 after 755 steps, step: 0.40062E-01 mylbfgs> Energy and RMS force= -1038.538737 0.3051535852E-01 after 756 steps, step: 0.35207E-01 mylbfgs> Energy and RMS force= -1038.540737 0.2525879832E-01 after 757 steps, step: 0.44867E-01 mylbfgs> Energy and RMS force= -1038.541835 0.3146279589E-01 after 758 steps, step: 0.36346E-01 mylbfgs> Energy and RMS force= -1038.543314 0.2541483364E-01 after 759 steps, step: 0.34179E-01 mylbfgs> Energy and RMS force= -1038.544661 0.3392199904E-01 after 760 steps, step: 0.16510E-01 mylbfgs> Energy and RMS force= -1038.545972 0.2694242021E-01 after 761 steps, step: 0.16144E-01 mylbfgs> Energy and RMS force= -1038.547179 0.2571590958E-01 after 762 steps, step: 0.14513E-01 mylbfgs> Energy and RMS force= -1038.548783 0.3395443593E-01 after 763 steps, step: 0.26177E-01 mylbfgs> Energy and RMS force= -1038.550021 0.3737281448E-01 after 764 steps, step: 0.27398E-01 mylbfgs> Energy and RMS force= -1038.551186 0.2502838362E-01 after 765 steps, step: 0.30921E-01 mylbfgs> Energy and RMS force= -1038.552660 0.2411842446E-01 after 766 steps, step: 0.22246E-01 mylbfgs> Energy and RMS force= -1038.553771 0.3205635143E-01 after 767 steps, step: 0.39053E-01 mylbfgs> Energy and RMS force= -1038.555193 0.2661250425E-01 after 768 steps, step: 0.21776E-01 mylbfgs> Energy and RMS force= -1038.556318 0.2590285092E-01 after 769 steps, step: 0.10600E-01 mylbfgs> Energy and RMS force= -1038.557452 0.2423315945E-01 after 770 steps, step: 0.11700E-01 mylbfgs> Energy and RMS force= -1038.558599 0.2826074422E-01 after 771 steps, step: 0.29949E-01 mylbfgs> Energy and RMS force= -1038.560006 0.2969663531E-01 after 772 steps, step: 0.28901E-01 mylbfgs> Energy and RMS force= -1038.561273 0.2715394259E-01 after 773 steps, step: 0.36978E-01 mylbfgs> Energy and RMS force= -1038.562509 0.2507559782E-01 after 774 steps, step: 0.38732E-01 mylbfgs> Energy and RMS force= -1038.563790 0.2966027713E-01 after 775 steps, step: 0.24232E-01 mylbfgs> Energy and RMS force= -1038.565032 0.2908797461E-01 after 776 steps, step: 0.20071E-01 mylbfgs> Energy and RMS force= -1038.566143 0.2340885361E-01 after 777 steps, step: 0.24850E-01 mylbfgs> Energy and RMS force= -1038.567383 0.2607082838E-01 after 778 steps, step: 0.22631E-01 mylbfgs> Energy and RMS force= -1038.568517 0.3367085584E-01 after 779 steps, step: 0.36946E-01 mylbfgs> Energy and RMS force= -1038.569890 0.2700928676E-01 after 780 steps, step: 0.35146E-01 mylbfgs> Energy and RMS force= -1038.571704 0.3267442217E-01 after 781 steps, step: 0.59383E-01 mylbfgs> Energy and RMS force= -1038.572996 0.3439806984E-01 after 782 steps, step: 0.20787E-01 mylbfgs> Energy and RMS force= -1038.574213 0.2654967022E-01 after 783 steps, step: 0.94257E-02 mylbfgs> Energy and RMS force= -1038.576141 0.3095160557E-01 after 784 steps, step: 0.22870E-01 mylbfgs> Energy and RMS force= -1038.577304 0.3971257362E-01 after 785 steps, step: 0.17651E-01 mylbfgs> Energy and RMS force= -1038.578589 0.3098148996E-01 after 786 steps, step: 0.30531E-01 mylbfgs> Energy and RMS force= -1038.581007 0.3280750518E-01 after 787 steps, step: 0.56903E-01 mylbfgs> Energy and RMS force= -1038.582150 0.4211385502E-01 after 788 steps, step: 0.56070E-01 mylbfgs> Energy and RMS force= -1038.583419 0.3101072988E-01 after 789 steps, step: 0.10591E-01 mylbfgs> Energy and RMS force= -1038.585972 0.2900202034E-01 after 790 steps, step: 0.46100E-01 mylbfgs> Energy and RMS force= -1038.587111 0.3697697279E-01 after 791 steps, step: 0.20369E-01 mylbfgs> Energy and RMS force= -1038.588688 0.3118009058E-01 after 792 steps, step: 0.54446E-01 mylbfgs> Energy and RMS force= -1038.590903 0.4884686962E-01 after 793 steps, step: 0.68263E-01 mylbfgs> Energy and RMS force= -1038.592591 0.3463749899E-01 after 794 steps, step: 0.53841E-01 mylbfgs> Energy and RMS force= -1038.593794 0.2836539766E-01 after 795 steps, step: 0.12770E-01 mylbfgs> Energy and RMS force= -1038.596764 0.3468642387E-01 after 796 steps, step: 0.45346E-01 mylbfgs> Energy and RMS force= -1038.597950 0.6780555025E-01 after 797 steps, step: 0.71607E-01 mylbfgs> Energy and RMS force= -1038.599992 0.3519946663E-01 after 798 steps, step: 0.29901E-01 mylbfgs> Energy and RMS force= -1038.602158 0.2784263426E-01 after 799 steps, step: 0.45199E-01 mylbfgs> Energy and RMS force= -1038.603925 0.3378487152E-01 after 800 steps, step: 0.64781E-01 mylbfgs> Energy and RMS force= -1038.606799 0.5649655886E-01 after 801 steps, step: 0.60159E-01 mylbfgs> Energy and RMS force= -1038.609310 0.3749777529E-01 after 802 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.611854 0.2799786988E-01 after 803 steps, step: 0.57421E-01 mylbfgs> Energy and RMS force= -1038.614261 0.4440490700E-01 after 804 steps, step: 0.41680E-01 mylbfgs> Energy and RMS force= -1038.616382 0.4566228874E-01 after 805 steps, step: 0.41143E-01 mylbfgs> Energy and RMS force= -1038.618553 0.3457082199E-01 after 806 steps, step: 0.19725E-01 mylbfgs> Energy and RMS force= -1038.621808 0.4359096960E-01 after 807 steps, step: 0.50176E-01 mylbfgs> Energy and RMS force= -1038.623708 0.4862342978E-01 after 808 steps, step: 0.55671E-01 mylbfgs> Energy and RMS force= -1038.625493 0.3722585127E-01 after 809 steps, step: 0.18388E-01 mylbfgs> Energy and RMS force= -1038.629085 0.3659079872E-01 after 810 steps, step: 0.90061E-01 mylbfgs> Energy and RMS force= -1038.630978 0.4843287286E-01 after 811 steps, step: 0.30675E-01 mylbfgs> Energy and RMS force= -1038.633398 0.4314234500E-01 after 812 steps, step: 0.49882E-01 mylbfgs> Energy and RMS force= -1038.637876 0.5294366024E-01 after 813 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.640953 0.3597934887E-01 after 814 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.643166 0.3623254450E-01 after 815 steps, step: 0.45330E-01 mylbfgs> Energy and RMS force= -1038.646279 0.4104071145E-01 after 816 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.649089 0.6644979962E-01 after 817 steps, step: 0.93794E-01 mylbfgs> Energy and RMS force= -1038.651993 0.3738824568E-01 after 818 steps, step: 0.58160E-01 mylbfgs> Energy and RMS force= -1038.654376 0.3680264947E-01 after 819 steps, step: 0.22414E-01 mylbfgs> Energy and RMS force= -1038.656609 0.4215936440E-01 after 820 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.659977 0.6719537817E-01 after 821 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.662977 0.4992664042E-01 after 822 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.666025 0.3740197788E-01 after 823 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.669407 0.3487934317E-01 after 824 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.672183 0.3664372854E-01 after 825 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.675169 0.4091867360E-01 after 826 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.677986 0.4377441677E-01 after 827 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.680736 0.4560177554E-01 after 828 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.683663 0.4572233468E-01 after 829 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.686678 0.4805147580E-01 after 830 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.689677 0.4652147673E-01 after 831 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.692855 0.4866433019E-01 after 832 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.696010 0.4717885806E-01 after 833 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.699385 0.4797437817E-01 after 834 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.702544 0.4711792538E-01 after 835 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.706042 0.4752083314E-01 after 836 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.709380 0.4669984788E-01 after 837 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.712752 0.4751101843E-01 after 838 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.716250 0.4706559238E-01 after 839 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.719722 0.4784854920E-01 after 840 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.723230 0.4797177789E-01 after 841 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.726910 0.4891314937E-01 after 842 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.730471 0.4944679807E-01 after 843 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.734440 0.4963303189E-01 after 844 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.737931 0.5119827104E-01 after 845 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.741970 0.5124140505E-01 after 846 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.745725 0.5288188990E-01 after 847 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.749706 0.5408579686E-01 after 848 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.753792 0.5533851839E-01 after 849 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.757916 0.5686140283E-01 after 850 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.762225 0.5826461313E-01 after 851 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.766558 0.6005544072E-01 after 852 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.771083 0.6156277828E-01 after 853 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.775680 0.6345876443E-01 after 854 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.780455 0.6508734277E-01 after 855 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.785306 0.6700684796E-01 after 856 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.790351 0.6873508965E-01 after 857 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.795503 0.7069179061E-01 after 858 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.800783 0.7249208121E-01 after 859 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.806317 0.7433370744E-01 after 860 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.811807 0.7626252224E-01 after 861 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.817780 0.7791375100E-01 after 862 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.823477 0.7990183334E-01 after 863 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.829751 0.8142926286E-01 after 864 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.835867 0.8309913416E-01 after 865 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.842328 0.8488755184E-01 after 866 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.848731 0.8630603551E-01 after 867 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.855902 0.8775917041E-01 after 868 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.862086 0.8981756775E-01 after 869 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.870406 0.9179791774E-01 after 870 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.876615 0.9351337788E-01 after 871 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.884602 0.9811584517E-01 after 872 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.891144 0.9872749965E-01 after 873 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.899026 0.1059475039 after 874 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.906213 0.1048566430 after 875 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.914256 0.1123841810 after 876 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.922896 0.1127189395 after 877 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.930676 0.1152851630 after 878 steps, step: 0.10000 Search direction has positive projection onto gradient 0.1400484240E-01 reversing step mylbfgs> Energy and RMS force= -1038.936605 0.1194828911 after 879 steps, step: 0.10000 Search direction has positive projection onto gradient 0.1333557768E-01 reversing step mylbfgs> Energy and RMS force= -1038.942356 0.1291341866 after 880 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.948808 0.1428990562 after 881 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.956441 0.1612310382 after 882 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.966605 0.1824539895 after 883 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.977764 0.2084753803 after 884 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1038.995456 0.2389316911 after 885 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.011126 0.2680135118 after 886 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.024926 0.3327306972 after 887 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.041132 0.3397059015 after 888 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.050475 0.3270978574 after 889 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.059122 0.3206041246 after 890 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.063494 0.3121136595 after 891 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.065877 0.3066768333 after 892 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.067085 0.3001935121 after 893 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.067562 0.2910312688 after 894 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.067811 0.2801002181 after 895 steps, step: 0.10000 Search direction has positive projection onto gradient 0.9554941754E-03 reversing step mylbfgs> Energy and RMS force= -1039.068876 0.2675490910 after 896 steps, step: 0.10000 Search direction has positive projection onto gradient 0.1672204821E-02 reversing step mylbfgs> Energy and RMS force= -1039.070556 0.2572699885 after 897 steps, step: 0.10000 Search direction has positive projection onto gradient 0.5941745496E-02 reversing step mylbfgs> Energy and RMS force= -1039.072915 0.2447534927 after 898 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.073882 0.2373434627 after 899 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.076578 0.2404495681 after 900 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.083011 0.2011112447 after 901 steps, step: 0.25315E-01 energy increase: -1039.08301132613 to -1039.08266034110 decreasing step to 0.31765544E-02 mylbfgs> Energy and RMS force= -1039.083029 0.2000284857 after 902 steps, step: 0.31766E-02 mylbfgs> Energy and RMS force= -1039.083807 0.1989011795 after 903 steps, step: 0.95048E-02 mylbfgs> Energy and RMS force= -1039.088975 0.2052643047 after 904 steps, step: 0.49847E-01 mylbfgs> Energy and RMS force= -1039.094457 0.2278928238 after 905 steps, step: 0.32191E-01 mylbfgs> Energy and RMS force= -1039.103028 0.2380708940 after 906 steps, step: 0.34406E-01 mylbfgs> Energy and RMS force= -1039.117384 0.2702832912 after 907 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.127406 0.2875775251 after 908 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.136503 0.2812849157 after 909 steps, step: 0.47669E-01 mylbfgs> Energy and RMS force= -1039.149965 0.2674254119 after 910 steps, step: 0.89620E-01 mylbfgs> Energy and RMS force= -1039.162296 0.2607699908 after 911 steps, step: 0.92057E-01 mylbfgs> Energy and RMS force= -1039.180415 0.2510776699 after 912 steps, step: 0.91320E-01 mylbfgs> Energy and RMS force= -1039.195554 0.2520128163 after 913 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.206903 0.2623174749 after 914 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.216723 0.2737412474 after 915 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.226261 0.2851039445 after 916 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.236632 0.2965438181 after 917 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.248992 0.3067777065 after 918 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.264055 0.3153505215 after 919 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.283225 0.3223494658 after 920 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.305475 0.3248637020 after 921 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.327877 0.3239370211 after 922 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.349496 0.3182333118 after 923 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.371504 0.3030967910 after 924 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.398898 0.2791455378 after 925 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.438993 0.2390845024 after 926 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.474520 0.2109155835 after 927 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.526097 0.1850383776 after 928 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.550065 0.1732362852 after 929 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.582896 0.1632814290 after 930 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.600714 0.1705315552 after 931 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.638802 0.1831814874 after 932 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.660114 0.1648462226 after 933 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.711568 0.1715902508 after 934 steps, step: 0.95547E-01 mylbfgs> Energy and RMS force= -1039.739209 0.1650017364 after 935 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.773292 0.1460334700 after 936 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.803282 0.1702530835 after 937 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.840080 0.1106916038 after 938 steps, step: 0.95388E-01 mylbfgs> Energy and RMS force= -1039.872540 0.1202261114 after 939 steps, step: 0.96433E-01 mylbfgs> Energy and RMS force= -1039.903532 0.1051772083 after 940 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.924600 0.1036121837 after 941 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.944867 0.8580360728E-01 after 942 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1039.965927 0.9215643722E-01 after 943 steps, step: 0.93228E-01 mylbfgs> Energy and RMS force= -1039.983578 0.1189798866 after 944 steps, step: 0.52679E-01 mylbfgs> Energy and RMS force= -1040.000562 0.8462372710E-01 after 945 steps, step: 0.68227E-01 mylbfgs> Energy and RMS force= -1040.013614 0.7168375290E-01 after 946 steps, step: 0.76260E-01 mylbfgs> Energy and RMS force= -1040.024125 0.8399545571E-01 after 947 steps, step: 0.48297E-01 mylbfgs> Energy and RMS force= -1040.037588 0.8881711490E-01 after 948 steps, step: 0.45408E-01 mylbfgs> Energy and RMS force= -1040.050680 0.1026852052 after 949 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.063678 0.9628613686E-01 after 950 steps, step: 0.73920E-01 mylbfgs> Energy and RMS force= -1040.077079 0.8094353568E-01 after 951 steps, step: 0.63255E-01 mylbfgs> Energy and RMS force= -1040.092739 0.8468931459E-01 after 952 steps, step: 0.69864E-01 mylbfgs> Energy and RMS force= -1040.106026 0.9974046812E-01 after 953 steps, step: 0.76585E-01 mylbfgs> Energy and RMS force= -1040.121239 0.8640829257E-01 after 954 steps, step: 0.50010E-01 mylbfgs> Energy and RMS force= -1040.137831 0.1101318192 after 955 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.150982 0.9208382141E-01 after 956 steps, step: 0.55578E-01 mylbfgs> Energy and RMS force= -1040.164193 0.8735578398E-01 after 957 steps, step: 0.57825E-01 mylbfgs> Energy and RMS force= -1040.182178 0.9396867806E-01 after 958 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.198296 0.8952563340E-01 after 959 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.214351 0.8735205252E-01 after 960 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.229795 0.9368763514E-01 after 961 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.248120 0.1021959282 after 962 steps, step: 0.95110E-01 mylbfgs> Energy and RMS force= -1040.264389 0.9712282668E-01 after 963 steps, step: 0.62898E-01 mylbfgs> Energy and RMS force= -1040.279337 0.7938528319E-01 after 964 steps, step: 0.45367E-01 mylbfgs> Energy and RMS force= -1040.295200 0.8897502967E-01 after 965 steps, step: 0.78525E-01 mylbfgs> Energy and RMS force= -1040.308582 0.1049569940 after 966 steps, step: 0.97651E-01 mylbfgs> Energy and RMS force= -1040.321723 0.7934718117E-01 after 967 steps, step: 0.70859E-01 mylbfgs> Energy and RMS force= -1040.336078 0.7806382031E-01 after 968 steps, step: 0.94919E-01 mylbfgs> Energy and RMS force= -1040.348034 0.1018281907 after 969 steps, step: 0.73479E-01 mylbfgs> Energy and RMS force= -1040.361501 0.7800473663E-01 after 970 steps, step: 0.42802E-01 mylbfgs> Energy and RMS force= -1040.374841 0.7591859476E-01 after 971 steps, step: 0.53620E-01 mylbfgs> Energy and RMS force= -1040.385451 0.8480597491E-01 after 972 steps, step: 0.42678E-01 mylbfgs> Energy and RMS force= -1040.396473 0.7340638341E-01 after 973 steps, step: 0.65049E-01 mylbfgs> Energy and RMS force= -1040.409519 0.8208947395E-01 after 974 steps, step: 0.98470E-01 mylbfgs> Energy and RMS force= -1040.419977 0.8853353916E-01 after 975 steps, step: 0.97273E-01 mylbfgs> Energy and RMS force= -1040.431465 0.7617866087E-01 after 976 steps, step: 0.41496E-01 mylbfgs> Energy and RMS force= -1040.447616 0.8300859489E-01 after 977 steps, step: 0.91236E-01 mylbfgs> Energy and RMS force= -1040.461482 0.1059364203 after 978 steps, step: 0.52743E-01 mylbfgs> Energy and RMS force= -1040.477510 0.9591671984E-01 after 979 steps, step: 0.97254E-01 mylbfgs> Energy and RMS force= -1040.494549 0.8041171320E-01 after 980 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.510883 0.9127245248E-01 after 981 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.526744 0.8650071992E-01 after 982 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.544749 0.8784623746E-01 after 983 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.563067 0.9200753311E-01 after 984 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.581310 0.8556952929E-01 after 985 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.600387 0.9416335206E-01 after 986 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.619816 0.8663109994E-01 after 987 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.638229 0.8932092813E-01 after 988 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.658146 0.8947365283E-01 after 989 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.676740 0.8745924291E-01 after 990 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.695311 0.8799903076E-01 after 991 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.713836 0.8663661504E-01 after 992 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.732019 0.8707453542E-01 after 993 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.749456 0.8632681736E-01 after 994 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.767840 0.8721793898E-01 after 995 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.784906 0.8650825940E-01 after 996 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.802495 0.8837205821E-01 after 997 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.820012 0.8751195578E-01 after 998 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.837038 0.8914207324E-01 after 999 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.854447 0.8947944850E-01 after 1000 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.872190 0.9034966031E-01 after 1001 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.888775 0.9183054468E-01 after 1002 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.907205 0.9237709085E-01 after 1003 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.924129 0.9392696620E-01 after 1004 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.942034 0.9601685441E-01 after 1005 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.959915 0.9677189605E-01 after 1006 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.978144 0.9926699331E-01 after 1007 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1040.996640 0.1004976697 after 1008 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.015972 0.1031744069 after 1009 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.035352 0.1039898091 after 1010 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.055675 0.1150738441 after 1011 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.076418 0.1141889498 after 1012 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.097544 0.1297667742 after 1013 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.120358 0.1284900987 after 1014 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.143352 0.1396760553 after 1015 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.170837 0.1380981199 after 1016 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.213041 0.1394197678 after 1017 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.246686 0.1638917019 after 1018 steps, step: 0.10000 Search direction has positive projection onto gradient 0.3291481074E-01 reversing step mylbfgs> Energy and RMS force= -1041.268304 0.1721758462 after 1019 steps, step: 0.10000 Search direction has positive projection onto gradient 0.4391820521E-01 reversing step mylbfgs> Energy and RMS force= -1041.291862 0.1941380551 after 1020 steps, step: 0.10000 Search direction has positive projection onto gradient 0.2081076274E-01 reversing step mylbfgs> Energy and RMS force= -1041.307655 0.2168465301 after 1021 steps, step: 0.10000 Search direction has positive projection onto gradient 0.1398308073E-01 reversing step mylbfgs> Energy and RMS force= -1041.318495 0.2654354615 after 1022 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.328704 0.3246914600 after 1023 steps, step: 0.10000 Search direction has positive projection onto gradient 0.1187499411E-01 reversing step mylbfgs> Energy and RMS force= -1041.342963 0.3781402006 after 1024 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.352670 0.4402835097 after 1025 steps, step: 0.10000 Search direction has positive projection onto gradient 0.9936314191E-02 reversing step mylbfgs> Energy and RMS force= -1041.368533 0.4668418771 after 1026 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.384588 0.4962476620 after 1027 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.401084 0.5257082969 after 1028 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.419533 0.5518407775 after 1029 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.441151 0.5726792568 after 1030 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.466833 0.5881084934 after 1031 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.497150 0.5992781443 after 1032 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.532473 0.6068571126 after 1033 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.576804 0.6118001089 after 1034 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.612388 0.6283477945 after 1035 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.682027 0.6027636273 after 1036 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.710760 0.6400872184 after 1037 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.764738 0.6777657666 after 1038 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.821643 0.7156595324 after 1039 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1041.910477 0.7717060176 after 1040 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.034110 0.8061698799 after 1041 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.158187 0.8123276024 after 1042 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.318202 0.8260377406 after 1043 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.478111 0.7423406385 after 1044 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.616198 0.6971805491 after 1045 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.754038 0.6181865342 after 1046 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.872513 0.5276769816 after 1047 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1042.977034 0.4534384563 after 1048 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.060861 0.4137958001 after 1049 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.139082 0.3884908494 after 1050 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.218467 0.3467312655 after 1051 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.286100 0.2784863097 after 1052 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.355409 0.2014078136 after 1053 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.397687 0.1424442222 after 1054 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.432996 0.1823976049 after 1055 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.469134 0.2348395520 after 1056 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1043.507786 0.2354921750 after 1057 steps, step: 0.80090E-01 mylbfgs> Energy and RMS force= -1043.544238 0.1904344210 after 1058 steps, step: 0.64775E-01 mylbfgs> Energy and RMS force= -1043.566757 0.1486037963 after 1059 steps, step: 0.65738E-01 mylbfgs> Energy and RMS force= -1043.584881 0.1658204550 after 1060 steps, step: 0.57441E-01 mylbfgs> Energy and RMS force= -1043.610227 0.1813077527 after 1061 steps, step: 0.84878E-01 mylbfgs> Energy and RMS force= -1043.644077 0.1740264137 after 1062 steps, step: 0.86109E-01 mylbfgs> Energy and RMS force= -1043.666416 0.1838367904 after 1063 steps, step: 0.94983E-01 mylbfgs> Energy and RMS force= -1043.685455 0.2081484536 after 1064 steps, step: 0.81468E-01 mylbfgs> Energy and RMS force= -1043.705174 0.1687468371 after 1065 steps, step: 0.47259E-01 mylbfgs> Energy and RMS force= -1043.722380 0.1330498002 after 1066 steps, step: 0.58759E-01 mylbfgs> Energy and RMS force= -1043.738839 0.1506030155 after 1067 steps, step: 0.43781E-01 mylbfgs> Energy and RMS force= -1043.760084 0.1468689487 after 1068 steps, step: 0.63871E-01 mylbfgs> Energy and RMS force= -1043.784219 0.1609111644 after 1069 steps, step: 0.66443E-01 mylbfgs> Energy and RMS force= -1043.805492 0.1509252702 after 1070 steps, step: 0.59414E-01 mylbfgs> Energy and RMS force= -1043.826345 0.1331769851 after 1071 steps, step: 0.55015E-01 mylbfgs> Energy and RMS force= -1043.849971 0.1355588752 after 1072 steps, step: 0.63596E-01 mylbfgs> Energy and RMS force= -1043.865813 0.2208271336 after 1073 steps, step: 0.75076E-01 mylbfgs> Energy and RMS force= -1043.885928 0.1185827382 after 1074 steps, step: 0.27446E-01 mylbfgs> Energy and RMS force= -1043.901653 0.1173796400 after 1075 steps, step: 0.37369E-01 mylbfgs> Energy and RMS force= -1043.920012 0.1369508424 after 1076 steps, step: 0.51556E-01 mylbfgs> Energy and RMS force= -1043.937831 0.1774744048 after 1077 steps, step: 0.88346E-01 mylbfgs> Energy and RMS force= -1043.954793 0.1158575830 after 1078 steps, step: 0.51004E-01 mylbfgs> Energy and RMS force= -1043.967678 0.1109353995 after 1079 steps, step: 0.42382E-01 mylbfgs> Energy and RMS force= -1043.983414 0.1230682551 after 1080 steps, step: 0.50028E-01 mylbfgs> Energy and RMS force= -1043.994099 0.2430897568 after 1081 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1044.012750 0.1191481219 after 1082 steps, step: 0.22951E-01 mylbfgs> Energy and RMS force= -1044.022561 0.1158920316 after 1083 steps, step: 0.25838E-01 mylbfgs> Energy and RMS force= -1044.036599 0.1294019038 after 1084 steps, step: 0.49254E-01 mylbfgs> Energy and RMS force= -1044.056160 0.1619207168 after 1085 steps, step: 0.79453E-01 mylbfgs> Energy and RMS force= -1044.072010 0.1661819513 after 1086 steps, step: 0.63785E-01 mylbfgs> Energy and RMS force= -1044.086439 0.1025782638 after 1087 steps, step: 0.30539E-01 mylbfgs> Energy and RMS force= -1044.099401 0.9935852406E-01 after 1088 steps, step: 0.30700E-01 mylbfgs> Energy and RMS force= -1044.116007 0.1265382187 after 1089 steps, step: 0.50874E-01 mylbfgs> Energy and RMS force= -1044.129758 0.1920929819 after 1090 steps, step: 0.93860E-01 mylbfgs> Energy and RMS force= -1044.144591 0.8884602905E-01 after 1091 steps, step: 0.28720E-01 mylbfgs> Energy and RMS force= -1044.152754 0.8227558302E-01 after 1092 steps, step: 0.31856E-01 mylbfgs> Energy and RMS force= -1044.163860 0.8954580532E-01 after 1093 steps, step: 0.41565E-01 mylbfgs> Energy and RMS force= -1044.176729 0.1424657029 after 1094 steps, step: 0.90153E-01 mylbfgs> Energy and RMS force= -1044.186684 0.1229661826 after 1095 steps, step: 0.45277E-01 mylbfgs> Energy and RMS force= -1044.193740 0.8119758953E-01 after 1096 steps, step: 0.17320E-01 mylbfgs> Energy and RMS force= -1044.202273 0.7571144869E-01 after 1097 steps, step: 0.19998E-01 mylbfgs> Energy and RMS force= -1044.211387 0.1020853523 after 1098 steps, step: 0.49636E-01 mylbfgs> Energy and RMS force= -1044.220687 0.1271222301 after 1099 steps, step: 0.72827E-01 mylbfgs> Energy and RMS force= -1044.229894 0.8835667657E-01 after 1100 steps, step: 0.35760E-01 mylbfgs> Energy and RMS force= -1044.238487 0.8763667905E-01 after 1101 steps, step: 0.37835E-01 mylbfgs> Energy and RMS force= -1044.247216 0.1053515632 after 1102 steps, step: 0.34703E-01 mylbfgs> Energy and RMS force= -1044.255680 0.1309040892 after 1103 steps, step: 0.51347E-01 mylbfgs> Energy and RMS force= -1044.264074 0.7680645987E-01 after 1104 steps, step: 0.29546E-01 mylbfgs> Energy and RMS force= -1044.271268 0.7984175072E-01 after 1105 steps, step: 0.21425E-01 mylbfgs> Energy and RMS force= -1044.279686 0.8454957018E-01 after 1106 steps, step: 0.40679E-01 mylbfgs> Energy and RMS force= -1044.286796 0.1847737048 after 1107 steps, step: 0.90162E-01 mylbfgs> Energy and RMS force= -1044.298764 0.7454213111E-01 after 1108 steps, step: 0.32247E-01 mylbfgs> Energy and RMS force= -1044.304016 0.6305310560E-01 after 1109 steps, step: 0.16069E-01 mylbfgs> Energy and RMS force= -1044.311190 0.7280601685E-01 after 1110 steps, step: 0.27740E-01 mylbfgs> Energy and RMS force= -1044.317017 0.1492583909 after 1111 steps, step: 0.59233E-01 mylbfgs> Energy and RMS force= -1044.325354 0.6925212962E-01 after 1112 steps, step: 0.23329E-01 mylbfgs> Energy and RMS force= -1044.331071 0.6108640924E-01 after 1113 steps, step: 0.18920E-01 mylbfgs> Energy and RMS force= -1044.336794 0.7374498296E-01 after 1114 steps, step: 0.28009E-01 mylbfgs> Energy and RMS force= -1044.343427 0.1260386327 after 1115 steps, step: 0.45410E-01 mylbfgs> Energy and RMS force= -1044.351688 0.7441519498E-01 after 1116 steps, step: 0.34008E-01 mylbfgs> Energy and RMS force= -1044.358373 0.6996902538E-01 after 1117 steps, step: 0.23745E-01 mylbfgs> Energy and RMS force= -1044.367626 0.9544223835E-01 after 1118 steps, step: 0.38639E-01 mylbfgs> Energy and RMS force= -1044.374026 0.1643603342 after 1119 steps, step: 0.60948E-01 mylbfgs> Energy and RMS force= -1044.383642 0.8208487491E-01 after 1120 steps, step: 0.21018E-01 mylbfgs> Energy and RMS force= -1044.391410 0.7546246675E-01 after 1121 steps, step: 0.30488E-01 mylbfgs> Energy and RMS force= -1044.398714 0.8719186405E-01 after 1122 steps, step: 0.36946E-01 mylbfgs> Energy and RMS force= -1044.409615 0.1285523088 after 1123 steps, step: 0.68093E-01 mylbfgs> Energy and RMS force= -1044.418502 0.9326031644E-01 after 1124 steps, step: 0.63169E-01 mylbfgs> Energy and RMS force= -1044.424615 0.6245429835E-01 after 1125 steps, step: 0.18395E-01 mylbfgs> Energy and RMS force= -1044.431624 0.7500673146E-01 after 1126 steps, step: 0.18774E-01 mylbfgs> Energy and RMS force= -1044.438814 0.9909621949E-01 after 1127 steps, step: 0.37040E-01 mylbfgs> Energy and RMS force= -1044.448964 0.8783052435E-01 after 1128 steps, step: 0.65012E-01 mylbfgs> Energy and RMS force= -1044.457320 0.8737179288E-01 after 1129 steps, step: 0.60864E-01 mylbfgs> Energy and RMS force= -1044.464935 0.8321383939E-01 after 1130 steps, step: 0.43458E-01 mylbfgs> Energy and RMS force= -1044.472231 0.8401258981E-01 after 1131 steps, step: 0.28854E-01 mylbfgs> Energy and RMS force= -1044.480568 0.9075413686E-01 after 1132 steps, step: 0.35302E-01 mylbfgs> Energy and RMS force= -1044.488594 0.8551765924E-01 after 1133 steps, step: 0.31119E-01 mylbfgs> Energy and RMS force= -1044.495696 0.7681031293E-01 after 1134 steps, step: 0.27499E-01 mylbfgs> Energy and RMS force= -1044.503258 0.8116417734E-01 after 1135 steps, step: 0.41919E-01 mylbfgs> Energy and RMS force= -1044.510686 0.9544733536E-01 after 1136 steps, step: 0.48860E-01 mylbfgs> Energy and RMS force= -1044.518026 0.7304963443E-01 after 1137 steps, step: 0.39382E-01 mylbfgs> Energy and RMS force= -1044.525982 0.7655050319E-01 after 1138 steps, step: 0.50058E-01 mylbfgs> Energy and RMS force= -1044.533925 0.1057364418 after 1139 steps, step: 0.46287E-01 mylbfgs> Energy and RMS force= -1044.542620 0.8693166801E-01 after 1140 steps, step: 0.40341E-01 mylbfgs> Energy and RMS force= -1044.551081 0.8080938998E-01 after 1141 steps, step: 0.35272E-01 mylbfgs> Energy and RMS force= -1044.559354 0.9692963895E-01 after 1142 steps, step: 0.38210E-01 mylbfgs> Energy and RMS force= -1044.567781 0.8822849681E-01 after 1143 steps, step: 0.40808E-01 mylbfgs> Energy and RMS force= -1044.576290 0.7493331023E-01 after 1144 steps, step: 0.46059E-01 mylbfgs> Energy and RMS force= -1044.585374 0.8914272009E-01 after 1145 steps, step: 0.55484E-01 mylbfgs> Energy and RMS force= -1044.593524 0.1026790626 after 1146 steps, step: 0.60224E-01 mylbfgs> Energy and RMS force= -1044.602054 0.7722265160E-01 after 1147 steps, step: 0.44359E-01 mylbfgs> Energy and RMS force= -1044.611039 0.8086969494E-01 after 1148 steps, step: 0.41723E-01 mylbfgs> Energy and RMS force= -1044.617673 0.1030680637 after 1149 steps, step: 0.39757E-01 mylbfgs> Energy and RMS force= -1044.624829 0.7417322999E-01 after 1150 steps, step: 0.30095E-01 mylbfgs> Energy and RMS force= -1044.634665 0.7854675378E-01 after 1151 steps, step: 0.49932E-01 mylbfgs> Energy and RMS force= -1044.640807 0.1226527403 after 1152 steps, step: 0.54107E-01 mylbfgs> Energy and RMS force= -1044.648019 0.8544804234E-01 after 1153 steps, step: 0.40099E-01 mylbfgs> Energy and RMS force= -1044.658469 0.7129362403E-01 after 1154 steps, step: 0.55502E-01 mylbfgs> Energy and RMS force= -1044.665500 0.8770988317E-01 after 1155 steps, step: 0.45085E-01 mylbfgs> Energy and RMS force= -1044.675770 0.9302298946E-01 after 1156 steps, step: 0.73057E-01 mylbfgs> Energy and RMS force= -1044.684586 0.1040230275 after 1157 steps, step: 0.52692E-01 mylbfgs> Energy and RMS force= -1044.692591 0.7334081681E-01 after 1158 steps, step: 0.27623E-01 mylbfgs> Energy and RMS force= -1044.699882 0.7459608392E-01 after 1159 steps, step: 0.33219E-01 mylbfgs> Energy and RMS force= -1044.707697 0.9386870635E-01 after 1160 steps, step: 0.44988E-01 mylbfgs> Energy and RMS force= -1044.717623 0.8850687587E-01 after 1161 steps, step: 0.65804E-01 mylbfgs> Energy and RMS force= -1044.727085 0.1029647706 after 1162 steps, step: 0.84527E-01 mylbfgs> Energy and RMS force= -1044.735830 0.8158481129E-01 after 1163 steps, step: 0.47586E-01 mylbfgs> Energy and RMS force= -1044.744018 0.7533088367E-01 after 1164 steps, step: 0.29700E-01 mylbfgs> Energy and RMS force= -1044.752449 0.1116852288 after 1165 steps, step: 0.57472E-01 mylbfgs> Energy and RMS force= -1044.759767 0.8606110564E-01 after 1166 steps, step: 0.47377E-01 mylbfgs> Energy and RMS force= -1044.765511 0.6666197225E-01 after 1167 steps, step: 0.18758E-01 mylbfgs> Energy and RMS force= -1044.773972 0.7040110366E-01 after 1168 steps, step: 0.62103E-01 mylbfgs> Energy and RMS force= -1044.779248 0.1360456074 after 1169 steps, step: 0.63592E-01 mylbfgs> Energy and RMS force= -1044.786520 0.7512409949E-01 after 1170 steps, step: 0.27692E-01 mylbfgs> Energy and RMS force= -1044.794109 0.6272396001E-01 after 1171 steps, step: 0.45935E-01 mylbfgs> Energy and RMS force= -1044.799981 0.7222710197E-01 after 1172 steps, step: 0.30929E-01 mylbfgs> Energy and RMS force= -1044.805937 0.1694587641 after 1173 steps, step: 0.82922E-01 mylbfgs> Energy and RMS force= -1044.815228 0.6794044068E-01 after 1174 steps, step: 0.34730E-01 mylbfgs> Energy and RMS force= -1044.819953 0.6207644192E-01 after 1175 steps, step: 0.25178E-01 mylbfgs> Energy and RMS force= -1044.827096 0.7582386258E-01 after 1176 steps, step: 0.48454E-01 mylbfgs> Energy and RMS force= -1044.834908 0.1165341912 after 1177 steps, step: 0.57563E-01 mylbfgs> Energy and RMS force= -1044.843999 0.8170724824E-01 after 1178 steps, step: 0.69932E-01 mylbfgs> Energy and RMS force= -1044.851155 0.6743189094E-01 after 1179 steps, step: 0.59155E-01 mylbfgs> Energy and RMS force= -1044.860294 0.9196701917E-01 after 1180 steps, step: 0.45634E-01 mylbfgs> Energy and RMS force= -1044.867430 0.1330425193 after 1181 steps, step: 0.55591E-01 mylbfgs> Energy and RMS force= -1044.876172 0.7876474104E-01 after 1182 steps, step: 0.36278E-01 mylbfgs> Energy and RMS force= -1044.886335 0.7688220508E-01 after 1183 steps, step: 0.48464E-01 mylbfgs> Energy and RMS force= -1044.893751 0.8655608042E-01 after 1184 steps, step: 0.61156E-01 mylbfgs> Energy and RMS force= -1044.903901 0.1382955469 after 1185 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1044.914415 0.8348452566E-01 after 1186 steps, step: 0.66220E-01 mylbfgs> Energy and RMS force= -1044.920920 0.7287212804E-01 after 1187 steps, step: 0.44600E-01 mylbfgs> Energy and RMS force= -1044.929487 0.8817269968E-01 after 1188 steps, step: 0.33032E-01 mylbfgs> Energy and RMS force= -1044.936335 0.1184688088 after 1189 steps, step: 0.53656E-01 mylbfgs> Energy and RMS force= -1044.943556 0.6795712042E-01 after 1190 steps, step: 0.49549E-01 mylbfgs> Energy and RMS force= -1044.949730 0.6404233670E-01 after 1191 steps, step: 0.38091E-01 mylbfgs> Energy and RMS force= -1044.955249 0.7478243577E-01 after 1192 steps, step: 0.43111E-01 mylbfgs> Energy and RMS force= -1044.963582 0.1076709298 after 1193 steps, step: 0.88802E-01 mylbfgs> Energy and RMS force= -1044.970165 0.8846209991E-01 after 1194 steps, step: 0.34162E-01 mylbfgs> Energy and RMS force= -1044.975124 0.6022333591E-01 after 1195 steps, step: 0.18667E-01 mylbfgs> Energy and RMS force= -1044.981289 0.6405940943E-01 after 1196 steps, step: 0.25517E-01 mylbfgs> Energy and RMS force= -1044.987240 0.9591881605E-01 after 1197 steps, step: 0.54254E-01 mylbfgs> Energy and RMS force= -1044.995080 0.7598123248E-01 after 1198 steps, step: 0.49107E-01 mylbfgs> Energy and RMS force= -1045.003573 0.8109479685E-01 after 1199 steps, step: 0.67445E-01 mylbfgs> Energy and RMS force= -1045.010554 0.1100874642 after 1200 steps, step: 0.85134E-01 mylbfgs> Energy and RMS force= -1045.017212 0.7473826817E-01 after 1201 steps, step: 0.13957E-01 mylbfgs> Energy and RMS force= -1045.025981 0.7531429624E-01 after 1202 steps, step: 0.34366E-01 mylbfgs> Energy and RMS force= -1045.034486 0.9103606574E-01 after 1203 steps, step: 0.41815E-01 mylbfgs> Energy and RMS force= -1045.044099 0.1366934470 after 1204 steps, step: 0.99067E-01 mylbfgs> Energy and RMS force= -1045.053746 0.8333955076E-01 after 1205 steps, step: 0.58667E-01 mylbfgs> Energy and RMS force= -1045.060984 0.7610659534E-01 after 1206 steps, step: 0.21635E-01 mylbfgs> Energy and RMS force= -1045.069879 0.8703943227E-01 after 1207 steps, step: 0.81175E-01 mylbfgs> Energy and RMS force= -1045.077441 0.1413414300 after 1208 steps, step: 0.66220E-01 mylbfgs> Energy and RMS force= -1045.086903 0.7279469552E-01 after 1209 steps, step: 0.41800E-01 mylbfgs> Energy and RMS force= -1045.093892 0.6575252133E-01 after 1210 steps, step: 0.80636E-01 mylbfgs> Energy and RMS force= -1045.100490 0.8936586669E-01 after 1211 steps, step: 0.27826E-01 mylbfgs> Energy and RMS force= -1045.109144 0.9169790017E-01 after 1212 steps, step: 0.90960E-01 mylbfgs> Energy and RMS force= -1045.116810 0.7520701121E-01 after 1213 steps, step: 0.65902E-01 mylbfgs> Energy and RMS force= -1045.124079 0.7041441562E-01 after 1214 steps, step: 0.35836E-01 mylbfgs> Energy and RMS force= -1045.131586 0.9270870893E-01 after 1215 steps, step: 0.43855E-01 mylbfgs> Energy and RMS force= -1045.139700 0.8273733650E-01 after 1216 steps, step: 0.62043E-01 mylbfgs> Energy and RMS force= -1045.146409 0.6757309227E-01 after 1217 steps, step: 0.33416E-01 mylbfgs> Energy and RMS force= -1045.153815 0.7379257611E-01 after 1218 steps, step: 0.47139E-01 mylbfgs> Energy and RMS force= -1045.161009 0.9678177569E-01 after 1219 steps, step: 0.76026E-01 mylbfgs> Energy and RMS force= -1045.170198 0.7325639806E-01 after 1220 steps, step: 0.60188E-01 mylbfgs> Energy and RMS force= -1045.179502 0.7590476465E-01 after 1221 steps, step: 0.62425E-01 mylbfgs> Energy and RMS force= -1045.187381 0.8749773045E-01 after 1222 steps, step: 0.78623E-01 mylbfgs> Energy and RMS force= -1045.195184 0.7635304432E-01 after 1223 steps, step: 0.32753E-01 mylbfgs> Energy and RMS force= -1045.203298 0.8193613473E-01 after 1224 steps, step: 0.67942E-01 mylbfgs> Energy and RMS force= -1045.209726 0.8010159428E-01 after 1225 steps, step: 0.54011E-01 mylbfgs> Energy and RMS force= -1045.215832 0.6929579827E-01 after 1226 steps, step: 0.23935E-01 mylbfgs> Energy and RMS force= -1045.225815 0.7728677969E-01 after 1227 steps, step: 0.99634E-01 mylbfgs> Energy and RMS force= -1045.233510 0.1209061664 after 1228 steps, step: 0.69899E-01 mylbfgs> Energy and RMS force= -1045.241974 0.7890279376E-01 after 1229 steps, step: 0.44428E-01 mylbfgs> Energy and RMS force= -1045.251570 0.6819962879E-01 after 1230 steps, step: 0.64701E-01 mylbfgs> Energy and RMS force= -1045.258698 0.9428567231E-01 after 1231 steps, step: 0.60785E-01 mylbfgs> Energy and RMS force= -1045.268552 0.8379455685E-01 after 1232 steps, step: 0.84179E-01 mylbfgs> Energy and RMS force= -1045.276341 0.1025860857 after 1233 steps, step: 0.58584E-01 mylbfgs> Energy and RMS force= -1045.283518 0.6984813076E-01 after 1234 steps, step: 0.57287E-01 mylbfgs> Energy and RMS force= -1045.290406 0.6747376434E-01 after 1235 steps, step: 0.18811E-01 mylbfgs> Energy and RMS force= -1045.297415 0.8563665005E-01 after 1236 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.306069 0.7975211460E-01 after 1237 steps, step: 0.49747E-01 mylbfgs> Energy and RMS force= -1045.314236 0.7390046523E-01 after 1238 steps, step: 0.51679E-01 mylbfgs> Energy and RMS force= -1045.323246 0.7877588845E-01 after 1239 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.331371 0.1062780372 after 1240 steps, step: 0.69948E-01 mylbfgs> Energy and RMS force= -1045.340243 0.8188154630E-01 after 1241 steps, step: 0.77032E-01 mylbfgs> Energy and RMS force= -1045.348098 0.7980040206E-01 after 1242 steps, step: 0.33804E-01 mylbfgs> Energy and RMS force= -1045.354970 0.8480755258E-01 after 1243 steps, step: 0.77396E-01 mylbfgs> Energy and RMS force= -1045.363100 0.7674738882E-01 after 1244 steps, step: 0.40533E-01 mylbfgs> Energy and RMS force= -1045.372079 0.8680663458E-01 after 1245 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.379417 0.7372648390E-01 after 1246 steps, step: 0.34862E-01 mylbfgs> Energy and RMS force= -1045.385914 0.7533036653E-01 after 1247 steps, step: 0.52614E-01 mylbfgs> Energy and RMS force= -1045.393619 0.7374567238E-01 after 1248 steps, step: 0.65945E-01 mylbfgs> Energy and RMS force= -1045.399957 0.9550515256E-01 after 1249 steps, step: 0.32666E-01 mylbfgs> Energy and RMS force= -1045.406264 0.6560132979E-01 after 1250 steps, step: 0.51111E-01 mylbfgs> Energy and RMS force= -1045.413181 0.6359840182E-01 after 1251 steps, step: 0.44502E-01 mylbfgs> Energy and RMS force= -1045.419632 0.8140707348E-01 after 1252 steps, step: 0.46233E-01 mylbfgs> Energy and RMS force= -1045.427448 0.7918866710E-01 after 1253 steps, step: 0.77814E-01 mylbfgs> Energy and RMS force= -1045.434856 0.7631501587E-01 after 1254 steps, step: 0.35130E-01 mylbfgs> Energy and RMS force= -1045.442606 0.6917436996E-01 after 1255 steps, step: 0.41579E-01 mylbfgs> Energy and RMS force= -1045.450645 0.8316388774E-01 after 1256 steps, step: 0.57512E-01 mylbfgs> Energy and RMS force= -1045.459523 0.9438527619E-01 after 1257 steps, step: 0.65217E-01 mylbfgs> Energy and RMS force= -1045.468478 0.7276458533E-01 after 1258 steps, step: 0.51961E-01 mylbfgs> Energy and RMS force= -1045.478821 0.7490775896E-01 after 1259 steps, step: 0.97645E-01 mylbfgs> Energy and RMS force= -1045.488717 0.1074088927 after 1260 steps, step: 0.77435E-01 mylbfgs> Energy and RMS force= -1045.499093 0.8048630175E-01 after 1261 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.508472 0.7250149696E-01 after 1262 steps, step: 0.51084E-01 mylbfgs> Energy and RMS force= -1045.515866 0.8896808573E-01 after 1263 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.524238 0.8995934977E-01 after 1264 steps, step: 0.34540E-01 mylbfgs> Energy and RMS force= -1045.532745 0.7242991696E-01 after 1265 steps, step: 0.85717E-01 mylbfgs> Energy and RMS force= -1045.540682 0.7694752595E-01 after 1266 steps, step: 0.60481E-01 mylbfgs> Energy and RMS force= -1045.548334 0.8718933982E-01 after 1267 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.557252 0.7462390866E-01 after 1268 steps, step: 0.49323E-01 mylbfgs> Energy and RMS force= -1045.566950 0.7648988256E-01 after 1269 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.575357 0.9969222699E-01 after 1270 steps, step: 0.67383E-01 mylbfgs> Energy and RMS force= -1045.582738 0.8425500026E-01 after 1271 steps, step: 0.42870E-01 mylbfgs> Energy and RMS force= -1045.590624 0.6964272618E-01 after 1272 steps, step: 0.54575E-01 mylbfgs> Energy and RMS force= -1045.599723 0.8214962057E-01 after 1273 steps, step: 0.37869E-01 mylbfgs> Energy and RMS force= -1045.607825 0.9376829262E-01 after 1274 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.615439 0.7606004538E-01 after 1275 steps, step: 0.46258E-01 mylbfgs> Energy and RMS force= -1045.622870 0.6653348924E-01 after 1276 steps, step: 0.38874E-01 mylbfgs> Energy and RMS force= -1045.630602 0.7436560247E-01 after 1277 steps, step: 0.63054E-01 mylbfgs> Energy and RMS force= -1045.639530 0.9176823960E-01 after 1278 steps, step: 0.63909E-01 mylbfgs> Energy and RMS force= -1045.646490 0.7998921629E-01 after 1279 steps, step: 0.52096E-01 mylbfgs> Energy and RMS force= -1045.652240 0.6199009455E-01 after 1280 steps, step: 0.37118E-01 mylbfgs> Energy and RMS force= -1045.659297 0.6673016281E-01 after 1281 steps, step: 0.31093E-01 mylbfgs> Energy and RMS force= -1045.665468 0.9571342479E-01 after 1282 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.672472 0.6168739683E-01 after 1283 steps, step: 0.34790E-01 mylbfgs> Energy and RMS force= -1045.679311 0.5757663912E-01 after 1284 steps, step: 0.54203E-01 mylbfgs> Energy and RMS force= -1045.685212 0.7645922753E-01 after 1285 steps, step: 0.51588E-01 mylbfgs> Energy and RMS force= -1045.692531 0.7584803525E-01 after 1286 steps, step: 0.85786E-01 mylbfgs> Energy and RMS force= -1045.699995 0.6791926826E-01 after 1287 steps, step: 0.65926E-01 mylbfgs> Energy and RMS force= -1045.707860 0.8222753100E-01 after 1288 steps, step: 0.39089E-01 mylbfgs> Energy and RMS force= -1045.714796 0.7810039980E-01 after 1289 steps, step: 0.94254E-01 mylbfgs> Energy and RMS force= -1045.722191 0.6915180801E-01 after 1290 steps, step: 0.35482E-01 mylbfgs> Energy and RMS force= -1045.730742 0.7128351198E-01 after 1291 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.738417 0.7826526695E-01 after 1292 steps, step: 0.69607E-01 mylbfgs> Energy and RMS force= -1045.745784 0.7229553360E-01 after 1293 steps, step: 0.61905E-01 mylbfgs> Energy and RMS force= -1045.753243 0.7017162017E-01 after 1294 steps, step: 0.85836E-01 mylbfgs> Energy and RMS force= -1045.760342 0.8531690659E-01 after 1295 steps, step: 0.31209E-01 mylbfgs> Energy and RMS force= -1045.767657 0.6745908504E-01 after 1296 steps, step: 0.61006E-01 mylbfgs> Energy and RMS force= -1045.776366 0.8130471201E-01 after 1297 steps, step: 0.42104E-01 mylbfgs> Energy and RMS force= -1045.782293 0.8075125621E-01 after 1298 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.788639 0.6849642313E-01 after 1299 steps, step: 0.36812E-01 mylbfgs> Energy and RMS force= -1045.797828 0.7311556037E-01 after 1300 steps, step: 0.72006E-01 mylbfgs> Energy and RMS force= -1045.803873 0.1105668228 after 1301 steps, step: 0.83303E-01 mylbfgs> Energy and RMS force= -1045.810450 0.6310386332E-01 after 1302 steps, step: 0.20070E-01 mylbfgs> Energy and RMS force= -1045.816191 0.5647714884E-01 after 1303 steps, step: 0.22064E-01 mylbfgs> Energy and RMS force= -1045.821719 0.7302820662E-01 after 1304 steps, step: 0.39496E-01 mylbfgs> Energy and RMS force= -1045.828638 0.8153228479E-01 after 1305 steps, step: 0.67143E-01 mylbfgs> Energy and RMS force= -1045.834456 0.5779802788E-01 after 1306 steps, step: 0.36024E-01 mylbfgs> Energy and RMS force= -1045.839448 0.5397290541E-01 after 1307 steps, step: 0.36306E-01 mylbfgs> Energy and RMS force= -1045.844717 0.7283924142E-01 after 1308 steps, step: 0.36802E-01 mylbfgs> Energy and RMS force= -1045.850445 0.6706970381E-01 after 1309 steps, step: 0.49313E-01 mylbfgs> Energy and RMS force= -1045.855339 0.4957019397E-01 after 1310 steps, step: 0.32312E-01 mylbfgs> Energy and RMS force= -1045.861001 0.5804167573E-01 after 1311 steps, step: 0.29100E-01 mylbfgs> Energy and RMS force= -1045.865168 0.9011019338E-01 after 1312 steps, step: 0.62579E-01 mylbfgs> Energy and RMS force= -1045.870180 0.5488276275E-01 after 1313 steps, step: 0.20757E-01 mylbfgs> Energy and RMS force= -1045.875846 0.4998648830E-01 after 1314 steps, step: 0.24470E-01 mylbfgs> Energy and RMS force= -1045.879562 0.6846808305E-01 after 1315 steps, step: 0.69426E-01 mylbfgs> Energy and RMS force= -1045.884783 0.5956254074E-01 after 1316 steps, step: 0.32191E-01 mylbfgs> Energy and RMS force= -1045.889163 0.5803154731E-01 after 1317 steps, step: 0.41277E-01 mylbfgs> Energy and RMS force= -1045.892956 0.4885732940E-01 after 1318 steps, step: 0.21156E-01 mylbfgs> Energy and RMS force= -1045.896343 0.4970142026E-01 after 1319 steps, step: 0.14248E-01 mylbfgs> Energy and RMS force= -1045.900499 0.6261082331E-01 after 1320 steps, step: 0.26544E-01 mylbfgs> Energy and RMS force= -1045.904276 0.5127370643E-01 after 1321 steps, step: 0.50494E-01 mylbfgs> Energy and RMS force= -1045.907517 0.4847707341E-01 after 1322 steps, step: 0.21395E-01 mylbfgs> Energy and RMS force= -1045.911091 0.5392219659E-01 after 1323 steps, step: 0.54519E-01 mylbfgs> Energy and RMS force= -1045.915018 0.5293425226E-01 after 1324 steps, step: 0.23422E-01 mylbfgs> Energy and RMS force= -1045.918816 0.4575186683E-01 after 1325 steps, step: 0.23839E-01 mylbfgs> Energy and RMS force= -1045.922261 0.4591499505E-01 after 1326 steps, step: 0.26149E-01 mylbfgs> Energy and RMS force= -1045.925835 0.6183888353E-01 after 1327 steps, step: 0.35160E-01 mylbfgs> Energy and RMS force= -1045.929680 0.5077609584E-01 after 1328 steps, step: 0.33011E-01 mylbfgs> Energy and RMS force= -1045.933262 0.4695895516E-01 after 1329 steps, step: 0.32320E-01 mylbfgs> Energy and RMS force= -1045.936867 0.5692046634E-01 after 1330 steps, step: 0.35108E-01 mylbfgs> Energy and RMS force= -1045.940784 0.4975167665E-01 after 1331 steps, step: 0.29659E-01 mylbfgs> Energy and RMS force= -1045.945101 0.4597162132E-01 after 1332 steps, step: 0.28707E-01 mylbfgs> Energy and RMS force= -1045.949473 0.5664832603E-01 after 1333 steps, step: 0.40106E-01 mylbfgs> Energy and RMS force= -1045.953619 0.5352359591E-01 after 1334 steps, step: 0.30782E-01 mylbfgs> Energy and RMS force= -1045.957499 0.4389096020E-01 after 1335 steps, step: 0.33168E-01 mylbfgs> Energy and RMS force= -1045.962015 0.5224631157E-01 after 1336 steps, step: 0.44499E-01 mylbfgs> Energy and RMS force= -1045.966026 0.6392964886E-01 after 1337 steps, step: 0.35386E-01 mylbfgs> Energy and RMS force= -1045.970361 0.4824534340E-01 after 1338 steps, step: 0.35918E-01 mylbfgs> Energy and RMS force= -1045.975384 0.5316701560E-01 after 1339 steps, step: 0.42426E-01 mylbfgs> Energy and RMS force= -1045.978663 0.6177138837E-01 after 1340 steps, step: 0.27306E-01 mylbfgs> Energy and RMS force= -1045.982119 0.4797315314E-01 after 1341 steps, step: 0.34109E-01 mylbfgs> Energy and RMS force= -1045.987670 0.4752416370E-01 after 1342 steps, step: 0.37861E-01 mylbfgs> Energy and RMS force= -1045.991373 0.6167315492E-01 after 1343 steps, step: 0.50542E-01 mylbfgs> Energy and RMS force= -1045.995515 0.4788026619E-01 after 1344 steps, step: 0.34249E-01 mylbfgs> Energy and RMS force= -1046.001051 0.5991767548E-01 after 1345 steps, step: 0.52883E-01 mylbfgs> Energy and RMS force= -1046.004336 0.7303449813E-01 after 1346 steps, step: 0.32497E-01 mylbfgs> Energy and RMS force= -1046.007670 0.4808732567E-01 after 1347 steps, step: 0.15149E-01 mylbfgs> Energy and RMS force= -1046.013006 0.4337233932E-01 after 1348 steps, step: 0.28672E-01 mylbfgs> Energy and RMS force= -1046.016736 0.4940377877E-01 after 1349 steps, step: 0.43020E-01 mylbfgs> Energy and RMS force= -1046.021731 0.8010744584E-01 after 1350 steps, step: 0.80034E-01 mylbfgs> Energy and RMS force= -1046.026508 0.5035734182E-01 after 1351 steps, step: 0.36425E-01 mylbfgs> Energy and RMS force= -1046.029462 0.4194194002E-01 after 1352 steps, step: 0.17368E-01 mylbfgs> Energy and RMS force= -1046.033518 0.4575377367E-01 after 1353 steps, step: 0.24145E-01 mylbfgs> Energy and RMS force= -1046.036587 0.8475722607E-01 after 1354 steps, step: 0.58696E-01 mylbfgs> Energy and RMS force= -1046.040378 0.4197477905E-01 after 1355 steps, step: 0.24004E-01 mylbfgs> Energy and RMS force= -1046.043233 0.3732798442E-01 after 1356 steps, step: 0.19366E-01 mylbfgs> Energy and RMS force= -1046.045690 0.4378528456E-01 after 1357 steps, step: 0.40568E-01 mylbfgs> Energy and RMS force= -1046.049502 0.6438796811E-01 after 1358 steps, step: 0.50374E-01 mylbfgs> Energy and RMS force= -1046.053055 0.4860612682E-01 after 1359 steps, step: 0.34177E-01 mylbfgs> Energy and RMS force= -1046.055624 0.3674136226E-01 after 1360 steps, step: 0.21580E-01 mylbfgs> Energy and RMS force= -1046.058679 0.4024728764E-01 after 1361 steps, step: 0.20670E-01 mylbfgs> Energy and RMS force= -1046.061640 0.5368627196E-01 after 1362 steps, step: 0.32681E-01 mylbfgs> Energy and RMS force= -1046.065015 0.3908797113E-01 after 1363 steps, step: 0.41095E-01 mylbfgs> Energy and RMS force= -1046.068318 0.4470451289E-01 after 1364 steps, step: 0.43137E-01 mylbfgs> Energy and RMS force= -1046.070869 0.5292584360E-01 after 1365 steps, step: 0.34857E-01 mylbfgs> Energy and RMS force= -1046.073354 0.3969285470E-01 after 1366 steps, step: 0.12066E-01 mylbfgs> Energy and RMS force= -1046.076905 0.3898170205E-01 after 1367 steps, step: 0.24161E-01 mylbfgs> Energy and RMS force= -1046.078965 0.5311506214E-01 after 1368 steps, step: 0.22268E-01 mylbfgs> Energy and RMS force= -1046.081253 0.3945079145E-01 after 1369 steps, step: 0.18684E-01 mylbfgs> Energy and RMS force= -1046.084604 0.3751630794E-01 after 1370 steps, step: 0.39755E-01 mylbfgs> Energy and RMS force= -1046.086601 0.4714258191E-01 after 1371 steps, step: 0.32573E-01 mylbfgs> Energy and RMS force= -1046.088771 0.3723873113E-01 after 1372 steps, step: 0.14176E-01 mylbfgs> Energy and RMS force= -1046.092136 0.4289549794E-01 after 1373 steps, step: 0.38102E-01 mylbfgs> Energy and RMS force= -1046.093639 0.5944315492E-01 after 1374 steps, step: 0.24119E-01 mylbfgs> Energy and RMS force= -1046.095379 0.3382246448E-01 after 1375 steps, step: 0.80783E-02 mylbfgs> Energy and RMS force= -1046.097606 0.2935671849E-01 after 1376 steps, step: 0.21095E-01 mylbfgs> Energy and RMS force= -1046.099332 0.3366901155E-01 after 1377 steps, step: 0.18736E-01 mylbfgs> Energy and RMS force= -1046.101689 0.6167084189E-01 after 1378 steps, step: 0.60333E-01 mylbfgs> Energy and RMS force= -1046.104157 0.3561843523E-01 after 1379 steps, step: 0.32328E-01 mylbfgs> Energy and RMS force= -1046.105595 0.2620590169E-01 after 1380 steps, step: 0.19704E-01 mylbfgs> Energy and RMS force= -1046.107447 0.3092765502E-01 after 1381 steps, step: 0.26000E-01 mylbfgs> Energy and RMS force= -1046.109432 0.4942529412E-01 after 1382 steps, step: 0.27142E-01 mylbfgs> Energy and RMS force= -1046.112010 0.3523269686E-01 after 1383 steps, step: 0.25759E-01 mylbfgs> Energy and RMS force= -1046.114623 0.3624045065E-01 after 1384 steps, step: 0.39785E-01 mylbfgs> Energy and RMS force= -1046.116816 0.4912908413E-01 after 1385 steps, step: 0.33642E-01 mylbfgs> Energy and RMS force= -1046.118926 0.3617222433E-01 after 1386 steps, step: 0.12363E-01 mylbfgs> Energy and RMS force= -1046.121812 0.3309749100E-01 after 1387 steps, step: 0.28546E-01 mylbfgs> Energy and RMS force= -1046.123750 0.5011794881E-01 after 1388 steps, step: 0.26731E-01 mylbfgs> Energy and RMS force= -1046.125978 0.3632319045E-01 after 1389 steps, step: 0.31104E-01 mylbfgs> Energy and RMS force= -1046.128799 0.3499132212E-01 after 1390 steps, step: 0.41132E-01 mylbfgs> Energy and RMS force= -1046.131035 0.5113822275E-01 after 1391 steps, step: 0.44670E-01 mylbfgs> Energy and RMS force= -1046.133471 0.3924079189E-01 after 1392 steps, step: 0.28135E-01 mylbfgs> Energy and RMS force= -1046.136300 0.3592117089E-01 after 1393 steps, step: 0.26230E-01 mylbfgs> Energy and RMS force= -1046.138975 0.5442112571E-01 after 1394 steps, step: 0.40138E-01 mylbfgs> Energy and RMS force= -1046.141584 0.4176872996E-01 after 1395 steps, step: 0.30766E-01 mylbfgs> Energy and RMS force= -1046.143839 0.3528180263E-01 after 1396 steps, step: 0.23022E-01 mylbfgs> Energy and RMS force= -1046.146313 0.4266133382E-01 after 1397 steps, step: 0.38709E-01 mylbfgs> Energy and RMS force= -1046.148472 0.4305617648E-01 after 1398 steps, step: 0.28836E-01 mylbfgs> Energy and RMS force= -1046.150643 0.3539824700E-01 after 1399 steps, step: 0.18803E-01 mylbfgs> Energy and RMS force= -1046.153389 0.4411469810E-01 after 1400 steps, step: 0.32497E-01 mylbfgs> Energy and RMS force= -1046.155178 0.4702479507E-01 after 1401 steps, step: 0.26731E-01 mylbfgs> Energy and RMS force= -1046.156806 0.3320319440E-01 after 1402 steps, step: 0.73315E-02 mylbfgs> Energy and RMS force= -1046.159250 0.3135605118E-01 after 1403 steps, step: 0.27573E-01 mylbfgs> Energy and RMS force= -1046.160671 0.4003445420E-01 after 1404 steps, step: 0.23077E-01 mylbfgs> Energy and RMS force= -1046.162569 0.3232698303E-01 after 1405 steps, step: 0.27801E-01 mylbfgs> Energy and RMS force= -1046.164686 0.5084963549E-01 after 1406 steps, step: 0.46492E-01 mylbfgs> Energy and RMS force= -1046.166448 0.3419864320E-01 after 1407 steps, step: 0.19922E-01 mylbfgs> Energy and RMS force= -1046.167632 0.2818726482E-01 after 1408 steps, step: 0.57024E-02 mylbfgs> Energy and RMS force= -1046.169804 0.3168341904E-01 after 1409 steps, step: 0.21454E-01 mylbfgs> Energy and RMS force= -1046.170818 0.6085816278E-01 after 1410 steps, step: 0.28086E-01 mylbfgs> Energy and RMS force= -1046.172393 0.3207413402E-01 after 1411 steps, step: 0.12572E-01 mylbfgs> Energy and RMS force= -1046.174064 0.2503426632E-01 after 1412 steps, step: 0.22330E-01 mylbfgs> Energy and RMS force= -1046.175262 0.2907646149E-01 after 1413 steps, step: 0.24694E-01 mylbfgs> Energy and RMS force= -1046.177440 0.4329609017E-01 after 1414 steps, step: 0.35286E-01 mylbfgs> Energy and RMS force= -1046.179043 0.4962118871E-01 after 1415 steps, step: 0.55048E-01 mylbfgs> Energy and RMS force= -1046.180623 0.2505571141E-01 after 1416 steps, step: 0.75195E-02 mylbfgs> Energy and RMS force= -1046.181792 0.2572684041E-01 after 1417 steps, step: 0.12424E-01 mylbfgs> Energy and RMS force= -1046.183172 0.3116354586E-01 after 1418 steps, step: 0.19563E-01 mylbfgs> Energy and RMS force= -1046.184543 0.7216482905E-01 after 1419 steps, step: 0.49505E-01 mylbfgs> Energy and RMS force= -1046.186947 0.2790066895E-01 after 1420 steps, step: 0.18352E-01 mylbfgs> Energy and RMS force= -1046.188006 0.2425631757E-01 after 1421 steps, step: 0.18140E-01 mylbfgs> Energy and RMS force= -1046.189477 0.2915214403E-01 after 1422 steps, step: 0.19857E-01 mylbfgs> Energy and RMS force= -1046.191371 0.4458551751E-01 after 1423 steps, step: 0.34005E-01 mylbfgs> Energy and RMS force= -1046.193293 0.3226706359E-01 after 1424 steps, step: 0.28589E-01 mylbfgs> Energy and RMS force= -1046.194815 0.2718409332E-01 after 1425 steps, step: 0.14368E-01 mylbfgs> Energy and RMS force= -1046.196491 0.3397075803E-01 after 1426 steps, step: 0.15346E-01 mylbfgs> Energy and RMS force= -1046.198034 0.4501540597E-01 after 1427 steps, step: 0.24757E-01 mylbfgs> Energy and RMS force= -1046.199941 0.3181183372E-01 after 1428 steps, step: 0.23543E-01 mylbfgs> Energy and RMS force= -1046.202183 0.3356954386E-01 after 1429 steps, step: 0.42215E-01 mylbfgs> Energy and RMS force= -1046.203700 0.4365150931E-01 after 1430 steps, step: 0.27853E-01 mylbfgs> Energy and RMS force= -1046.205379 0.3380733238E-01 after 1431 steps, step: 0.15074E-01 mylbfgs> Energy and RMS force= -1046.207823 0.3790739776E-01 after 1432 steps, step: 0.26699E-01 mylbfgs> Energy and RMS force= -1046.209326 0.4200091883E-01 after 1433 steps, step: 0.19561E-01 mylbfgs> Energy and RMS force= -1046.210771 0.3395649243E-01 after 1434 steps, step: 0.10824E-01 mylbfgs> Energy and RMS force= -1046.213403 0.3613302429E-01 after 1435 steps, step: 0.38611E-01 mylbfgs> Energy and RMS force= -1046.214564 0.4959245593E-01 after 1436 steps, step: 0.35211E-01 mylbfgs> Energy and RMS force= -1046.215787 0.3155086619E-01 after 1437 steps, step: 0.95668E-02 mylbfgs> Energy and RMS force= -1046.217676 0.2416138649E-01 after 1438 steps, step: 0.24480E-01 mylbfgs> Energy and RMS force= -1046.218832 0.2729695386E-01 after 1439 steps, step: 0.20607E-01 mylbfgs> Energy and RMS force= -1046.220556 0.5719534828E-01 after 1440 steps, step: 0.48752E-01 mylbfgs> Energy and RMS force= -1046.222622 0.3015705208E-01 after 1441 steps, step: 0.23341E-01 mylbfgs> Energy and RMS force= -1046.223886 0.2497206870E-01 after 1442 steps, step: 0.94471E-02 mylbfgs> Energy and RMS force= -1046.225511 0.3137316158E-01 after 1443 steps, step: 0.20847E-01 mylbfgs> Energy and RMS force= -1046.226573 0.5456187538E-01 after 1444 steps, step: 0.31784E-01 mylbfgs> Energy and RMS force= -1046.228016 0.2663597385E-01 after 1445 steps, step: 0.12172E-01 mylbfgs> Energy and RMS force= -1046.229215 0.2197525643E-01 after 1446 steps, step: 0.17562E-01 mylbfgs> Energy and RMS force= -1046.230140 0.2518542172E-01 after 1447 steps, step: 0.15002E-01 mylbfgs> Energy and RMS force= -1046.231579 0.5108413857E-01 after 1448 steps, step: 0.38848E-01 mylbfgs> Energy and RMS force= -1046.233221 0.2711152361E-01 after 1449 steps, step: 0.26108E-01 mylbfgs> Energy and RMS force= -1046.234229 0.2222372049E-01 after 1450 steps, step: 0.87947E-02 mylbfgs> Energy and RMS force= -1046.235644 0.3054176173E-01 after 1451 steps, step: 0.23625E-01 mylbfgs> Energy and RMS force= -1046.236625 0.4537762708E-01 after 1452 steps, step: 0.22611E-01 mylbfgs> Energy and RMS force= -1046.237767 0.2562618967E-01 after 1453 steps, step: 0.10189E-01 mylbfgs> Energy and RMS force= -1046.238952 0.2257456627E-01 after 1454 steps, step: 0.34449E-01 mylbfgs> Energy and RMS force= -1046.239696 0.2396261021E-01 after 1455 steps, step: 0.15305E-01 mylbfgs> Energy and RMS force= -1046.240812 0.3743734733E-01 after 1456 steps, step: 0.35529E-01 mylbfgs> Energy and RMS force= -1046.241779 0.2553029881E-01 after 1457 steps, step: 0.18589E-01 mylbfgs> Energy and RMS force= -1046.242368 0.1939497025E-01 after 1458 steps, step: 0.98831E-02 mylbfgs> Energy and RMS force= -1046.243237 0.1997190355E-01 after 1459 steps, step: 0.12095E-01 mylbfgs> Energy and RMS force= -1046.244117 0.3699294503E-01 after 1460 steps, step: 0.22976E-01 mylbfgs> Energy and RMS force= -1046.245136 0.2303257393E-01 after 1461 steps, step: 0.22820E-01 mylbfgs> Energy and RMS force= -1046.246057 0.1941428016E-01 after 1462 steps, step: 0.21439E-01 mylbfgs> Energy and RMS force= -1046.246931 0.2588690250E-01 after 1463 steps, step: 0.21939E-01 mylbfgs> Energy and RMS force= -1046.247842 0.2847818320E-01 after 1464 steps, step: 0.18594E-01 mylbfgs> Energy and RMS force= -1046.248684 0.2018431220E-01 after 1465 steps, step: 0.10957E-01 mylbfgs> Energy and RMS force= -1046.249505 0.2017998843E-01 after 1466 steps, step: 0.10690E-01 mylbfgs> Energy and RMS force= -1046.250130 0.2415314104E-01 after 1467 steps, step: 0.11983E-01 mylbfgs> Energy and RMS force= -1046.250887 0.2031849445E-01 after 1468 steps, step: 0.19203E-01 mylbfgs> Energy and RMS force= -1046.251662 0.2646859730E-01 after 1469 steps, step: 0.29443E-01 mylbfgs> Energy and RMS force= -1046.252315 0.2059876262E-01 after 1470 steps, step: 0.15158E-01 mylbfgs> Energy and RMS force= -1046.252910 0.1964882769E-01 after 1471 steps, step: 0.10366E-01 mylbfgs> Energy and RMS force= -1046.253832 0.2929134718E-01 after 1472 steps, step: 0.19310E-01 mylbfgs> Energy and RMS force= -1046.254496 0.2999467887E-01 after 1473 steps, step: 0.17594E-01 mylbfgs> Energy and RMS force= -1046.255070 0.1861070554E-01 after 1474 steps, step: 0.47406E-02 mylbfgs> Energy and RMS force= -1046.255824 0.1775555362E-01 after 1475 steps, step: 0.10401E-01 mylbfgs> Energy and RMS force= -1046.256462 0.2222666324E-01 after 1476 steps, step: 0.13336E-01 mylbfgs> Energy and RMS force= -1046.257357 0.3292830990E-01 after 1477 steps, step: 0.31715E-01 mylbfgs> Energy and RMS force= -1046.258165 0.2118567510E-01 after 1478 steps, step: 0.12328E-01 mylbfgs> Energy and RMS force= -1046.258716 0.1845522537E-01 after 1479 steps, step: 0.56955E-02 mylbfgs> Energy and RMS force= -1046.259506 0.2177468862E-01 after 1480 steps, step: 0.12778E-01 mylbfgs> Energy and RMS force= -1046.260073 0.3528071031E-01 after 1481 steps, step: 0.19146E-01 mylbfgs> Energy and RMS force= -1046.260727 0.1839282053E-01 after 1482 steps, step: 0.85996E-02 mylbfgs> Energy and RMS force= -1046.261273 0.1464380302E-01 after 1483 steps, step: 0.11565E-01 mylbfgs> Energy and RMS force= -1046.261664 0.1678717183E-01 after 1484 steps, step: 0.96321E-02 mylbfgs> Energy and RMS force= -1046.262195 0.3481394925E-01 after 1485 steps, step: 0.20502E-01 mylbfgs> Energy and RMS force= -1046.262833 0.1629093357E-01 after 1486 steps, step: 0.88300E-02 mylbfgs> Energy and RMS force= -1046.263172 0.1382114457E-01 after 1487 steps, step: 0.37755E-02 mylbfgs> Energy and RMS force= -1046.263647 0.1598192009E-01 after 1488 steps, step: 0.64558E-02 mylbfgs> Energy and RMS force= -1046.264127 0.2712720085E-01 after 1489 steps, step: 0.16547E-01 mylbfgs> Energy and RMS force= -1046.264689 0.1675951178E-01 after 1490 steps, step: 0.93965E-02 mylbfgs> Energy and RMS force= -1046.265197 0.1402214619E-01 after 1491 steps, step: 0.12654E-01 mylbfgs> Energy and RMS force= -1046.265683 0.1933109786E-01 after 1492 steps, step: 0.14677E-01 mylbfgs> Energy and RMS force= -1046.266225 0.2116404070E-01 after 1493 steps, step: 0.15541E-01 mylbfgs> Energy and RMS force= -1046.266762 0.1689774472E-01 after 1494 steps, step: 0.11536E-01 mylbfgs> Energy and RMS force= -1046.267327 0.1720536322E-01 after 1495 steps, step: 0.11229E-01 mylbfgs> Energy and RMS force= -1046.267791 0.2017907399E-01 after 1496 steps, step: 0.97371E-02 mylbfgs> Energy and RMS force= -1046.268389 0.1860912165E-01 after 1497 steps, step: 0.11832E-01 mylbfgs> Energy and RMS force= -1046.269102 0.2646917427E-01 after 1498 steps, step: 0.25482E-01 mylbfgs> Energy and RMS force= -1046.269700 0.2008589108E-01 after 1499 steps, step: 0.15213E-01 mylbfgs> Energy and RMS force= -1046.270180 0.1771427238E-01 after 1500 steps, step: 0.83660E-02 mylbfgs> Energy and RMS force= -1046.270916 0.2110120894E-01 after 1501 steps, step: 0.17747E-01 mylbfgs> Energy and RMS force= -1046.271355 0.3174318156E-01 after 1502 steps, step: 0.19362E-01 mylbfgs> Energy and RMS force= -1046.271867 0.1742457484E-01 after 1503 steps, step: 0.37756E-02 mylbfgs> Energy and RMS force= -1046.272376 0.1521653893E-01 after 1504 steps, step: 0.80496E-02 mylbfgs> Energy and RMS force= -1046.272794 0.1746677293E-01 after 1505 steps, step: 0.10233E-01 mylbfgs> Energy and RMS force= -1046.273163 0.4329264959E-01 after 1506 steps, step: 0.27230E-01 mylbfgs> Energy and RMS force= -1046.273894 0.1639836796E-01 after 1507 steps, step: 0.10534E-01 mylbfgs> Energy and RMS force= -1046.274205 0.1363719391E-01 after 1508 steps, step: 0.41391E-02 mylbfgs> Energy and RMS force= -1046.274669 0.1669348941E-01 after 1509 steps, step: 0.11333E-01 mylbfgs> Energy and RMS force= -1046.275182 0.2546185976E-01 after 1510 steps, step: 0.15878E-01 mylbfgs> Energy and RMS force= -1046.275780 0.1704361736E-01 after 1511 steps, step: 0.20106E-01 mylbfgs> Energy and RMS force= -1046.276260 0.1482982649E-01 after 1512 steps, step: 0.11040E-01 mylbfgs> Energy and RMS force= -1046.276781 0.2132852182E-01 after 1513 steps, step: 0.15445E-01 mylbfgs> Energy and RMS force= -1046.277224 0.2001206045E-01 after 1514 steps, step: 0.86292E-02 mylbfgs> Energy and RMS force= -1046.277757 0.1735451278E-01 after 1515 steps, step: 0.11065E-01 mylbfgs> Energy and RMS force= -1046.278396 0.2353951574E-01 after 1516 steps, step: 0.19283E-01 mylbfgs> Energy and RMS force= -1046.278884 0.2233130755E-01 after 1517 steps, step: 0.15840E-01 mylbfgs> Energy and RMS force= -1046.279321 0.1690736897E-01 after 1518 steps, step: 0.58534E-02 mylbfgs> Energy and RMS force= -1046.280040 0.1639451103E-01 after 1519 steps, step: 0.14991E-01 mylbfgs> Energy and RMS force= -1046.280381 0.2647479236E-01 after 1520 steps, step: 0.13110E-01 mylbfgs> Energy and RMS force= -1046.280800 0.1763792825E-01 after 1521 steps, step: 0.73387E-02 mylbfgs> Energy and RMS force= -1046.281427 0.1387514658E-01 after 1522 steps, step: 0.17116E-01 mylbfgs> Energy and RMS force= -1046.281743 0.1714735413E-01 after 1523 steps, step: 0.97893E-02 mylbfgs> Energy and RMS force= -1046.282199 0.1445381115E-01 after 1524 steps, step: 0.15517E-01 mylbfgs> Energy and RMS force= -1046.282578 0.2016141063E-01 after 1525 steps, step: 0.13532E-01 mylbfgs> Energy and RMS force= -1046.282945 0.1323245098E-01 after 1526 steps, step: 0.77428E-02 mylbfgs> Energy and RMS force= -1046.283218 0.1226327768E-01 after 1527 steps, step: 0.54970E-02 mylbfgs> Energy and RMS force= -1046.283533 0.1581217916E-01 after 1528 steps, step: 0.87330E-02 mylbfgs> Energy and RMS force= -1046.283869 0.1624607571E-01 after 1529 steps, step: 0.13026E-01 mylbfgs> Energy and RMS force= -1046.284220 0.1393725279E-01 after 1530 steps, step: 0.12185E-01 mylbfgs> Energy and RMS force= -1046.284664 0.1757147853E-01 after 1531 steps, step: 0.18847E-01 mylbfgs> Energy and RMS force= -1046.285025 0.1920359761E-01 after 1532 steps, step: 0.12839E-01 mylbfgs> Energy and RMS force= -1046.285386 0.1533260463E-01 after 1533 steps, step: 0.59531E-02 mylbfgs> Energy and RMS force= -1046.285946 0.1872716253E-01 after 1534 steps, step: 0.13781E-01 mylbfgs> Energy and RMS force= -1046.286285 0.2482091510E-01 after 1535 steps, step: 0.15012E-01 mylbfgs> Energy and RMS force= -1046.286654 0.1706187305E-01 after 1536 steps, step: 0.56525E-02 mylbfgs> Energy and RMS force= -1046.287350 0.1535353945E-01 after 1537 steps, step: 0.21643E-01 mylbfgs> Energy and RMS force= -1046.287750 0.1821512943E-01 after 1538 steps, step: 0.12921E-01 mylbfgs> Energy and RMS force= -1046.288468 0.1985187258E-01 after 1539 steps, step: 0.29564E-01 mylbfgs> Energy and RMS force= -1046.288906 0.2574565253E-01 after 1540 steps, step: 0.16164E-01 mylbfgs> Energy and RMS force= -1046.289321 0.1566447487E-01 after 1541 steps, step: 0.35663E-02 mylbfgs> Energy and RMS force= -1046.289758 0.1311430863E-01 after 1542 steps, step: 0.58073E-02 mylbfgs> Energy and RMS force= -1046.290102 0.1568100526E-01 after 1543 steps, step: 0.12544E-01 mylbfgs> Energy and RMS force= -1046.290484 0.2277481579E-01 after 1544 steps, step: 0.25163E-01 mylbfgs> Energy and RMS force= -1046.290849 0.1375190011E-01 after 1545 steps, step: 0.88871E-02 mylbfgs> Energy and RMS force= -1046.291125 0.1339112123E-01 after 1546 steps, step: 0.62812E-02 mylbfgs> Energy and RMS force= -1046.291491 0.1576843525E-01 after 1547 steps, step: 0.87776E-02 mylbfgs> Energy and RMS force= -1046.291748 0.3097157858E-01 after 1548 steps, step: 0.16505E-01 mylbfgs> Energy and RMS force= -1046.292166 0.1382078296E-01 after 1549 steps, step: 0.40795E-02 mylbfgs> Energy and RMS force= -1046.292432 0.1160090629E-01 after 1550 steps, step: 0.54884E-02 mylbfgs> Energy and RMS force= -1046.292695 0.1375546120E-01 after 1551 steps, step: 0.10127E-01 mylbfgs> Energy and RMS force= -1046.293021 0.2361827058E-01 after 1552 steps, step: 0.17066E-01 mylbfgs> Energy and RMS force= -1046.293370 0.1231604253E-01 after 1553 steps, step: 0.15957E-01 mylbfgs> Energy and RMS force= -1046.293578 0.9809473843E-02 after 1554 steps, step: 0.44654E-02 mylbfgs> Energy and RMS force= -1046.293849 0.1404817633E-01 after 1555 steps, step: 0.69582E-02 mylbfgs> Energy and RMS force= -1046.294059 0.1952214271E-01 after 1556 steps, step: 0.93335E-02 mylbfgs> Energy and RMS force= -1046.294305 0.1315211042E-01 after 1557 steps, step: 0.48074E-02 mylbfgs> Energy and RMS force= -1046.294685 0.1191966319E-01 after 1558 steps, step: 0.12836E-01 mylbfgs> Energy and RMS force= -1046.294875 0.1554830811E-01 after 1559 steps, step: 0.91351E-02 mylbfgs> Energy and RMS force= -1046.295170 0.1375634731E-01 after 1560 steps, step: 0.12406E-01 mylbfgs> Energy and RMS force= -1046.295447 0.2819930732E-01 after 1561 steps, step: 0.22749E-01 mylbfgs> Energy and RMS force= -1046.295827 0.1116979188E-01 after 1562 steps, step: 0.53309E-02 mylbfgs> Energy and RMS force= -1046.295998 0.1023042305E-01 after 1563 steps, step: 0.22253E-02 mylbfgs> Energy and RMS force= -1046.296283 0.1208470480E-01 after 1564 steps, step: 0.64753E-02 mylbfgs> Energy and RMS force= -1046.296299 0.3413487866E-01 after 1565 steps, step: 0.16978E-01 mylbfgs> Energy and RMS force= -1046.296670 0.1181761372E-01 after 1566 steps, step: 0.26705E-02 mylbfgs> Energy and RMS force= -1046.296815 0.8137959078E-02 after 1567 steps, step: 0.60303E-02 mylbfgs> Energy and RMS force= -1046.297013 0.1077165975E-01 after 1568 steps, step: 0.12801E-01 mylbfgs> Energy and RMS force= -1046.297251 0.1179804217E-01 after 1569 steps, step: 0.12378E-01 mylbfgs> Energy and RMS force= -1046.297179 0.3658971619E-01 after 1570 steps, step: 0.27679E-01 mylbfgs> Energy and RMS force= -1046.297653 0.8560434646E-02 after 1571 steps, step: 0.64780E-02 mylbfgs> Energy and RMS force= -1046.297743 0.7193026980E-02 after 1572 steps, step: 0.30619E-02 mylbfgs> Energy and RMS force= -1046.297925 0.9416006913E-02 after 1573 steps, step: 0.40089E-02 mylbfgs> Energy and RMS force= -1046.298075 0.1813269178E-01 after 1574 steps, step: 0.88374E-02 mylbfgs> Energy and RMS force= -1046.298273 0.9576054228E-02 after 1575 steps, step: 0.91073E-02 mylbfgs> Energy and RMS force= -1046.298435 0.7700075506E-02 after 1576 steps, step: 0.10854E-01 mylbfgs> Energy and RMS force= -1046.298586 0.1054930821E-01 after 1577 steps, step: 0.11389E-01 mylbfgs> Energy and RMS force= -1046.298741 0.1677462144E-01 after 1578 steps, step: 0.12851E-01 mylbfgs> Energy and RMS force= -1046.298927 0.9861425341E-02 after 1579 steps, step: 0.32912E-02 mylbfgs> Energy and RMS force= -1046.299137 0.9090262688E-02 after 1580 steps, step: 0.39832E-02 mylbfgs> Energy and RMS force= -1046.299295 0.1096459776E-01 after 1581 steps, step: 0.42894E-02 mylbfgs> Energy and RMS force= -1046.299490 0.2019795155E-01 after 1582 steps, step: 0.14308E-01 mylbfgs> Energy and RMS force= -1046.299726 0.1021420296E-01 after 1583 steps, step: 0.87726E-02 mylbfgs> Energy and RMS force= -1046.299881 0.8944099946E-02 after 1584 steps, step: 0.63365E-02 mylbfgs> Energy and RMS force= -1046.300055 0.1021678343E-01 after 1585 steps, step: 0.10492E-01 mylbfgs> Energy and RMS force= -1046.300210 0.1880307257E-01 after 1586 steps, step: 0.10819E-01 mylbfgs> Energy and RMS force= -1046.300409 0.9841894517E-02 after 1587 steps, step: 0.48515E-02 mylbfgs> Energy and RMS force= -1046.300574 0.8303901671E-02 after 1588 steps, step: 0.44051E-02 mylbfgs> Energy and RMS force= -1046.300724 0.1015264154E-01 after 1589 steps, step: 0.46530E-02 mylbfgs> Energy and RMS force= -1046.300863 0.1947140474E-01 after 1590 steps, step: 0.11467E-01 mylbfgs> Energy and RMS force= -1046.301054 0.9067978777E-02 after 1591 steps, step: 0.54835E-02 mylbfgs> Energy and RMS force= -1046.301179 0.7679577597E-02 after 1592 steps, step: 0.54894E-02 mylbfgs> Energy and RMS force= -1046.301304 0.9111655633E-02 after 1593 steps, step: 0.73686E-02 mylbfgs> Energy and RMS force= -1046.301437 0.1694466758E-01 after 1594 steps, step: 0.10997E-01 mylbfgs> Energy and RMS force= -1046.301596 0.8626394559E-02 after 1595 steps, step: 0.61028E-02 mylbfgs> Energy and RMS force= -1046.301699 0.7053162210E-02 after 1596 steps, step: 0.30055E-02 mylbfgs> Energy and RMS force= -1046.301811 0.9088743949E-02 after 1597 steps, step: 0.36126E-02 mylbfgs> Energy and RMS force= -1046.301919 0.1392795873E-01 after 1598 steps, step: 0.69250E-02 mylbfgs> Energy and RMS force= -1046.302047 0.8769884265E-02 after 1599 steps, step: 0.44743E-02 mylbfgs> Energy and RMS force= -1046.302194 0.7759248778E-02 after 1600 steps, step: 0.77183E-02 mylbfgs> Energy and RMS force= -1046.302303 0.9674092749E-02 after 1601 steps, step: 0.59826E-02 mylbfgs> Energy and RMS force= -1046.302468 0.1224311585E-01 after 1602 steps, step: 0.11135E-01 mylbfgs> Energy and RMS force= -1046.302614 0.1144936027E-01 after 1603 steps, step: 0.65317E-02 mylbfgs> Energy and RMS force= -1046.302747 0.8562061701E-02 after 1604 steps, step: 0.30292E-02 mylbfgs> Energy and RMS force= -1046.302901 0.9395792120E-02 after 1605 steps, step: 0.46458E-02 mylbfgs> Energy and RMS force= -1046.303051 0.1401461158E-01 after 1606 steps, step: 0.80886E-02 mylbfgs> Energy and RMS force= -1046.303235 0.1013121397E-01 after 1607 steps, step: 0.82069E-02 mylbfgs> Energy and RMS force= -1046.303433 0.9896819399E-02 after 1608 steps, step: 0.12875E-01 mylbfgs> Energy and RMS force= -1046.303551 0.1301507993E-01 after 1609 steps, step: 0.93213E-02 mylbfgs> Energy and RMS force= -1046.303666 0.8893438863E-02 after 1610 steps, step: 0.19692E-02 mylbfgs> Energy and RMS force= -1046.303847 0.8044260403E-02 after 1611 steps, step: 0.48096E-02 mylbfgs> Energy and RMS force= -1046.303966 0.1016600838E-01 after 1612 steps, step: 0.53490E-02 mylbfgs> Energy and RMS force= -1046.304137 0.9680212208E-02 after 1613 steps, step: 0.10813E-01 mylbfgs> Energy and RMS force= -1046.304276 0.1021686283E-01 after 1614 steps, step: 0.91598E-02 mylbfgs> Energy and RMS force= -1046.304412 0.8068087556E-02 after 1615 steps, step: 0.68988E-02 mylbfgs> Energy and RMS force= -1046.304541 0.8556098464E-02 after 1616 steps, step: 0.52541E-02 mylbfgs> Energy and RMS force= -1046.304674 0.1105552331E-01 after 1617 steps, step: 0.66097E-02 mylbfgs> Energy and RMS force= -1046.304809 0.8282146188E-02 after 1618 steps, step: 0.56823E-02 mylbfgs> Energy and RMS force= -1046.304932 0.8055069697E-02 after 1619 steps, step: 0.54088E-02 mylbfgs> Energy and RMS force= -1046.305051 0.1095020757E-01 after 1620 steps, step: 0.71755E-02 mylbfgs> Energy and RMS force= -1046.305174 0.8483288842E-02 after 1621 steps, step: 0.65387E-02 mylbfgs> Energy and RMS force= -1046.305297 0.7482929774E-02 after 1622 steps, step: 0.61649E-02 mylbfgs> Energy and RMS force= -1046.305420 0.1029820455E-01 after 1623 steps, step: 0.77316E-02 mylbfgs> Energy and RMS force= -1046.305544 0.9505643661E-02 after 1624 steps, step: 0.76362E-02 mylbfgs> Energy and RMS force= -1046.305670 0.8138474795E-02 after 1625 steps, step: 0.51224E-02 mylbfgs> Energy and RMS force= -1046.305793 0.1027792595E-01 after 1626 steps, step: 0.73187E-02 mylbfgs> Energy and RMS force= -1046.305887 0.8248276040E-02 after 1627 steps, step: 0.45522E-02 mylbfgs> Energy and RMS force= -1046.305973 0.7630215720E-02 after 1628 steps, step: 0.31129E-02 mylbfgs> Energy and RMS force= -1046.306114 0.9556100527E-02 after 1629 steps, step: 0.90212E-02 mylbfgs> Energy and RMS force= -1046.306179 0.1432010560E-01 after 1630 steps, step: 0.10253E-01 mylbfgs> Energy and RMS force= -1046.306274 0.7065467886E-02 after 1631 steps, step: 0.12277E-02 mylbfgs> Energy and RMS force= -1046.306364 0.6213880599E-02 after 1632 steps, step: 0.41680E-02 mylbfgs> Energy and RMS force= -1046.306449 0.7704206857E-02 after 1633 steps, step: 0.52457E-02 mylbfgs> Energy and RMS force= -1046.306610 0.9386719537E-02 after 1634 steps, step: 0.11448E-01 mylbfgs> Energy and RMS force= -1046.306564 0.2623586182E-01 after 1635 steps, step: 0.21937E-01 mylbfgs> Energy and RMS force= -1046.306837 0.6456228416E-02 after 1636 steps, step: 0.49920E-02 mylbfgs> Energy and RMS force= -1046.306893 0.5554804159E-02 after 1637 steps, step: 0.12472E-02 mylbfgs> Energy and RMS force= -1046.307002 0.7416720131E-02 after 1638 steps, step: 0.48424E-02 mylbfgs> Energy and RMS force= -1046.307101 0.1390652486E-01 after 1639 steps, step: 0.76597E-02 mylbfgs> Energy and RMS force= -1046.307230 0.7722177365E-02 after 1640 steps, step: 0.80026E-02 mylbfgs> Energy and RMS force= -1046.307334 0.6199784737E-02 after 1641 steps, step: 0.68210E-02 mylbfgs> Energy and RMS force= -1046.307426 0.8750861052E-02 after 1642 steps, step: 0.68798E-02 mylbfgs> Energy and RMS force= -1046.307519 0.1037717501E-01 after 1643 steps, step: 0.74705E-02 mylbfgs> Energy and RMS force= -1046.307619 0.7533286313E-02 after 1644 steps, step: 0.32765E-02 mylbfgs> Energy and RMS force= -1046.307752 0.8250636780E-02 after 1645 steps, step: 0.57216E-02 mylbfgs> Energy and RMS force= -1046.307837 0.1003909654E-01 after 1646 steps, step: 0.46045E-02 mylbfgs> Energy and RMS force= -1046.307939 0.8742486369E-02 after 1647 steps, step: 0.46726E-02 mylbfgs> Energy and RMS force= -1046.308094 0.1644547698E-01 after 1648 steps, step: 0.15442E-01 mylbfgs> Energy and RMS force= -1046.308238 0.9235545173E-02 after 1649 steps, step: 0.71225E-02 mylbfgs> Energy and RMS force= -1046.308315 0.7497100798E-02 after 1650 steps, step: 0.18229E-02 mylbfgs> Energy and RMS force= -1046.308499 0.8298406435E-02 after 1651 steps, step: 0.75849E-02 mylbfgs> Energy and RMS force= -1046.308533 0.2088399024E-01 after 1652 steps, step: 0.15182E-01 mylbfgs> Energy and RMS force= -1046.308678 0.8221921345E-02 after 1653 steps, step: 0.23761E-02 mylbfgs> Energy and RMS force= -1046.308755 0.5597337151E-02 after 1654 steps, step: 0.37683E-02 mylbfgs> Energy and RMS force= -1046.308842 0.7200753099E-02 after 1655 steps, step: 0.74517E-02 mylbfgs> Energy and RMS force= -1046.308969 0.7896267661E-02 after 1656 steps, step: 0.89321E-02 mylbfgs> Energy and RMS force= -1046.309022 0.2334242184E-01 after 1657 steps, step: 0.20900E-01 mylbfgs> Energy and RMS force= -1046.309237 0.7021818294E-02 after 1658 steps, step: 0.21092E-02 mylbfgs> Energy and RMS force= -1046.309312 0.5782505328E-02 after 1659 steps, step: 0.17829E-02 mylbfgs> Energy and RMS force= -1046.309426 0.7586917412E-02 after 1660 steps, step: 0.45680E-02 mylbfgs> Energy and RMS force= -1046.309510 0.1662616957E-01 after 1661 steps, step: 0.87402E-02 mylbfgs> Energy and RMS force= -1046.309649 0.8517013584E-02 after 1662 steps, step: 0.70061E-02 mylbfgs> Energy and RMS force= -1046.309780 0.6447697059E-02 after 1663 steps, step: 0.10565E-01 mylbfgs> Energy and RMS force= -1046.309887 0.8025242931E-02 after 1664 steps, step: 0.90425E-02 mylbfgs> Energy and RMS force= -1046.310030 0.1534970028E-01 after 1665 steps, step: 0.14595E-01 mylbfgs> Energy and RMS force= -1046.310209 0.8679093921E-02 after 1666 steps, step: 0.10362E-01 mylbfgs> Energy and RMS force= -1046.310343 0.6936195376E-02 after 1667 steps, step: 0.37572E-02 mylbfgs> Energy and RMS force= -1046.310478 0.1128094009E-01 after 1668 steps, step: 0.64133E-02 mylbfgs> Energy and RMS force= -1046.310589 0.1040854092E-01 after 1669 steps, step: 0.67368E-02 mylbfgs> Energy and RMS force= -1046.310691 0.8060502176E-02 after 1670 steps, step: 0.63318E-02 mylbfgs> Energy and RMS force= -1046.310850 0.9971002673E-02 after 1671 steps, step: 0.19140E-01 mylbfgs> Energy and RMS force= -1046.310924 0.1040184405E-01 after 1672 steps, step: 0.83436E-02 mylbfgs> Energy and RMS force= -1046.310989 0.7698443240E-02 after 1673 steps, step: 0.17440E-02 mylbfgs> Energy and RMS force= -1046.311141 0.6864076145E-02 after 1674 steps, step: 0.68580E-02 mylbfgs> Energy and RMS force= -1046.311212 0.8118091986E-02 after 1675 steps, step: 0.47925E-02 mylbfgs> Energy and RMS force= -1046.311331 0.7137773429E-02 after 1676 steps, step: 0.87557E-02 mylbfgs> Energy and RMS force= -1046.311390 0.1677745260E-01 after 1677 steps, step: 0.12611E-01 mylbfgs> Energy and RMS force= -1046.311514 0.6892390677E-02 after 1678 steps, step: 0.36763E-02 mylbfgs> Energy and RMS force= -1046.311581 0.5734263728E-02 after 1679 steps, step: 0.27791E-02 mylbfgs> Energy and RMS force= -1046.311662 0.6795654823E-02 after 1680 steps, step: 0.55657E-02 mylbfgs> Energy and RMS force= -1046.311765 0.1068178941E-01 after 1681 steps, step: 0.86251E-02 mylbfgs> Energy and RMS force= -1046.311882 0.7134156737E-02 after 1682 steps, step: 0.10547E-01 mylbfgs> Energy and RMS force= -1046.311971 0.5767564436E-02 after 1683 steps, step: 0.54029E-02 mylbfgs> Energy and RMS force= -1046.312076 0.8944488108E-02 after 1684 steps, step: 0.82668E-02 mylbfgs> Energy and RMS force= -1046.312150 0.9512371067E-02 after 1685 steps, step: 0.51081E-02 mylbfgs> Energy and RMS force= -1046.312226 0.7211181758E-02 after 1686 steps, step: 0.38395E-02 mylbfgs> Energy and RMS force= -1046.312355 0.7813825792E-02 after 1687 steps, step: 0.10229E-01 mylbfgs> Energy and RMS force= -1046.312419 0.9661215493E-02 after 1688 steps, step: 0.58938E-02 mylbfgs> Energy and RMS force= -1046.312492 0.7867656149E-02 after 1689 steps, step: 0.44758E-02 mylbfgs> Energy and RMS force= -1046.312645 0.8805627671E-02 after 1690 steps, step: 0.12253E-01 mylbfgs> Energy and RMS force= -1046.312711 0.1135625915E-01 after 1691 steps, step: 0.58670E-02 mylbfgs> Energy and RMS force= -1046.312781 0.7931738048E-02 after 1692 steps, step: 0.19196E-02 mylbfgs> Energy and RMS force= -1046.312928 0.6770780241E-02 after 1693 steps, step: 0.77794E-02 mylbfgs> Energy and RMS force= -1046.313004 0.7712759119E-02 after 1694 steps, step: 0.61735E-02 mylbfgs> Energy and RMS force= -1046.313132 0.1301077648E-01 after 1695 steps, step: 0.20337E-01 mylbfgs> Energy and RMS force= -1046.313259 0.7668452566E-02 after 1696 steps, step: 0.66581E-02 mylbfgs> Energy and RMS force= -1046.313333 0.6985491307E-02 after 1697 steps, step: 0.17064E-02 mylbfgs> Energy and RMS force= -1046.313450 0.8706561482E-02 after 1698 steps, step: 0.57295E-02 mylbfgs> Energy and RMS force= -1046.313529 0.1407156610E-01 after 1699 steps, step: 0.10660E-01 mylbfgs> Energy and RMS force= -1046.313629 0.7274414149E-02 after 1700 steps, step: 0.28623E-02 mylbfgs> Energy and RMS force= -1046.313734 0.6442661762E-02 after 1701 steps, step: 0.75761E-02 mylbfgs> Energy and RMS force= -1046.313809 0.7394209969E-02 after 1702 steps, step: 0.60958E-02 mylbfgs> Energy and RMS force= -1046.313972 0.1336262968E-01 after 1703 steps, step: 0.15821E-01 mylbfgs> Energy and RMS force= -1046.314103 0.1028170423E-01 after 1704 steps, step: 0.16113E-01 mylbfgs> Energy and RMS force= -1046.314197 0.6328583603E-02 after 1705 steps, step: 0.21934E-02 mylbfgs> Energy and RMS force= -1046.314301 0.7305407922E-02 after 1706 steps, step: 0.44536E-02 mylbfgs> Energy and RMS force= -1046.314389 0.1063226832E-01 after 1707 steps, step: 0.68184E-02 mylbfgs> Energy and RMS force= -1046.314523 0.8078976235E-02 after 1708 steps, step: 0.11050E-01 mylbfgs> Energy and RMS force= -1046.314650 0.1112561122E-01 after 1709 steps, step: 0.17803E-01 mylbfgs> Energy and RMS force= -1046.314760 0.8119923073E-02 after 1710 steps, step: 0.12444E-01 mylbfgs> Energy and RMS force= -1046.314839 0.7417736076E-02 after 1711 steps, step: 0.27251E-02 mylbfgs> Energy and RMS force= -1046.314987 0.1146287937E-01 after 1712 steps, step: 0.11467E-01 mylbfgs> Energy and RMS force= -1046.315086 0.1202684548E-01 after 1713 steps, step: 0.10788E-01 mylbfgs> Energy and RMS force= -1046.315169 0.7402106860E-02 after 1714 steps, step: 0.21762E-02 mylbfgs> Energy and RMS force= -1046.315278 0.5723948507E-02 after 1715 steps, step: 0.82359E-02 mylbfgs> Energy and RMS force= -1046.315358 0.7070529273E-02 after 1716 steps, step: 0.79221E-02 mylbfgs> Energy and RMS force= -1046.315457 0.1178006383E-01 after 1717 steps, step: 0.16173E-01 mylbfgs> Energy and RMS force= -1046.315555 0.6770842189E-02 after 1718 steps, step: 0.61737E-02 mylbfgs> Energy and RMS force= -1046.315617 0.5944535746E-02 after 1719 steps, step: 0.18402E-02 mylbfgs> Energy and RMS force= -1046.315707 0.7045936569E-02 after 1720 steps, step: 0.41905E-02 mylbfgs> Energy and RMS force= -1046.315775 0.1347573085E-01 after 1721 steps, step: 0.11305E-01 mylbfgs> Energy and RMS force= -1046.315870 0.6896265170E-02 after 1722 steps, step: 0.35230E-02 mylbfgs> Energy and RMS force= -1046.315958 0.5869994466E-02 after 1723 steps, step: 0.69256E-02 mylbfgs> Energy and RMS force= -1046.316032 0.6860541506E-02 after 1724 steps, step: 0.79917E-02 mylbfgs> Energy and RMS force= -1046.316153 0.1273867537E-01 after 1725 steps, step: 0.13594E-01 mylbfgs> Energy and RMS force= -1046.316276 0.7520035668E-02 after 1726 steps, step: 0.15054E-01 mylbfgs> Energy and RMS force= -1046.316351 0.5508134106E-02 after 1727 steps, step: 0.17485E-02 mylbfgs> Energy and RMS force= -1046.316451 0.7778579662E-02 after 1728 steps, step: 0.43345E-02 mylbfgs> Energy and RMS force= -1046.316520 0.1084201936E-01 after 1729 steps, step: 0.76238E-02 mylbfgs> Energy and RMS force= -1046.316598 0.7618573812E-02 after 1730 steps, step: 0.47480E-02 mylbfgs> Energy and RMS force= -1046.316737 0.6605456468E-02 after 1731 steps, step: 0.14464E-01 mylbfgs> Energy and RMS force= -1046.316795 0.8242931644E-02 after 1732 steps, step: 0.72649E-02 mylbfgs> Energy and RMS force= -1046.316876 0.7253289761E-02 after 1733 steps, step: 0.66945E-02 mylbfgs> Energy and RMS force= -1046.316950 0.1742897684E-01 after 1734 steps, step: 0.14866E-01 mylbfgs> Energy and RMS force= -1046.317080 0.5889674534E-02 after 1735 steps, step: 0.28086E-02 mylbfgs> Energy and RMS force= -1046.317123 0.5043055004E-02 after 1736 steps, step: 0.11152E-02 mylbfgs> Energy and RMS force= -1046.317231 0.6705809424E-02 after 1737 steps, step: 0.53632E-02 mylbfgs> Energy and RMS force= -1046.317248 0.1788722851E-01 after 1738 steps, step: 0.14800E-01 mylbfgs> Energy and RMS force= -1046.317363 0.6837578933E-02 after 1739 steps, step: 0.16313E-02 mylbfgs> Energy and RMS force= -1046.317424 0.4656258069E-02 after 1740 steps, step: 0.44772E-02 mylbfgs> Energy and RMS force= -1046.317504 0.6435854891E-02 after 1741 steps, step: 0.88102E-02 mylbfgs> Energy and RMS force= -1046.317605 0.6984297285E-02 after 1742 steps, step: 0.79828E-02 mylbfgs> Energy and RMS force= -1046.317512 0.2784193104E-01 after 1743 steps, step: 0.23969E-01 mylbfgs> Energy and RMS force= -1046.317776 0.5845080007E-02 after 1744 steps, step: 0.66814E-02 mylbfgs> Energy and RMS force= -1046.317817 0.4292224600E-02 after 1745 steps, step: 0.13557E-02 mylbfgs> Energy and RMS force= -1046.317903 0.5713545610E-02 after 1746 steps, step: 0.60072E-02 mylbfgs> Energy and RMS force= -1046.317995 0.7450528681E-02 after 1747 steps, step: 0.72917E-02 mylbfgs> Energy and RMS force= -1046.318093 0.1286633688E-01 after 1748 steps, step: 0.24858E-01 mylbfgs> Energy and RMS force= -1046.318216 0.6065849536E-02 after 1749 steps, step: 0.42056E-02 mylbfgs> Energy and RMS force= -1046.318286 0.6462063495E-02 after 1750 steps, step: 0.36103E-02 mylbfgs> Energy and RMS force= -1046.318386 0.7717080071E-02 after 1751 steps, step: 0.66652E-02 mylbfgs> Energy and RMS force= -1046.318406 0.2012379016E-01 after 1752 steps, step: 0.14810E-01 mylbfgs> Energy and RMS force= -1046.318567 0.6226306682E-02 after 1753 steps, step: 0.13628E-02 mylbfgs> Energy and RMS force= -1046.318622 0.4901522265E-02 after 1754 steps, step: 0.52275E-02 mylbfgs> Energy and RMS force= -1046.318695 0.6188399193E-02 after 1755 steps, step: 0.70362E-02 mylbfgs> Energy and RMS force= -1046.318800 0.7593420401E-02 after 1756 steps, step: 0.12656E-01 mylbfgs> Energy and RMS force= -1046.318839 0.1562129304E-01 after 1757 steps, step: 0.19980E-01 mylbfgs> Energy and RMS force= -1046.318961 0.5083352140E-02 after 1758 steps, step: 0.65941E-02 mylbfgs> Energy and RMS force= -1046.318998 0.4785158077E-02 after 1759 steps, step: 0.17528E-02 mylbfgs> Energy and RMS force= -1046.319068 0.6320104210E-02 after 1760 steps, step: 0.33434E-02 mylbfgs> Energy and RMS force= -1046.319132 0.1359801938E-01 after 1761 steps, step: 0.92744E-02 mylbfgs> Energy and RMS force= -1046.319228 0.6355445357E-02 after 1762 steps, step: 0.92152E-02 mylbfgs> Energy and RMS force= -1046.319296 0.5164454305E-02 after 1763 steps, step: 0.63846E-02 mylbfgs> Energy and RMS force= -1046.319359 0.6228282428E-02 after 1764 steps, step: 0.10557E-01 mylbfgs> Energy and RMS force= -1046.319451 0.1074118528E-01 after 1765 steps, step: 0.13590E-01 mylbfgs> Energy and RMS force= -1046.319551 0.6608131396E-02 after 1766 steps, step: 0.10265E-01 mylbfgs> Energy and RMS force= -1046.319620 0.5046642980E-02 after 1767 steps, step: 0.43642E-02 mylbfgs> Energy and RMS force= -1046.319707 0.7624146800E-02 after 1768 steps, step: 0.51438E-02 mylbfgs> Energy and RMS force= -1046.319769 0.9182595035E-02 after 1769 steps, step: 0.47159E-02 mylbfgs> Energy and RMS force= -1046.319835 0.6447003332E-02 after 1770 steps, step: 0.64547E-02 mylbfgs> Energy and RMS force= -1046.319942 0.6286857724E-02 after 1771 steps, step: 0.13407E-01 mylbfgs> Energy and RMS force= -1046.319987 0.7810815340E-02 after 1772 steps, step: 0.57517E-02 mylbfgs> Energy and RMS force= -1046.320043 0.6595392762E-02 after 1773 steps, step: 0.60281E-02 mylbfgs> Energy and RMS force= -1046.320141 0.1079232057E-01 after 1774 steps, step: 0.13533E-01 mylbfgs> Energy and RMS force= -1046.320201 0.7478383109E-02 after 1775 steps, step: 0.38480E-02 mylbfgs> Energy and RMS force= -1046.320235 0.4845563061E-02 after 1776 steps, step: 0.11340E-02 mylbfgs> Energy and RMS force= -1046.320300 0.3706648552E-02 after 1777 steps, step: 0.21496E-02 mylbfgs> Energy and RMS force= -1046.320347 0.5165321530E-02 after 1778 steps, step: 0.48461E-02 mylbfgs> Energy and RMS force= -1046.320373 0.1122079281E-01 after 1779 steps, step: 0.10848E-01 mylbfgs> Energy and RMS force= -1046.320436 0.4275002368E-02 after 1780 steps, step: 0.25788E-02 mylbfgs> Energy and RMS force= -1046.320466 0.3834615875E-02 after 1781 steps, step: 0.25827E-02 mylbfgs> Energy and RMS force= -1046.320508 0.4948878879E-02 after 1782 steps, step: 0.47061E-02 mylbfgs> Energy and RMS force= -1046.320559 0.8739685553E-02 after 1783 steps, step: 0.67665E-02 mylbfgs> Energy and RMS force= -1046.320623 0.5297786236E-02 after 1784 steps, step: 0.63880E-02 mylbfgs> Energy and RMS force= -1046.320677 0.4231079094E-02 after 1785 steps, step: 0.33376E-02 mylbfgs> Energy and RMS force= -1046.320735 0.7085443519E-02 after 1786 steps, step: 0.49419E-02 mylbfgs> Energy and RMS force= -1046.320784 0.6862418903E-02 after 1787 steps, step: 0.51527E-02 mylbfgs> Energy and RMS force= -1046.320832 0.5293756679E-02 after 1788 steps, step: 0.36383E-02 mylbfgs> Energy and RMS force= -1046.320910 0.7192979901E-02 after 1789 steps, step: 0.99883E-02 mylbfgs> Energy and RMS force= -1046.320951 0.7563548302E-02 after 1790 steps, step: 0.58708E-02 mylbfgs> Energy and RMS force= -1046.320987 0.5703404922E-02 after 1791 steps, step: 0.96385E-03 mylbfgs> Energy and RMS force= -1046.321077 0.5339840374E-02 after 1792 steps, step: 0.56777E-02 mylbfgs> Energy and RMS force= -1046.321112 0.6996249191E-02 after 1793 steps, step: 0.41607E-02 mylbfgs> Energy and RMS force= -1046.321157 0.6023097143E-02 after 1794 steps, step: 0.35594E-02 mylbfgs> Energy and RMS force= -1046.321235 0.1025903126E-01 after 1795 steps, step: 0.11213E-01 mylbfgs> Energy and RMS force= -1046.321291 0.6532551396E-02 after 1796 steps, step: 0.53831E-02 mylbfgs> Energy and RMS force= -1046.321321 0.4642648275E-02 after 1797 steps, step: 0.21553E-02 mylbfgs> Energy and RMS force= -1046.321385 0.3965799842E-02 after 1798 steps, step: 0.54013E-02 mylbfgs> Energy and RMS force= -1046.321426 0.6880560453E-02 after 1799 steps, step: 0.78012E-02 mylbfgs> Energy and RMS force= -1046.321476 0.5191589637E-02 after 1800 steps, step: 0.66006E-02 mylbfgs> Energy and RMS force= -1046.321534 0.5838295324E-02 after 1801 steps, step: 0.85873E-02 mylbfgs> Energy and RMS force= -1046.321572 0.5984681412E-02 after 1802 steps, step: 0.65659E-02 mylbfgs> Energy and RMS force= -1046.321602 0.4283989182E-02 after 1803 steps, step: 0.77119E-03 mylbfgs> Energy and RMS force= -1046.321653 0.3944879218E-02 after 1804 steps, step: 0.21144E-02 mylbfgs> Energy and RMS force= -1046.321681 0.6450519560E-02 after 1805 steps, step: 0.38710E-02 mylbfgs> Energy and RMS force= -1046.321715 0.4467072866E-02 after 1806 steps, step: 0.42149E-02 mylbfgs> Energy and RMS force= -1046.321759 0.4072489641E-02 after 1807 steps, step: 0.66202E-02 mylbfgs> Energy and RMS force= -1046.321785 0.5445407217E-02 after 1808 steps, step: 0.40318E-02 mylbfgs> Energy and RMS force= -1046.321814 0.4279460163E-02 after 1809 steps, step: 0.22222E-02 mylbfgs> Energy and RMS force= -1046.321863 0.4961578811E-02 after 1810 steps, step: 0.43253E-02 mylbfgs> Energy and RMS force= -1046.321889 0.6534792114E-02 after 1811 steps, step: 0.32006E-02 mylbfgs> Energy and RMS force= -1046.321916 0.4292775801E-02 after 1812 steps, step: 0.24915E-02 mylbfgs> Energy and RMS force= -1046.321963 0.3821228835E-02 after 1813 steps, step: 0.57181E-02 mylbfgs> Energy and RMS force= -1046.321993 0.4589485081E-02 after 1814 steps, step: 0.48575E-02 mylbfgs> Energy and RMS force= -1046.322030 0.7649143653E-02 after 1815 steps, step: 0.11219E-01 mylbfgs> Energy and RMS force= -1046.322070 0.3782929734E-02 after 1816 steps, step: 0.23876E-02 mylbfgs> Energy and RMS force= -1046.322092 0.3716521066E-02 after 1817 steps, step: 0.10244E-02 mylbfgs> Energy and RMS force= -1046.322127 0.4341476705E-02 after 1818 steps, step: 0.21183E-02 mylbfgs> Energy and RMS force= -1046.322134 0.1076929513E-01 after 1819 steps, step: 0.55440E-02 mylbfgs> Energy and RMS force= -1046.322178 0.3770205866E-02 after 1820 steps, step: 0.27270E-02 mylbfgs> Energy and RMS force= -1046.322195 0.2803013021E-02 after 1821 steps, step: 0.20014E-02 mylbfgs> Energy and RMS force= -1046.322218 0.3715196398E-02 after 1822 steps, step: 0.45749E-02 mylbfgs> Energy and RMS force= -1046.322253 0.4397742076E-02 after 1823 steps, step: 0.39822E-02 mylbfgs> Energy and RMS force= -1046.322243 0.1405156000E-01 after 1824 steps, step: 0.10795E-01 mylbfgs> Energy and RMS force= -1046.322317 0.3639910909E-02 after 1825 steps, step: 0.22437E-02 mylbfgs> Energy and RMS force= -1046.322334 0.2874496792E-02 after 1826 steps, step: 0.19758E-02 mylbfgs> Energy and RMS force= -1046.322365 0.3841578488E-02 after 1827 steps, step: 0.18852E-02 mylbfgs> Energy and RMS force= -1046.322401 0.4853202659E-02 after 1828 steps, step: 0.31967E-02 mylbfgs> Energy and RMS force= -1046.322424 0.8021287378E-02 after 1829 steps, step: 0.97629E-02 mylbfgs> Energy and RMS force= -1046.322462 0.3066144534E-02 after 1830 steps, step: 0.23585E-02 mylbfgs> Energy and RMS force= -1046.322480 0.3247818042E-02 after 1831 steps, step: 0.10289E-02 mylbfgs> Energy and RMS force= -1046.322505 0.4017213283E-02 after 1832 steps, step: 0.37944E-02 mylbfgs> Energy and RMS force= -1046.322529 0.8833229341E-02 after 1833 steps, step: 0.44953E-02 mylbfgs> Energy and RMS force= -1046.322569 0.3793734747E-02 after 1834 steps, step: 0.28667E-02 mylbfgs> Energy and RMS force= -1046.322592 0.3150285796E-02 after 1835 steps, step: 0.30227E-02 mylbfgs> Energy and RMS force= -1046.322620 0.4279352187E-02 after 1836 steps, step: 0.28903E-02 mylbfgs> Energy and RMS force= -1046.322659 0.6047540942E-02 after 1837 steps, step: 0.55012E-02 mylbfgs> Energy and RMS force= -1046.322703 0.5996016818E-02 after 1838 steps, step: 0.78147E-02 mylbfgs> Energy and RMS force= -1046.322741 0.3819233112E-02 after 1839 steps, step: 0.26966E-02 mylbfgs> Energy and RMS force= -1046.322779 0.4491788909E-02 after 1840 steps, step: 0.43382E-02 mylbfgs> Energy and RMS force= -1046.322806 0.5231247008E-02 after 1841 steps, step: 0.27666E-02 mylbfgs> Energy and RMS force= -1046.322847 0.4214292343E-02 after 1842 steps, step: 0.44405E-02 mylbfgs> Energy and RMS force= -1046.322875 0.6632276277E-02 after 1843 steps, step: 0.86950E-02 mylbfgs> Energy and RMS force= -1046.322903 0.3655210699E-02 after 1844 steps, step: 0.30335E-02 mylbfgs> Energy and RMS force= -1046.322924 0.3678889228E-02 after 1845 steps, step: 0.19853E-02 mylbfgs> Energy and RMS force= -1046.322957 0.4282041444E-02 after 1846 steps, step: 0.38614E-02 mylbfgs> Energy and RMS force= -1046.322975 0.9237521216E-02 after 1847 steps, step: 0.65707E-02 mylbfgs> Energy and RMS force= -1046.323014 0.3795245493E-02 after 1848 steps, step: 0.15266E-02 mylbfgs> Energy and RMS force= -1046.323036 0.3175353653E-02 after 1849 steps, step: 0.33464E-02 mylbfgs> Energy and RMS force= -1046.323062 0.3937048029E-02 after 1850 steps, step: 0.32641E-02 mylbfgs> Energy and RMS force= -1046.323097 0.5399232743E-02 after 1851 steps, step: 0.57248E-02 mylbfgs> Energy and RMS force= -1046.323128 0.5254770733E-02 after 1852 steps, step: 0.79504E-02 mylbfgs> Energy and RMS force= -1046.323154 0.3045840753E-02 after 1853 steps, step: 0.24706E-02 mylbfgs> Energy and RMS force= -1046.323180 0.3710309176E-02 after 1854 steps, step: 0.16102E-02 mylbfgs> Energy and RMS force= -1046.323205 0.4454526938E-02 after 1855 steps, step: 0.23206E-02 mylbfgs> Energy and RMS force= -1046.323240 0.6365754726E-02 after 1856 steps, step: 0.71806E-02 mylbfgs> Energy and RMS force= -1046.323273 0.3821615620E-02 after 1857 steps, step: 0.59277E-02 mylbfgs> Energy and RMS force= -1046.323298 0.3858527673E-02 after 1858 steps, step: 0.32187E-02 mylbfgs> Energy and RMS force= -1046.323332 0.4498762887E-02 after 1859 steps, step: 0.46913E-02 mylbfgs> Energy and RMS force= -1046.323351 0.1000280813E-01 after 1860 steps, step: 0.97389E-02 mylbfgs> Energy and RMS force= -1046.323395 0.3896879648E-02 after 1861 steps, step: 0.22731E-02 mylbfgs> Energy and RMS force= -1046.323417 0.2966052930E-02 after 1862 steps, step: 0.14915E-02 mylbfgs> Energy and RMS force= -1046.323439 0.3607913667E-02 after 1863 steps, step: 0.22103E-02 mylbfgs> Energy and RMS force= -1046.323472 0.4658320200E-02 after 1864 steps, step: 0.39906E-02 mylbfgs> Energy and RMS force= -1046.323491 0.6834240593E-02 after 1865 steps, step: 0.92241E-02 mylbfgs> Energy and RMS force= -1046.323520 0.2714094487E-02 after 1866 steps, step: 0.69970E-03 mylbfgs> Energy and RMS force= -1046.323534 0.2955444423E-02 after 1867 steps, step: 0.82035E-03 mylbfgs> Energy and RMS force= -1046.323556 0.3746589019E-02 after 1868 steps, step: 0.23522E-02 mylbfgs> Energy and RMS force= -1046.323575 0.8463982928E-02 after 1869 steps, step: 0.45561E-02 mylbfgs> Energy and RMS force= -1046.323610 0.3449370599E-02 after 1870 steps, step: 0.35375E-02 mylbfgs> Energy and RMS force= -1046.323629 0.2778025357E-02 after 1871 steps, step: 0.26027E-02 mylbfgs> Energy and RMS force= -1046.323650 0.3493950531E-02 after 1872 steps, step: 0.31438E-02 mylbfgs> Energy and RMS force= -1046.323678 0.4888856071E-02 after 1873 steps, step: 0.51901E-02 mylbfgs> Energy and RMS force= -1046.323708 0.4521471171E-02 after 1874 steps, step: 0.67392E-02 mylbfgs> Energy and RMS force= -1046.323733 0.3003989791E-02 after 1875 steps, step: 0.16127E-02 mylbfgs> Energy and RMS force= -1046.323761 0.3808994430E-02 after 1876 steps, step: 0.39995E-02 mylbfgs> Energy and RMS force= -1046.323783 0.4750785852E-02 after 1877 steps, step: 0.26977E-02 mylbfgs> Energy and RMS force= -1046.323813 0.3570578278E-02 after 1878 steps, step: 0.55671E-02 mylbfgs> Energy and RMS force= -1046.323839 0.5211351237E-02 after 1879 steps, step: 0.87235E-02 mylbfgs> Energy and RMS force= -1046.323863 0.3491882910E-02 after 1880 steps, step: 0.29215E-02 mylbfgs> Energy and RMS force= -1046.323883 0.3424895793E-02 after 1881 steps, step: 0.17709E-02 mylbfgs> Energy and RMS force= -1046.323913 0.5104697082E-02 after 1882 steps, step: 0.39908E-02 mylbfgs> Energy and RMS force= -1046.323936 0.4783166656E-02 after 1883 steps, step: 0.35762E-02 mylbfgs> Energy and RMS force= -1046.323954 0.3115937854E-02 after 1884 steps, step: 0.73297E-03 mylbfgs> Energy and RMS force= -1046.323980 0.3154486773E-02 after 1885 steps, step: 0.40149E-02 mylbfgs> Energy and RMS force= -1046.323998 0.4138177847E-02 after 1886 steps, step: 0.29203E-02 mylbfgs> Energy and RMS force= -1046.324025 0.3362660929E-02 after 1887 steps, step: 0.50482E-02 mylbfgs> Energy and RMS force= -1046.324046 0.4415011960E-02 after 1888 steps, step: 0.52199E-02 mylbfgs> Energy and RMS force= -1046.324068 0.3236376589E-02 after 1889 steps, step: 0.25970E-02 mylbfgs> Energy and RMS force= -1046.324086 0.3016736569E-02 after 1890 steps, step: 0.13235E-02 mylbfgs> Energy and RMS force= -1046.324108 0.4135558747E-02 after 1891 steps, step: 0.33200E-02 mylbfgs> Energy and RMS force= -1046.324126 0.3620795092E-02 after 1892 steps, step: 0.39908E-02 mylbfgs> Energy and RMS force= -1046.324141 0.2715215691E-02 after 1893 steps, step: 0.16532E-02 mylbfgs> Energy and RMS force= -1046.324160 0.2785256658E-02 after 1894 steps, step: 0.40282E-02 mylbfgs> Energy and RMS force= -1046.324173 0.4189346143E-02 after 1895 steps, step: 0.34485E-02 mylbfgs> Energy and RMS force= -1046.324188 0.2979507147E-02 after 1896 steps, step: 0.18657E-02 mylbfgs> Energy and RMS force= -1046.324208 0.2742205486E-02 after 1897 steps, step: 0.35496E-02 mylbfgs> Energy and RMS force= -1046.324220 0.3839921906E-02 after 1898 steps, step: 0.20772E-02 mylbfgs> Energy and RMS force= -1046.324234 0.2959516879E-02 after 1899 steps, step: 0.11454E-02 mylbfgs> Energy and RMS force= -1046.324258 0.3002960757E-02 after 1900 steps, step: 0.33841E-02 mylbfgs> Energy and RMS force= -1046.324270 0.4482115597E-02 after 1901 steps, step: 0.32328E-02 mylbfgs> Energy and RMS force= -1046.324283 0.2826112754E-02 after 1902 steps, step: 0.11807E-02 mylbfgs> Energy and RMS force= -1046.324302 0.2403007507E-02 after 1903 steps, step: 0.30747E-02 mylbfgs> Energy and RMS force= -1046.324313 0.2753029725E-02 after 1904 steps, step: 0.19763E-02 mylbfgs> Energy and RMS force= -1046.324327 0.4906885080E-02 after 1905 steps, step: 0.48088E-02 mylbfgs> Energy and RMS force= -1046.324342 0.2311965871E-02 after 1906 steps, step: 0.23960E-02 mylbfgs> Energy and RMS force= -1046.324351 0.2165209027E-02 after 1907 steps, step: 0.51008E-03 mylbfgs> Energy and RMS force= -1046.324363 0.2572026617E-02 after 1908 steps, step: 0.13841E-02 mylbfgs> Energy and RMS force= -1046.324369 0.5555326432E-02 after 1909 steps, step: 0.33797E-02 mylbfgs> Energy and RMS force= -1046.324382 0.2282225546E-02 after 1910 steps, step: 0.11720E-02 mylbfgs> Energy and RMS force= -1046.324390 0.1683219419E-02 after 1911 steps, step: 0.14484E-02 mylbfgs> Energy and RMS force= -1046.324396 0.1986444337E-02 after 1912 steps, step: 0.15832E-02 mylbfgs> Energy and RMS force= -1046.324407 0.2060691873E-02 after 1913 steps, step: 0.23750E-02 mylbfgs> Energy and RMS force= -1046.324396 0.8109369265E-02 after 1914 steps, step: 0.39312E-02 mylbfgs> Energy and RMS force= -1046.324420 0.1508164068E-02 after 1915 steps, step: 0.18062E-02 mylbfgs> Energy and RMS force= -1046.324423 0.1215358350E-02 after 1916 steps, step: 0.52170E-03 mylbfgs> Energy and RMS force= -1046.324430 0.1566816882E-02 after 1917 steps, step: 0.76493E-03 mylbfgs> Energy and RMS force= -1046.324436 0.2493904234E-02 after 1918 steps, step: 0.22285E-02 mylbfgs> Energy and RMS force= -1046.324443 0.1626830812E-02 after 1919 steps, step: 0.21916E-02 mylbfgs> Energy and RMS force= -1046.324448 0.1370244501E-02 after 1920 steps, step: 0.14799E-02 mylbfgs> Energy and RMS force= -1046.324455 0.2139474992E-02 after 1921 steps, step: 0.18102E-02 mylbfgs> Energy and RMS force= -1046.324460 0.2040518205E-02 after 1922 steps, step: 0.73553E-03 mylbfgs> Energy and RMS force= -1046.324467 0.1787382796E-02 after 1923 steps, step: 0.10146E-02 mylbfgs> Energy and RMS force= -1046.324475 0.2486855326E-02 after 1924 steps, step: 0.24825E-02 mylbfgs> Energy and RMS force= -1046.324482 0.2554681877E-02 after 1925 steps, step: 0.15104E-02 mylbfgs> Energy and RMS force= -1046.324488 0.1904839398E-02 after 1926 steps, step: 0.88759E-03 mylbfgs> Energy and RMS force= -1046.324498 0.1829827003E-02 after 1927 steps, step: 0.25421E-02 mylbfgs> Energy and RMS force= -1046.324503 0.2686012981E-02 after 1928 steps, step: 0.12832E-02 mylbfgs> Energy and RMS force= -1046.324510 0.2092462307E-02 after 1929 steps, step: 0.99788E-03 mylbfgs> Energy and RMS force= -1046.324521 0.2183094329E-02 after 1930 steps, step: 0.27458E-02 mylbfgs> Energy and RMS force= -1046.324526 0.2866639810E-02 after 1931 steps, step: 0.26650E-02 mylbfgs> Energy and RMS force= -1046.324531 0.1862159607E-02 after 1932 steps, step: 0.37527E-03 mylbfgs> Energy and RMS force= -1046.324540 0.1618061805E-02 after 1933 steps, step: 0.17578E-02 mylbfgs> Energy and RMS force= -1046.324546 0.1853412586E-02 after 1934 steps, step: 0.16278E-02 mylbfgs> Energy and RMS force= -1046.324551 0.4604869877E-02 after 1935 steps, step: 0.40605E-02 mylbfgs> Energy and RMS force= -1046.324562 0.1652560535E-02 after 1936 steps, step: 0.14773E-02 mylbfgs> Energy and RMS force= -1046.324566 0.1402469242E-02 after 1937 steps, step: 0.73191E-03 mylbfgs> Energy and RMS force= -1046.324572 0.1678037323E-02 after 1938 steps, step: 0.10295E-02 mylbfgs> Energy and RMS force= -1046.324578 0.3278203441E-02 after 1939 steps, step: 0.16988E-02 mylbfgs> Energy and RMS force= -1046.324585 0.1725767771E-02 after 1940 steps, step: 0.12598E-02 mylbfgs> Energy and RMS force= -1046.324591 0.1359283104E-02 after 1941 steps, step: 0.15101E-02 mylbfgs> Energy and RMS force= -1046.324597 0.1814669185E-02 after 1942 steps, step: 0.14691E-02 mylbfgs> Energy and RMS force= -1046.324602 0.2946887125E-02 after 1943 steps, step: 0.22103E-02 mylbfgs> Energy and RMS force= -1046.324608 0.1716716747E-02 after 1944 steps, step: 0.91629E-03 mylbfgs> Energy and RMS force= -1046.324616 0.1553854474E-02 after 1945 steps, step: 0.12710E-02 mylbfgs> Energy and RMS force= -1046.324621 0.1834584902E-02 after 1946 steps, step: 0.10950E-02 mylbfgs> Energy and RMS force= -1046.324626 0.3478449516E-02 after 1947 steps, step: 0.25850E-02 mylbfgs> Energy and RMS force= -1046.324634 0.1566419906E-02 after 1948 steps, step: 0.75268E-03 mylbfgs> Energy and RMS force= -1046.324638 0.1479579322E-02 after 1949 steps, step: 0.91358E-03 mylbfgs> Energy and RMS force= -1046.324644 0.1684290446E-02 after 1950 steps, step: 0.13484E-02 mylbfgs> Energy and RMS force= -1046.324648 0.3520652439E-02 after 1951 steps, step: 0.22282E-02 mylbfgs> Energy and RMS force= -1046.324655 0.1477060522E-02 after 1952 steps, step: 0.13423E-02 mylbfgs> Energy and RMS force= -1046.324659 0.1190775148E-02 after 1953 steps, step: 0.71578E-03 mylbfgs> Energy and RMS force= -1046.324663 0.1484879455E-02 after 1954 steps, step: 0.99026E-03 mylbfgs> Energy and RMS force= -1046.324668 0.2165942348E-02 after 1955 steps, step: 0.15085E-02 mylbfgs> Energy and RMS force= -1046.324675 0.1920976214E-02 after 1956 steps, step: 0.25520E-02 mylbfgs> Energy and RMS force= -1046.324680 0.1350041009E-02 after 1957 steps, step: 0.94864E-03 mylbfgs> Energy and RMS force= -1046.324685 0.1546525690E-02 after 1958 steps, step: 0.97799E-03 mylbfgs> Energy and RMS force= -1046.324689 0.1798504004E-02 after 1959 steps, step: 0.10439E-02 mylbfgs> Energy and RMS force= -1046.324695 0.1559013677E-02 after 1960 steps, step: 0.14598E-02 mylbfgs> Energy and RMS force= -1046.324699 0.1915863095E-02 after 1961 steps, step: 0.14564E-02 mylbfgs> Energy and RMS force= -1046.324702 0.1404346355E-02 after 1962 steps, step: 0.70618E-03 mylbfgs> Energy and RMS force= -1046.324707 0.1378767506E-02 after 1963 steps, step: 0.10046E-02 mylbfgs> Energy and RMS force= -1046.324711 0.2091844453E-02 after 1964 steps, step: 0.12449E-02 mylbfgs> Energy and RMS force= -1046.324715 0.1395739897E-02 after 1965 steps, step: 0.12048E-02 mylbfgs> Energy and RMS force= -1046.324720 0.1297045017E-02 after 1966 steps, step: 0.12047E-02 mylbfgs> Energy and RMS force= -1046.324724 0.1823859127E-02 after 1967 steps, step: 0.13843E-02 mylbfgs> Energy and RMS force= -1046.324728 0.1517519818E-02 after 1968 steps, step: 0.10709E-02 mylbfgs> Energy and RMS force= -1046.324731 0.1231890822E-02 after 1969 steps, step: 0.86915E-03 mylbfgs> Energy and RMS force= -1046.324735 0.1569090084E-02 after 1970 steps, step: 0.12152E-02 mylbfgs> Energy and RMS force= -1046.324738 0.1417518106E-02 after 1971 steps, step: 0.76527E-03 mylbfgs> Energy and RMS force= -1046.324741 0.1276733822E-02 after 1972 steps, step: 0.84021E-03 mylbfgs> Energy and RMS force= -1046.324745 0.1784290282E-02 after 1973 steps, step: 0.15521E-02 mylbfgs> Energy and RMS force= -1046.324749 0.1577421165E-02 after 1974 steps, step: 0.11620E-02 mylbfgs> Energy and RMS force= -1046.324752 0.1373626162E-02 after 1975 steps, step: 0.72167E-03 mylbfgs> Energy and RMS force= -1046.324758 0.1734414028E-02 after 1976 steps, step: 0.18434E-02 mylbfgs> Energy and RMS force= -1046.324761 0.2240106565E-02 after 1977 steps, step: 0.13351E-02 mylbfgs> Energy and RMS force= -1046.324764 0.1460162386E-02 after 1978 steps, step: 0.44257E-03 mylbfgs> Energy and RMS force= -1046.324770 0.1251689973E-02 after 1979 steps, step: 0.14329E-02 mylbfgs> Energy and RMS force= -1046.324773 0.1410004642E-02 after 1980 steps, step: 0.99874E-03 mylbfgs> Energy and RMS force= -1046.324777 0.2314807175E-02 after 1981 steps, step: 0.28460E-02 mylbfgs> Energy and RMS force= -1046.324782 0.1338437717E-02 after 1982 steps, step: 0.99987E-03 mylbfgs> Energy and RMS force= -1046.324784 0.1232762059E-02 after 1983 steps, step: 0.26932E-03 mylbfgs> Energy and RMS force= -1046.324788 0.1445722919E-02 after 1984 steps, step: 0.10296E-02 mylbfgs> Energy and RMS force= -1046.324791 0.2836913187E-02 after 1985 steps, step: 0.18473E-02 mylbfgs> Energy and RMS force= -1046.324795 0.1312971735E-02 after 1986 steps, step: 0.48923E-03 mylbfgs> Energy and RMS force= -1046.324798 0.1071797320E-02 after 1987 steps, step: 0.96453E-03 mylbfgs> Energy and RMS force= -1046.324800 0.1248274987E-02 after 1988 steps, step: 0.10508E-02 mylbfgs> Energy and RMS force= -1046.324805 0.1790328116E-02 after 1989 steps, step: 0.18172E-02 mylbfgs> Energy and RMS force= -1046.324808 0.2628451069E-02 after 1990 steps, step: 0.28440E-02 mylbfgs> Energy and RMS force= -1046.324812 0.1022928273E-02 after 1991 steps, step: 0.72642E-03 mylbfgs> Energy and RMS force= -1046.324814 0.1047752929E-02 after 1992 steps, step: 0.70024E-03 mylbfgs> Energy and RMS force= -1046.324817 0.1268192329E-02 after 1993 steps, step: 0.80437E-03 mylbfgs> Energy and RMS force= -1046.324819 0.2876400945E-02 after 1994 steps, step: 0.22660E-02 mylbfgs> Energy and RMS force= -1046.324823 0.1086540950E-02 after 1995 steps, step: 0.10605E-02 mylbfgs> Energy and RMS force= -1046.324825 0.8335896999E-03 after 1996 steps, step: 0.79632E-03 mylbfgs> Energy and RMS force= -1046.324827 0.9889612448E-03 after 1997 steps, step: 0.10201E-02 mylbfgs> Energy and RMS force= -1046.324830 0.1531539795E-02 after 1998 steps, step: 0.10965E-02 mylbfgs> Energy and RMS force= -1046.324832 0.1057171119E-02 after 1999 steps, step: 0.11059E-02 mylbfgs> Energy and RMS force= -1046.324834 0.8509432830E-03 after 2000 steps, step: 0.36400E-03 mylbfgs> Energy and RMS force= -1046.324837 0.1435535273E-02 after 2001 steps, step: 0.56308E-03 mylbfgs> Energy and RMS force= -1046.324839 0.1205271460E-02 after 2002 steps, step: 0.60577E-03 mylbfgs> Energy and RMS force= -1046.324840 0.9809563214E-03 after 2003 steps, step: 0.60407E-03 mylbfgs> Energy and RMS force= -1046.324843 0.1210766345E-02 after 2004 steps, step: 0.16484E-02 mylbfgs> Energy and RMS force= -1046.324844 0.1457304140E-02 after 2005 steps, step: 0.10395E-02 mylbfgs> Energy and RMS force= -1046.324846 0.1030508226E-02 after 2006 steps, step: 0.17925E-03 mylbfgs> Energy and RMS force= -1046.324849 0.8662972787E-03 after 2007 steps, step: 0.95618E-03 mylbfgs> Energy and RMS force= -1046.324850 0.1011829345E-02 after 2008 steps, step: 0.45939E-03 mylbfgs> Energy and RMS force= -1046.324853 0.1069620117E-02 after 2009 steps, step: 0.14470E-02 mylbfgs> Energy and RMS force= -1046.324855 0.2081386069E-02 after 2010 steps, step: 0.13090E-02 mylbfgs> Energy and RMS force= -1046.324857 0.9976921762E-03 after 2011 steps, step: 0.35964E-03 mylbfgs> Energy and RMS force= -1046.324858 0.7413961997E-03 after 2012 steps, step: 0.47808E-03 mylbfgs> Energy and RMS force= -1046.324860 0.8920884622E-03 after 2013 steps, step: 0.56078E-03 mylbfgs> Energy and RMS force= -1046.324860 0.3050313644E-02 after 2014 steps, step: 0.12274E-02 mylbfgs> Energy and RMS force= -1046.324862 0.8999999327E-03 after 2015 steps, step: 0.28877E-03 mylbfgs> Energy and RMS force= -1046.324863 0.7006143631E-03 after 2016 steps, step: 0.25132E-03 mylbfgs> Energy and RMS force= -1046.324864 0.8986173855E-03 after 2017 steps, step: 0.65212E-03 mylbfgs> Energy and RMS force= -1046.324866 0.1393360100E-02 after 2018 steps, step: 0.89412E-03 mylbfgs> Energy and RMS force= -1046.324868 0.9600912148E-03 after 2019 steps, step: 0.11892E-02 mylbfgs> Energy and RMS force= -1046.324870 0.8570626899E-03 after 2020 steps, step: 0.90388E-03 mylbfgs> Energy and RMS force= -1046.324871 0.1695152659E-02 after 2021 steps, step: 0.13023E-02 mylbfgs> Energy and RMS force= -1046.324873 0.1039547991E-02 after 2022 steps, step: 0.38112E-03 mylbfgs> Energy and RMS force= -1046.324874 0.9010374770E-03 after 2023 steps, step: 0.32424E-03 mylbfgs> Energy and RMS force= -1046.324875 0.1923829097E-02 after 2024 steps, step: 0.85580E-03 mylbfgs> Energy and RMS force= -1046.324877 0.1003324769E-02 after 2025 steps, step: 0.46199E-03 mylbfgs> Energy and RMS force= -1046.324878 0.8748698856E-03 after 2026 steps, step: 0.48250E-03 mylbfgs> Energy and RMS force= -1046.324880 0.1067172591E-02 after 2027 steps, step: 0.94044E-03 mylbfgs> Energy and RMS force= -1046.324882 0.1080598295E-02 after 2028 steps, step: 0.97334E-03 mylbfgs> Energy and RMS force= -1046.324883 0.2349867665E-02 after 2029 steps, step: 0.16535E-02 mylbfgs> Energy and RMS force= -1046.324885 0.7896574278E-03 after 2030 steps, step: 0.42880E-03 mylbfgs> Energy and RMS force= -1046.324886 0.6474228799E-03 after 2031 steps, step: 0.18512E-03 mylbfgs> Energy and RMS force= -1046.324888 0.8237880771E-03 after 2032 steps, step: 0.37125E-03 mylbfgs> Energy and RMS force= -1046.324889 0.1184025972E-02 after 2033 steps, step: 0.74228E-03 mylbfgs> Energy and RMS force= -1046.324891 0.9260479829E-03 after 2034 steps, step: 0.13330E-02 mylbfgs> Energy and RMS force= -1046.324893 0.7800850537E-03 after 2035 steps, step: 0.92330E-03 mylbfgs> Energy and RMS force= -1046.324895 0.9917943504E-03 after 2036 steps, step: 0.11620E-02 mylbfgs> Energy and RMS force= -1046.324896 0.1100864360E-02 after 2037 steps, step: 0.70597E-03 mylbfgs> Energy and RMS force= -1046.324898 0.8675722024E-03 after 2038 steps, step: 0.55798E-03 mylbfgs> Energy and RMS force= -1046.324899 0.1127072336E-02 after 2039 steps, step: 0.86193E-03 mylbfgs> Energy and RMS force= -1046.324900 0.8720398585E-03 after 2040 steps, step: 0.40154E-03 mylbfgs> Energy and RMS force= -1046.324902 0.8630954800E-03 after 2041 steps, step: 0.44934E-03 mylbfgs> Energy and RMS force= -1046.324904 0.1106506677E-02 after 2042 steps, step: 0.12148E-02 mylbfgs> Energy and RMS force= -1046.324905 0.1821833140E-02 after 2043 steps, step: 0.13396E-02 mylbfgs> Energy and RMS force= -1046.324906 0.8742083441E-03 after 2044 steps, step: 0.35788E-03 mylbfgs> Energy and RMS force= -1046.324908 0.7495788900E-03 after 2045 steps, step: 0.27753E-03 mylbfgs> Energy and RMS force= -1046.324909 0.1372075871E-02 after 2046 steps, step: 0.59317E-03 mylbfgs> Energy and RMS force= -1046.324910 0.9399979009E-03 after 2047 steps, step: 0.53771E-03 mylbfgs> Energy and RMS force= -1046.324911 0.8505496945E-03 after 2048 steps, step: 0.63488E-03 mylbfgs> Energy and RMS force= -1046.324912 0.1039931635E-02 after 2049 steps, step: 0.82930E-03 mylbfgs> Energy and RMS force= -1046.324913 0.1722141659E-02 after 2050 steps, step: 0.12548E-02 mylbfgs> Energy and RMS force= -1046.324915 0.8756427503E-03 after 2051 steps, step: 0.36871E-03 mylbfgs> Energy and RMS force= -1046.324916 0.9045727409E-03 after 2052 steps, step: 0.34153E-03 mylbfgs> Energy and RMS force= -1046.324917 0.1027908805E-02 after 2053 steps, step: 0.49214E-03 mylbfgs> Energy and RMS force= -1046.324919 0.1356036971E-02 after 2054 steps, step: 0.11399E-02 mylbfgs> Energy and RMS force= -1046.324919 0.3201858222E-02 after 2055 steps, step: 0.22536E-02 mylbfgs> Energy and RMS force= -1046.324922 0.7990138790E-03 after 2056 steps, step: 0.57078E-03 mylbfgs> Energy and RMS force= -1046.324923 0.7317637166E-03 after 2057 steps, step: 0.25998E-03 mylbfgs> Energy and RMS force= -1046.324924 0.9511504322E-03 after 2058 steps, step: 0.68706E-03 mylbfgs> Energy and RMS force= -1046.324926 0.1575738518E-02 after 2059 steps, step: 0.11996E-02 mylbfgs> Energy and RMS force= -1046.324928 0.1276482710E-02 after 2060 steps, step: 0.18917E-02 mylbfgs> Energy and RMS force= -1046.324929 0.9628376498E-03 after 2061 steps, step: 0.69316E-03 mylbfgs> Energy and RMS force= -1046.324931 0.1153042353E-02 after 2062 steps, step: 0.75437E-03 mylbfgs> Energy and RMS force= -1046.324932 0.1445743772E-02 after 2063 steps, step: 0.75577E-03 mylbfgs> Energy and RMS force= -1046.324935 0.1139976045E-02 after 2064 steps, step: 0.14523E-02 mylbfgs> Energy and RMS force= -1046.324937 0.1543968334E-02 after 2065 steps, step: 0.14704E-02 mylbfgs> Energy and RMS force= -1046.324939 0.1028845711E-02 after 2066 steps, step: 0.88236E-03 mylbfgs> Energy and RMS force= -1046.324941 0.1036829468E-02 after 2067 steps, step: 0.90983E-03 mylbfgs> Energy and RMS force= -1046.324943 0.1793829066E-02 after 2068 steps, step: 0.11538E-02 mylbfgs> Energy and RMS force= -1046.324944 0.9685602340E-03 after 2069 steps, step: 0.77106E-03 mylbfgs> Energy and RMS force= -1046.324946 0.9644490147E-03 after 2070 steps, step: 0.74871E-03 mylbfgs> Energy and RMS force= -1046.324947 0.1122999440E-02 after 2071 steps, step: 0.82411E-03 mylbfgs> Energy and RMS force= -1046.324949 0.2394532868E-02 after 2072 steps, step: 0.16791E-02 mylbfgs> Energy and RMS force= -1046.324951 0.9780841961E-03 after 2073 steps, step: 0.56819E-03 mylbfgs> Energy and RMS force= -1046.324952 0.8411358221E-03 after 2074 steps, step: 0.49508E-03 mylbfgs> Energy and RMS force= -1046.324953 0.1031026764E-02 after 2075 steps, step: 0.61671E-03 mylbfgs> Energy and RMS force= -1046.324955 0.1075778831E-02 after 2076 steps, step: 0.11593E-02 mylbfgs> Energy and RMS force= -1046.324954 0.3789156050E-02 after 2077 steps, step: 0.23863E-02 mylbfgs> Energy and RMS force= -1046.324958 0.8514992172E-03 after 2078 steps, step: 0.42270E-03 mylbfgs> Energy and RMS force= -1046.324959 0.6522449395E-03 after 2079 steps, step: 0.12344E-03 mylbfgs> Energy and RMS force= -1046.324960 0.1044054706E-02 after 2080 steps, step: 0.66663E-03 mylbfgs> Energy and RMS force= -1046.324961 0.1602952353E-02 after 2081 steps, step: 0.89555E-03 mylbfgs> Energy and RMS force= -1046.324963 0.1003928473E-02 after 2082 steps, step: 0.59536E-03 mylbfgs> Energy and RMS force= -1046.324964 0.7997339464E-03 after 2083 steps, step: 0.10944E-02 mylbfgs> Energy and RMS force= -1046.324965 0.1044904310E-02 after 2084 steps, step: 0.72203E-03 mylbfgs> Energy and RMS force= -1046.324967 0.1412324421E-02 after 2085 steps, step: 0.15827E-02 mylbfgs> Energy and RMS force= -1046.324968 0.1027367253E-02 after 2086 steps, step: 0.60640E-03 mylbfgs> Energy and RMS force= -1046.324970 0.9248055891E-03 after 2087 steps, step: 0.36216E-03 mylbfgs> Energy and RMS force= -1046.324971 0.1195886214E-02 after 2088 steps, step: 0.56345E-03 mylbfgs> Energy and RMS force= -1046.324972 0.1209647570E-02 after 2089 steps, step: 0.80331E-03 mylbfgs> Energy and RMS force= -1046.324973 0.9521242594E-03 after 2090 steps, step: 0.88043E-03 mylbfgs> Energy and RMS force= -1046.324975 0.1578100421E-02 after 2091 steps, step: 0.14353E-02 mylbfgs> Energy and RMS force= -1046.324976 0.9651691418E-03 after 2092 steps, step: 0.59677E-03 mylbfgs> Energy and RMS force= -1046.324977 0.8927112066E-03 after 2093 steps, step: 0.23987E-03 mylbfgs> Energy and RMS force= -1046.324978 0.1107830641E-02 after 2094 steps, step: 0.94970E-03 mylbfgs> Energy and RMS force= -1046.324978 0.2392894360E-02 after 2095 steps, step: 0.11336E-02 mylbfgs> Energy and RMS force= -1046.324980 0.8818926480E-03 after 2096 steps, step: 0.40701E-03 mylbfgs> Energy and RMS force= -1046.324981 0.6187894133E-03 after 2097 steps, step: 0.30854E-03 mylbfgs> Energy and RMS force= -1046.324982 0.8545863739E-03 after 2098 steps, step: 0.84325E-03 mylbfgs> Energy and RMS force= -1046.324983 0.9076628204E-03 after 2099 steps, step: 0.84143E-03 mylbfgs> Energy and RMS force= -1046.324985 0.1143590613E-02 after 2100 steps, step: 0.18230E-02 mylbfgs> Energy and RMS force= -1046.324982 0.4141649446E-02 after 2101 steps, step: 0.25727E-02 mylbfgs> Energy and RMS force= -1046.324987 0.6635519471E-03 after 2102 steps, step: 0.10617E-02 mylbfgs> Energy and RMS force= -1046.324988 0.5471522458E-03 after 2103 steps, step: 0.12988E-03 mylbfgs> Energy and RMS force= -1046.324989 0.9328613464E-03 after 2104 steps, step: 0.45479E-03 mylbfgs> Energy and RMS force= -1046.324989 0.1654035015E-02 after 2105 steps, step: 0.78572E-03 mylbfgs> Energy and RMS force= -1046.324991 0.9080905810E-03 after 2106 steps, step: 0.53210E-03 mylbfgs> Energy and RMS force= -1046.324992 0.7453400470E-03 after 2107 steps, step: 0.12292E-02 mylbfgs> Energy and RMS force= -1046.324993 0.8563247045E-03 after 2108 steps, step: 0.77105E-03 mylbfgs> Energy and RMS force= -1046.324994 0.2028112932E-02 after 2109 steps, step: 0.19940E-02 mylbfgs> Energy and RMS force= -1046.324995 0.8149550345E-03 after 2110 steps, step: 0.33382E-03 mylbfgs> Energy and RMS force= -1046.324996 0.7387759752E-03 after 2111 steps, step: 0.17027E-03 mylbfgs> Energy and RMS force= -1046.324997 0.7994041463E-03 after 2112 steps, step: 0.35374E-03 mylbfgs> Energy and RMS force= -1046.324998 0.9330379630E-03 after 2113 steps, step: 0.11111E-02 mylbfgs> Energy and RMS force= -1046.324997 0.3582008614E-02 after 2114 steps, step: 0.24817E-02 mylbfgs> Energy and RMS force= -1046.325000 0.6405659051E-03 after 2115 steps, step: 0.57677E-03 mylbfgs> Energy and RMS force= -1046.325000 0.5366223648E-03 after 2116 steps, step: 0.17878E-03 mylbfgs> Energy and RMS force= -1046.325001 0.7367631426E-03 after 2117 steps, step: 0.69991E-03 mylbfgs> Energy and RMS force= -1046.325002 0.1485569225E-02 after 2118 steps, step: 0.92151E-03 mylbfgs> Energy and RMS force= -1046.325003 0.8560416902E-03 after 2119 steps, step: 0.65723E-03 mylbfgs> Energy and RMS force= -1046.325004 0.6743117004E-03 after 2120 steps, step: 0.55779E-03 mylbfgs> Energy and RMS force= -1046.325005 0.8273819137E-03 after 2121 steps, step: 0.59286E-03 mylbfgs> Energy and RMS force= -1046.325006 0.1606074588E-02 after 2122 steps, step: 0.10922E-02 mylbfgs> Energy and RMS force= -1046.325007 0.8069598526E-03 after 2123 steps, step: 0.43908E-03 mylbfgs> Energy and RMS force= -1046.325008 0.6981352551E-03 after 2124 steps, step: 0.45107E-03 mylbfgs> Energy and RMS force= -1046.325009 0.7474461933E-03 after 2125 steps, step: 0.63995E-03 mylbfgs> Energy and RMS force= -1046.325010 0.9389912491E-03 after 2126 steps, step: 0.87456E-03 mylbfgs> Energy and RMS force= -1046.325011 0.1046933032E-02 after 2127 steps, step: 0.13251E-02 mylbfgs> Energy and RMS force= -1046.325012 0.6721431116E-03 after 2128 steps, step: 0.34168E-03 mylbfgs> Energy and RMS force= -1046.325012 0.6831804906E-03 after 2129 steps, step: 0.37685E-03 mylbfgs> Energy and RMS force= -1046.325013 0.8712284477E-03 after 2130 steps, step: 0.33493E-03 mylbfgs> Energy and RMS force= -1046.325014 0.8343452699E-03 after 2131 steps, step: 0.74209E-03 mylbfgs> Energy and RMS force= -1046.325014 0.6586200024E-03 after 2132 steps, step: 0.65147E-03 mylbfgs> Energy and RMS force= -1046.325015 0.6898484290E-03 after 2133 steps, step: 0.70287E-03 mylbfgs> Energy and RMS force= -1046.325016 0.8935777174E-03 after 2134 steps, step: 0.54268E-03 mylbfgs> Energy and RMS force= -1046.325016 0.6468976399E-03 after 2135 steps, step: 0.32190E-03 mylbfgs> Energy and RMS force= -1046.325017 0.6349463975E-03 after 2136 steps, step: 0.50679E-03 mylbfgs> Energy and RMS force= -1046.325017 0.8827482221E-03 after 2137 steps, step: 0.41391E-03 mylbfgs> Energy and RMS force= -1046.325018 0.6485707748E-03 after 2138 steps, step: 0.28304E-03 mylbfgs> Energy and RMS force= -1046.325019 0.5663366744E-03 after 2139 steps, step: 0.52718E-03 mylbfgs> Energy and RMS force= -1046.325019 0.7241351135E-03 after 2140 steps, step: 0.58203E-03 mylbfgs> Energy and RMS force= -1046.325020 0.6328627675E-03 after 2141 steps, step: 0.68416E-03 mylbfgs> Energy and RMS force= -1046.325020 0.1406862187E-02 after 2142 steps, step: 0.90298E-03 mylbfgs> Energy and RMS force= -1046.325021 0.6212056064E-03 after 2143 steps, step: 0.37862E-03 mylbfgs> Energy and RMS force= -1046.325022 0.5537633982E-03 after 2144 steps, step: 0.21853E-03 mylbfgs> Energy and RMS force= -1046.325022 0.7677466193E-03 after 2145 steps, step: 0.38758E-03 mylbfgs> Energy and RMS force= -1046.325023 0.1593033676E-02 after 2146 steps, step: 0.80635E-03 mylbfgs> Energy and RMS force= -1046.325024 0.6574272311E-03 after 2147 steps, step: 0.18498E-03 mylbfgs> Energy and RMS force= -1046.325024 0.5576128548E-03 after 2148 steps, step: 0.46681E-03 mylbfgs> Energy and RMS force= -1046.325025 0.6971537423E-03 after 2149 steps, step: 0.59674E-03 mylbfgs> Energy and RMS force= -1046.325026 0.7642813769E-03 after 2150 steps, step: 0.86930E-03 mylbfgs> Energy and RMS force= -1046.325024 0.3593300503E-02 after 2151 steps, step: 0.18819E-02 mylbfgs> Energy and RMS force= -1046.325027 0.6342964006E-03 after 2152 steps, step: 0.56619E-03 mylbfgs> Energy and RMS force= -1046.325027 0.4753020005E-03 after 2153 steps, step: 0.99736E-04 mylbfgs> Energy and RMS force= -1046.325028 0.6308061574E-03 after 2154 steps, step: 0.33331E-03 mylbfgs> Energy and RMS force= -1046.325029 0.8723426463E-03 after 2155 steps, step: 0.65924E-03 mylbfgs> Energy and RMS force= -1046.325030 0.9399586081E-03 after 2156 steps, step: 0.13990E-02 mylbfgs> Energy and RMS force= -1046.325030 0.6025949814E-03 after 2157 steps, step: 0.45016E-03 mylbfgs> Energy and RMS force= -1046.325031 0.6689965853E-03 after 2158 steps, step: 0.42775E-03 mylbfgs> Energy and RMS force= -1046.325031 0.8642780032E-03 after 2159 steps, step: 0.47529E-03 mylbfgs> Energy and RMS force= -1046.325032 0.8012389216E-03 after 2160 steps, step: 0.71859E-03 mylbfgs> Energy and RMS force= -1046.325033 0.5848410786E-03 after 2161 steps, step: 0.42514E-03 mylbfgs> Energy and RMS force= -1046.325033 0.7001497134E-03 after 2162 steps, step: 0.50733E-03 mylbfgs> Energy and RMS force= -1046.325034 0.8872055150E-03 after 2163 steps, step: 0.43284E-03 mylbfgs> Energy and RMS force= -1046.325034 0.6172497694E-03 after 2164 steps, step: 0.40920E-03 mylbfgs> Energy and RMS force= -1046.325035 0.6377921111E-03 after 2165 steps, step: 0.75537E-03 mylbfgs> Energy and RMS force= -1046.325035 0.7015200193E-03 after 2166 steps, step: 0.36118E-03 mylbfgs> Energy and RMS force= -1046.325036 0.6289200193E-03 after 2167 steps, step: 0.30882E-03 mylbfgs> Energy and RMS force= -1046.325036 0.1358994000E-02 after 2168 steps, step: 0.82957E-03 mylbfgs> Energy and RMS force= -1046.325037 0.5321476962E-03 after 2169 steps, step: 0.18072E-03 mylbfgs> Energy and RMS force= -1046.325037 0.4755578695E-03 after 2170 steps, step: 0.79453E-04 mylbfgs> Energy and RMS force= -1046.325038 0.5953346300E-03 after 2171 steps, step: 0.44386E-03 mylbfgs> Energy and RMS force= -1046.325037 0.2252798545E-02 after 2172 steps, step: 0.91627E-03 mylbfgs> Energy and RMS force= -1046.325039 0.6064376408E-03 after 2173 steps, step: 0.16668E-03 mylbfgs> Energy and RMS force= -1046.325039 0.4485166784E-03 after 2174 steps, step: 0.26083E-03 mylbfgs> Energy and RMS force= -1046.325039 0.5919877121E-03 after 2175 steps, step: 0.70153E-03 mylbfgs> Energy and RMS force= -1046.325040 0.6520105077E-03 after 2176 steps, step: 0.61395E-03 mylbfgs> Energy and RMS force= -1046.325041 0.1111359548E-02 after 2177 steps, step: 0.15729E-02 mylbfgs> Energy and RMS force= -1046.325041 0.2169467794E-02 after 2178 steps, step: 0.14657E-02 mylbfgs> Energy and RMS force= -1046.325043 0.4636005472E-03 after 2179 steps, step: 0.75356E-03 mylbfgs> Energy and RMS force= -1046.325043 0.3866096164E-03 after 2180 steps, step: 0.18008E-03 mylbfgs> Energy and RMS force= -1046.325043 0.5496153009E-03 after 2181 steps, step: 0.18359E-03 mylbfgs> Energy and RMS force= -1046.325043 0.1337488802E-02 after 2182 steps, step: 0.41939E-03 mylbfgs> Energy and RMS force= -1046.325044 0.5871996906E-03 after 2183 steps, step: 0.31780E-03 mylbfgs> Energy and RMS force= -1046.325044 0.4668738666E-03 after 2184 steps, step: 0.58411E-03 mylbfgs> Energy and RMS force= -1046.325045 0.5094791130E-03 after 2185 steps, step: 0.54897E-03 mylbfgs> Energy and RMS force= -1046.325045 0.5733951018E-03 after 2186 steps, step: 0.71263E-03 mylbfgs> Energy and RMS force= -1046.325045 0.2402906880E-02 after 2187 steps, step: 0.14300E-02 mylbfgs> Energy and RMS force= -1046.325046 0.4507937886E-03 after 2188 steps, step: 0.55559E-03 mylbfgs> Energy and RMS force= -1046.325046 0.3604702858E-03 after 2189 steps, step: 0.17869E-03 mylbfgs> Energy and RMS force= -1046.325047 0.4725722142E-03 after 2190 steps, step: 0.21547E-03 mylbfgs> Energy and RMS force= -1046.325047 0.1259336045E-02 after 2191 steps, step: 0.34609E-03 mylbfgs> Energy and RMS force= -1046.325047 0.5387633589E-03 after 2192 steps, step: 0.25875E-03 mylbfgs> Energy and RMS force= -1046.325048 0.4195527696E-03 after 2193 steps, step: 0.46771E-03 mylbfgs> Energy and RMS force= -1046.325048 0.5013920213E-03 after 2194 steps, step: 0.54607E-03 mylbfgs> Energy and RMS force= -1046.325049 0.5583153039E-03 after 2195 steps, step: 0.60144E-03 mylbfgs> Energy and RMS force= -1046.325049 0.1756886372E-02 after 2196 steps, step: 0.13551E-02 mylbfgs> Energy and RMS force= -1046.325050 0.5514723825E-03 after 2197 steps, step: 0.19925E-03 mylbfgs> Energy and RMS force= -1046.325050 0.4120459318E-03 after 2198 steps, step: 0.25279E-03 mylbfgs> Energy and RMS force= -1046.325051 0.5359150952E-03 after 2199 steps, step: 0.28221E-03 mylbfgs> Energy and RMS force= -1046.325051 0.1312591164E-02 after 2200 steps, step: 0.63606E-03 mylbfgs> Energy and RMS force= -1046.325052 0.5951839880E-03 after 2201 steps, step: 0.36816E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4131289672E-03 after 2202 steps, step: 0.57286E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4867280098E-03 after 2203 steps, step: 0.55510E-03 mylbfgs> Energy and RMS force= -1046.325053 0.8461809194E-03 after 2204 steps, step: 0.63160E-03 mylbfgs> Energy and RMS force= -1046.325053 0.5133378682E-03 after 2205 steps, step: 0.57226E-03 mylbfgs> Energy and RMS force= -1046.325053 0.3723429481E-03 after 2206 steps, step: 0.14298E-03 mylbfgs> Energy and RMS force= -1046.325054 0.5249714670E-03 after 2207 steps, step: 0.30301E-03 mylbfgs> Energy and RMS force= -1046.325054 0.6411750500E-03 after 2208 steps, step: 0.22112E-03 mylbfgs> Energy and RMS force= -1046.325054 0.5095885500E-03 after 2209 steps, step: 0.33726E-03 mylbfgs> Energy and RMS force= -1046.325055 0.7364096518E-03 after 2210 steps, step: 0.82288E-03 mylbfgs> Energy and RMS force= -1046.325055 0.5500671820E-03 after 2211 steps, step: 0.34056E-03 mylbfgs> Energy and RMS force= -1046.325055 0.4053508471E-03 after 2212 steps, step: 0.65004E-04 mylbfgs> Energy and RMS force= -1046.325055 0.3073466657E-03 after 2213 steps, step: 0.22142E-03 mylbfgs> Energy and RMS force= -1046.325055 0.4043843169E-03 after 2214 steps, step: 0.27406E-03 mylbfgs> Energy and RMS force= -1046.325056 0.6160902381E-03 after 2215 steps, step: 0.52685E-03 mylbfgs> Energy and RMS force= -1046.325056 0.4063170540E-03 after 2216 steps, step: 0.29198E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3390455365E-03 after 2217 steps, step: 0.14366E-03 mylbfgs> Energy and RMS force= -1046.325056 0.4462044096E-03 after 2218 steps, step: 0.26796E-03 mylbfgs> Energy and RMS force= -1046.325057 0.9255673233E-03 after 2219 steps, step: 0.36720E-03 mylbfgs> Energy and RMS force= -1046.325057 0.3667742861E-03 after 2220 steps, step: 0.11838E-03 mylbfgs> Energy and RMS force= -1046.325057 0.3134125704E-03 after 2221 steps, step: 0.19049E-03 mylbfgs> Energy and RMS force= -1046.325057 0.3873759310E-03 after 2222 steps, step: 0.24984E-03 mylbfgs> Energy and RMS force= -1046.325057 0.4415928686E-03 after 2223 steps, step: 0.40292E-03 mylbfgs> Energy and RMS force= -1046.325057 0.1942270197E-02 after 2224 steps, step: 0.87050E-03 mylbfgs> Energy and RMS force= -1046.325058 0.3832391824E-03 after 2225 steps, step: 0.20807E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2900138396E-03 after 2226 steps, step: 0.91023E-04 mylbfgs> Energy and RMS force= -1046.325058 0.4013593883E-03 after 2227 steps, step: 0.29400E-03 mylbfgs> Energy and RMS force= -1046.325059 0.7499508130E-03 after 2228 steps, step: 0.34491E-03 mylbfgs> Energy and RMS force= -1046.325059 0.4522449379E-03 after 2229 steps, step: 0.39082E-03 mylbfgs> Energy and RMS force= -1046.325059 0.3604672034E-03 after 2230 steps, step: 0.37542E-03 mylbfgs> Energy and RMS force= -1046.325059 0.6595493984E-03 after 2231 steps, step: 0.49928E-03 mylbfgs> Energy and RMS force= -1046.325060 0.5619575357E-03 after 2232 steps, step: 0.39420E-03 mylbfgs> Energy and RMS force= -1046.325060 0.4549681165E-03 after 2233 steps, step: 0.22746E-03 mylbfgs> Energy and RMS force= -1046.325061 0.6043648302E-03 after 2234 steps, step: 0.54515E-03 mylbfgs> Energy and RMS force= -1046.325061 0.8022044799E-03 after 2235 steps, step: 0.48124E-03 mylbfgs> Energy and RMS force= -1046.325061 0.4213501775E-03 after 2236 steps, step: 0.60058E-04 mylbfgs> Energy and RMS force= -1046.325061 0.3526108032E-03 after 2237 steps, step: 0.20856E-03 mylbfgs> Energy and RMS force= -1046.325061 0.4256416485E-03 after 2238 steps, step: 0.30196E-03 mylbfgs> Energy and RMS force= -1046.325062 0.8534216171E-03 after 2239 steps, step: 0.59030E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3824078086E-03 after 2240 steps, step: 0.44925E-03 mylbfgs> Energy and RMS force= -1046.325062 0.2997950882E-03 after 2241 steps, step: 0.13163E-03 mylbfgs> Energy and RMS force= -1046.325062 0.4533470317E-03 after 2242 steps, step: 0.21449E-03 mylbfgs> Energy and RMS force= -1046.325063 0.6198493555E-03 after 2243 steps, step: 0.30897E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3748733074E-03 after 2244 steps, step: 0.92577E-04 mylbfgs> Energy and RMS force= -1046.325063 0.3099786709E-03 after 2245 steps, step: 0.26777E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3507355924E-03 after 2246 steps, step: 0.18277E-03 mylbfgs> Energy and RMS force= -1046.325063 0.6962290410E-03 after 2247 steps, step: 0.54203E-03 mylbfgs> Energy and RMS force= -1046.325063 0.3962166973E-03 after 2248 steps, step: 0.17467E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3012184149E-03 after 2249 steps, step: 0.66026E-04 mylbfgs> Energy and RMS force= -1046.325064 0.3030899410E-03 after 2250 steps, step: 0.80883E-04 mylbfgs> Energy and RMS force= -1046.325064 0.5741185392E-03 after 2251 steps, step: 0.29682E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3624035521E-03 after 2252 steps, step: 0.22766E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2871779870E-03 after 2253 steps, step: 0.33325E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3766192007E-03 after 2254 steps, step: 0.25720E-03 mylbfgs> Energy and RMS force= -1046.325064 0.3680880556E-03 after 2255 steps, step: 0.30038E-03 mylbfgs> Energy and RMS force= -1046.325065 0.3929488278E-03 after 2256 steps, step: 0.20260E-03 mylbfgs> Energy and RMS force= -1046.325065 0.4003308197E-03 after 2257 steps, step: 0.17224E-03 mylbfgs> Energy and RMS force= -1046.325065 0.3574517768E-03 after 2258 steps, step: 0.12707E-03 mylbfgs> Energy and RMS force= -1046.325065 0.3345034007E-03 after 2259 steps, step: 0.13497E-03 mylbfgs> Energy and RMS force= -1046.325065 0.6213220646E-03 after 2260 steps, step: 0.34620E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3491233316E-03 after 2261 steps, step: 0.36111E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3094539942E-03 after 2262 steps, step: 0.22258E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3581957697E-03 after 2263 steps, step: 0.32074E-03 mylbfgs> Energy and RMS force= -1046.325066 0.7348093675E-03 after 2264 steps, step: 0.36915E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2880196376E-03 after 2265 steps, step: 0.71896E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2245465033E-03 after 2266 steps, step: 0.94309E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2792809222E-03 after 2267 steps, step: 0.14515E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3419959998E-03 after 2268 steps, step: 0.27474E-03 mylbfgs> Energy and RMS force= -1046.325067 0.5898338674E-03 after 2269 steps, step: 0.56630E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2202960024E-03 after 2270 steps, step: 0.56616E-04 mylbfgs> Energy and RMS force= -1046.325067 0.2270089422E-03 after 2271 steps, step: 0.42610E-04 mylbfgs> Energy and RMS force= -1046.325067 0.3029853249E-03 after 2272 steps, step: 0.12699E-03 mylbfgs> Energy and RMS force= -1046.325067 0.6106904840E-03 after 2273 steps, step: 0.22716E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2916919493E-03 after 2274 steps, step: 0.17209E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2252878845E-03 after 2275 steps, step: 0.15221E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2899152780E-03 after 2276 steps, step: 0.14976E-03 mylbfgs> Energy and RMS force= -1046.325067 0.4861321026E-03 after 2277 steps, step: 0.27123E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3051620485E-03 after 2278 steps, step: 0.16861E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2458637045E-03 after 2279 steps, step: 0.15236E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3505453829E-03 after 2280 steps, step: 0.17264E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3494008915E-03 after 2281 steps, step: 0.18459E-03 mylbfgs> Energy and RMS force= -1046.325068 0.3113240537E-03 after 2282 steps, step: 0.22095E-03 mylbfgs> Energy and RMS force= -1046.325068 0.5117242356E-03 after 2283 steps, step: 0.40055E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2809992817E-03 after 2284 steps, step: 0.67250E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2925426650E-03 after 2285 steps, step: 0.76570E-04 mylbfgs> Energy and RMS force= -1046.325069 0.3320222924E-03 after 2286 steps, step: 0.21217E-03 mylbfgs> Energy and RMS force= -1046.325069 0.7722182736E-03 after 2287 steps, step: 0.35972E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2857941789E-03 after 2288 steps, step: 0.15505E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2125400525E-03 after 2289 steps, step: 0.12841E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2676222996E-03 after 2290 steps, step: 0.22160E-03 mylbfgs> Energy and RMS force= -1046.325069 0.3138536336E-03 after 2291 steps, step: 0.27183E-03 mylbfgs> Energy and RMS force= -1046.325069 0.5316649455E-03 after 2292 steps, step: 0.49981E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1966361680E-03 after 2293 steps, step: 0.58286E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2022586181E-03 after 2294 steps, step: 0.65539E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2625640880E-03 after 2295 steps, step: 0.82550E-04 mylbfgs> Energy and RMS force= -1046.325070 0.5597020410E-03 after 2296 steps, step: 0.22468E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2253959444E-03 after 2297 steps, step: 0.10494E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1777290872E-03 after 2298 steps, step: 0.14560E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2187155850E-03 after 2299 steps, step: 0.14524E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2750519054E-03 after 2300 steps, step: 0.19834E-03 mylbfgs> Energy and RMS force= -1046.325070 0.6658913903E-03 after 2301 steps, step: 0.38908E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1906896843E-03 after 2302 steps, step: 0.12166E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1770082812E-03 after 2303 steps, step: 0.57720E-04 mylbfgs> Energy and RMS force= -1046.325070 0.2348606915E-03 after 2304 steps, step: 0.69234E-04 mylbfgs> Energy and RMS force= -1046.325070 0.3725622727E-03 after 2305 steps, step: 0.17765E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2712940030E-03 after 2306 steps, step: 0.27908E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1761445729E-03 after 2307 steps, step: 0.11871E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2477301047E-03 after 2308 steps, step: 0.20822E-03 mylbfgs> Energy and RMS force= -1046.325071 0.3622596087E-03 after 2309 steps, step: 0.12997E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2461822749E-03 after 2310 steps, step: 0.70335E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1753500934E-03 after 2311 steps, step: 0.12770E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2337325532E-03 after 2312 steps, step: 0.75890E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2187951848E-03 after 2313 steps, step: 0.14183E-03 mylbfgs> Energy and RMS force= -1046.325071 0.4054259238E-03 after 2314 steps, step: 0.22322E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1614488491E-03 after 2315 steps, step: 0.88061E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1535101633E-03 after 2316 steps, step: 0.46532E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1858624678E-03 after 2317 steps, step: 0.79714E-04 mylbfgs> Energy and RMS force= -1046.325071 0.5411982413E-03 after 2318 steps, step: 0.16900E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1771526009E-03 after 2319 steps, step: 0.31162E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1247497830E-03 after 2320 steps, step: 0.36784E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1702870336E-03 after 2321 steps, step: 0.88313E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1853703170E-03 after 2322 steps, step: 0.12829E-03 mylbfgs> Energy and RMS force= -1046.325071 0.7094324045E-03 after 2323 steps, step: 0.27001E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1791491103E-03 after 2324 steps, step: 0.59054E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1190097422E-03 after 2325 steps, step: 0.28684E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1602935678E-03 after 2326 steps, step: 0.89158E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1849763296E-03 after 2327 steps, step: 0.11886E-03 mylbfgs> Energy and RMS force= -1046.325071 0.6967348671E-03 after 2328 steps, step: 0.33885E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1359827777E-03 after 2329 steps, step: 0.68298E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1161125164E-03 after 2330 steps, step: 0.16876E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1439530979E-03 after 2331 steps, step: 0.80247E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2679171468E-03 after 2332 steps, step: 0.11662E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1613591121E-03 after 2333 steps, step: 0.15667E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1246492221E-03 after 2334 steps, step: 0.65801E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1958549601E-03 after 2335 steps, step: 0.11052E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1968087152E-03 after 2336 steps, step: 0.79996E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1706553110E-03 after 2337 steps, step: 0.76835E-04 mylbfgs> Energy and RMS force= -1046.325072 0.3521576570E-03 after 2338 steps, step: 0.20674E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1605966068E-03 after 2339 steps, step: 0.52737E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1319533679E-03 after 2340 steps, step: 0.19149E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1420262139E-03 after 2341 steps, step: 0.11157E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3145901927E-03 after 2342 steps, step: 0.12896E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1399202542E-03 after 2343 steps, step: 0.18400E-04 mylbfgs> Energy and RMS force= -1046.325072 0.9942627571E-04 after 2344 steps, step: 0.39289E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1377171798E-03 after 2345 steps, step: 0.71032E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1453087916E-03 after 2346 steps, step: 0.86342E-04 mylbfgs> Energy and RMS force= -1046.325072 0.5111453216E-03 after 2347 steps, step: 0.22024E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1305066062E-03 after 2348 steps, step: 0.29596E-04 mylbfgs> Energy and RMS force= -1046.325072 0.9063022759E-04 after 2349 steps, step: 0.20565E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1239522995E-03 after 2350 steps, step: 0.64738E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1322939065E-03 after 2351 steps, step: 0.89255E-04 mylbfgs> Energy and RMS force= -1046.325072 0.5800107660E-03 after 2352 steps, step: 0.24571E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1287305719E-03 after 2353 steps, step: 0.38114E-04 mylbfgs> Energy and RMS force= -1046.325072 0.9160615338E-04 after 2354 steps, step: 0.20261E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1238343975E-03 after 2355 steps, step: 0.94411E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1682226239E-03 after 2356 steps, step: 0.12806E-03 mylbfgs> Energy and RMS force= -1046.325072 0.2983384648E-03 after 2357 steps, step: 0.30481E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1050166618E-03 after 2358 steps, step: 0.32933E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1026111547E-03 after 2359 steps, step: 0.18277E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1289006474E-03 after 2360 steps, step: 0.47638E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3249405494E-03 after 2361 steps, step: 0.12368E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1058749463E-03 after 2362 steps, step: 0.36491E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8237121831E-04 after 2363 steps, step: 0.42170E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1043908515E-03 after 2364 steps, step: 0.67177E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1379735994E-03 after 2365 steps, step: 0.92773E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2352788482E-03 after 2366 steps, step: 0.15111E-03 mylbfgs> Energy and RMS force= -1046.325073 0.8414719128E-04 after 2367 steps, step: 0.38067E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8473907442E-04 after 2368 steps, step: 0.26231E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1049923791E-03 after 2369 steps, step: 0.33980E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2038632352E-03 after 2370 steps, step: 0.89588E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1033843717E-03 after 2371 steps, step: 0.79380E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8207341437E-04 after 2372 steps, step: 0.58137E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1161782689E-03 after 2373 steps, step: 0.89895E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1714697529E-03 after 2374 steps, step: 0.77135E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1153900914E-03 after 2375 steps, step: 0.31942E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9719763984E-04 after 2376 steps, step: 0.58847E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1280015887E-03 after 2377 steps, step: 0.37984E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1147958899E-03 after 2378 steps, step: 0.55178E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2370393925E-03 after 2379 steps, step: 0.15938E-03 mylbfgs> Energy and RMS force= -1046.325073 0.9196407839E-04 after 2380 steps, step: 0.59691E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7817433654E-04 after 2381 steps, step: 0.15215E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9852674277E-04 after 2382 steps, step: 0.54134E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2330696265E-03 after 2383 steps, step: 0.98829E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8612048616E-04 after 2384 steps, step: 0.16752E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5756839338E-04 after 2385 steps, step: 0.23701E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7612017327E-04 after 2386 steps, step: 0.44055E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8283379105E-04 after 2387 steps, step: 0.62655E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3262219018E-03 after 2388 steps, step: 0.12882E-03 mylbfgs> Energy and RMS force= -1046.325073 0.6602136700E-04 after 2389 steps, step: 0.33533E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5060873387E-04 after 2390 steps, step: 0.10002E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6901319168E-04 after 2391 steps, step: 0.33341E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8688284294E-04 after 2392 steps, step: 0.48274E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1910967574E-03 after 2393 steps, step: 0.12631E-03 mylbfgs> Energy and RMS force= -1046.325073 0.6458191045E-04 after 2394 steps, step: 0.21752E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6270514493E-04 after 2395 steps, step: 0.14512E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7996671148E-04 after 2396 steps, step: 0.39275E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2063891607E-03 after 2397 steps, step: 0.83228E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7398493687E-04 after 2398 steps, step: 0.20487E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5256666628E-04 after 2399 steps, step: 0.21162E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6511580351E-04 after 2400 steps, step: 0.33067E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7306473445E-04 after 2401 steps, step: 0.45637E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2503891174E-03 after 2402 steps, step: 0.10385E-03 mylbfgs> Energy and RMS force= -1046.325073 0.4877438467E-04 after 2403 steps, step: 0.31873E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4106717950E-04 after 2404 steps, step: 0.94531E-05 mylbfgs> Energy and RMS force= -1046.325073 0.5368794334E-04 after 2405 steps, step: 0.24329E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1058080858E-03 after 2406 steps, step: 0.38417E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5410131061E-04 after 2407 steps, step: 0.28742E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4227426569E-04 after 2408 steps, step: 0.28051E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5457026026E-04 after 2409 steps, step: 0.28706E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9287405960E-04 after 2410 steps, step: 0.44503E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5165423277E-04 after 2411 steps, step: 0.17488E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4575790733E-04 after 2412 steps, step: 0.21604E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5658343755E-04 after 2413 steps, step: 0.22695E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9483900037E-04 after 2414 steps, step: 0.47108E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5164795332E-04 after 2415 steps, step: 0.24851E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4883163550E-04 after 2416 steps, step: 0.27208E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5819392702E-04 after 2417 steps, step: 0.30556E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1170160506E-03 after 2418 steps, step: 0.58041E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5159937473E-04 after 2419 steps, step: 0.21504E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4192574890E-04 after 2420 steps, step: 0.18478E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4957703159E-04 after 2421 steps, step: 0.24293E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6977591653E-04 after 2422 steps, step: 0.39218E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6646511302E-04 after 2423 steps, step: 0.54825E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4341512881E-04 after 2424 steps, step: 0.18225E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5084977596E-04 after 2425 steps, step: 0.26867E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6124573134E-04 after 2426 steps, step: 0.24420E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5510000252E-04 after 2427 steps, step: 0.50589E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9472781802E-04 after 2428 steps, step: 0.46247E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4593356913E-04 after 2429 steps, step: 0.11384E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4209856300E-04 after 2430 steps, step: 0.15325E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4962792309E-04 after 2431 steps, step: 0.25052E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1091610526E-03 after 2432 steps, step: 0.50633E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4434599593E-04 after 2433 steps, step: 0.25012E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3634911077E-04 after 2434 steps, step: 0.19204E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4888525899E-04 after 2435 steps, step: 0.31685E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7112543691E-04 after 2436 steps, step: 0.40777E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5764694251E-04 after 2437 steps, step: 0.54348E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4079526850E-04 after 2438 steps, step: 0.18318E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5237985519E-04 after 2439 steps, step: 0.28356E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5799078151E-04 after 2440 steps, step: 0.20434E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4713330796E-04 after 2441 steps, step: 0.31574E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8140819089E-04 after 2442 steps, step: 0.57613E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4239774069E-04 after 2443 steps, step: 0.12136E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3999100949E-04 after 2444 steps, step: 0.91647E-05 mylbfgs> Energy and RMS force= -1046.325073 0.4543732971E-04 after 2445 steps, step: 0.24631E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9994455336E-04 after 2446 steps, step: 0.39255E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4035245429E-04 after 2447 steps, step: 0.10188E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2970465886E-04 after 2448 steps, step: 0.14684E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3945952784E-04 after 2449 steps, step: 0.24128E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4357356329E-04 after 2450 steps, step: 0.31666E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1416274065E-03 after 2451 steps, step: 0.70803E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3625778314E-04 after 2452 steps, step: 0.98048E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2662318168E-04 after 2453 steps, step: 0.83951E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3618567093E-04 after 2454 steps, step: 0.18567E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4177701036E-04 after 2455 steps, step: 0.27153E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1687320496E-03 after 2456 steps, step: 0.75004E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3223713243E-04 after 2457 steps, step: 0.17850E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2616651703E-04 after 2458 steps, step: 0.53209E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3656976845E-04 after 2459 steps, step: 0.21456E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6263984364E-04 after 2460 steps, step: 0.30968E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4415248989E-04 after 2461 steps, step: 0.42151E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3399698150E-04 after 2462 steps, step: 0.27157E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7043495628E-04 after 2463 steps, step: 0.45760E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4550284823E-04 after 2464 steps, step: 0.14724E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3947753951E-04 after 2465 steps, step: 0.11211E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4369832724E-04 after 2466 steps, step: 0.41248E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7965445096E-04 after 2467 steps, step: 0.39828E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4034462727E-04 after 2468 steps, step: 0.70522E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3083281926E-04 after 2469 steps, step: 0.16751E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3847140890E-04 after 2470 steps, step: 0.21856E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4011822298E-04 after 2471 steps, step: 0.32190E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1643620289E-03 after 2472 steps, step: 0.72514E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3625196617E-04 after 2473 steps, step: 0.11588E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2590928100E-04 after 2474 steps, step: 0.55981E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3449104211E-04 after 2475 steps, step: 0.24569E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4069677923E-04 after 2476 steps, step: 0.31628E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1504096710E-03 after 2477 steps, step: 0.89800E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3113986234E-04 after 2478 steps, step: 0.17833E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2598279569E-04 after 2479 steps, step: 0.71520E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3530379142E-04 after 2480 steps, step: 0.25446E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7902418694E-04 after 2481 steps, step: 0.34254E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3469815373E-04 after 2482 steps, step: 0.16478E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2616286093E-04 after 2483 steps, step: 0.19759E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3128129491E-04 after 2484 steps, step: 0.20515E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4815960966E-04 after 2485 steps, step: 0.33760E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4478661302E-04 after 2486 steps, step: 0.43017E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2420556861E-04 after 2487 steps, step: 0.73032E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2792661622E-04 after 2488 steps, step: 0.89354E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3455013949E-04 after 2489 steps, step: 0.13783E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4252446393E-04 after 2490 steps, step: 0.33895E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2899827103E-04 after 2491 steps, step: 0.20490E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2689173658E-04 after 2492 steps, step: 0.15503E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3082870733E-04 after 2493 steps, step: 0.19739E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5015154666E-04 after 2494 steps, step: 0.29757E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2739942470E-04 after 2495 steps, step: 0.99482E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2461052376E-04 after 2496 steps, step: 0.11216E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2986657148E-04 after 2497 steps, step: 0.12100E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5409519053E-04 after 2498 steps, step: 0.30706E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2559671930E-04 after 2499 steps, step: 0.12643E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2403994023E-04 after 2500 steps, step: 0.11150E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2935171482E-04 after 2501 steps, step: 0.14856E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4764225675E-04 after 2502 steps, step: 0.24972E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2911819690E-04 after 2503 steps, step: 0.22325E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2264084743E-04 after 2504 steps, step: 0.88404E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3303064028E-04 after 2505 steps, step: 0.13570E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3606928819E-04 after 2506 steps, step: 0.14412E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2909818039E-04 after 2507 steps, step: 0.18233E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4775771721E-04 after 2508 steps, step: 0.33721E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2851598472E-04 after 2509 steps, step: 0.13312E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2558079189E-04 after 2510 steps, step: 0.48043E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3334368031E-04 after 2511 steps, step: 0.19912E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5475822603E-04 after 2512 steps, step: 0.25459E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2966089343E-04 after 2513 steps, step: 0.53745E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2375044395E-04 after 2514 steps, step: 0.16771E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2737321563E-04 after 2515 steps, step: 0.19640E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3351320435E-04 after 2516 steps, step: 0.33778E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8372175456E-04 after 2517 steps, step: 0.64444E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2211003662E-04 after 2518 steps, step: 0.16098E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2033923216E-04 after 2519 steps, step: 0.50228E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2677781443E-04 after 2520 steps, step: 0.12591E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5863636505E-04 after 2521 steps, step: 0.26553E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2776124043E-04 after 2522 steps, step: 0.22611E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2145656731E-04 after 2523 steps, step: 0.22836E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2578123808E-04 after 2524 steps, step: 0.23851E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4908112567E-04 after 2525 steps, step: 0.33870E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2340935936E-04 after 2526 steps, step: 0.13214E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1836744359E-04 after 2527 steps, step: 0.71146E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2223912294E-04 after 2528 steps, step: 0.86082E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4475928331E-04 after 2529 steps, step: 0.17992E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2230669095E-04 after 2530 steps, step: 0.98329E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1857557225E-04 after 2531 steps, step: 0.14429E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2093450489E-04 after 2532 steps, step: 0.14531E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2990732678E-04 after 2533 steps, step: 0.21265E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3711468773E-04 after 2534 steps, step: 0.31925E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1797954708E-04 after 2535 steps, step: 0.61063E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2005249858E-04 after 2536 steps, step: 0.66018E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2367122473E-04 after 2537 steps, step: 0.89929E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6182669974E-04 after 2538 steps, step: 0.30606E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1961543165E-04 after 2539 steps, step: 0.11322E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1591033239E-04 after 2540 steps, step: 0.97504E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2115195539E-04 after 2541 steps, step: 0.19053E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3499803557E-04 after 2542 steps, step: 0.23640E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2184045163E-04 after 2543 steps, step: 0.22047E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1655542146E-04 after 2544 steps, step: 0.84668E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2726682619E-04 after 2545 steps, step: 0.10906E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2776930256E-04 after 2546 steps, step: 0.10028E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2173716523E-04 after 2547 steps, step: 0.10889E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2904985433E-04 after 2548 steps, step: 0.35254E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2686374634E-04 after 2549 steps, step: 0.13043E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2435647105E-04 after 2550 steps, step: 0.61492E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3829489551E-04 after 2551 steps, step: 0.30511E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3811366013E-04 after 2552 steps, step: 0.20643E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2121629572E-04 after 2553 steps, step: 0.55022E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1636301920E-04 after 2554 steps, step: 0.93565E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2146452616E-04 after 2555 steps, step: 0.17876E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2656780705E-04 after 2556 steps, step: 0.26862E-04 mylbfgs> Energy and RMS force= -1046.325074 0.6110040349E-04 after 2557 steps, step: 0.59031E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1621055883E-04 after 2558 steps, step: 0.15067E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1542035064E-04 after 2559 steps, step: 0.44485E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2086892922E-04 after 2560 steps, step: 0.97190E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4600400363E-04 after 2561 steps, step: 0.23109E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2070417087E-04 after 2562 steps, step: 0.16193E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1576536986E-04 after 2563 steps, step: 0.16162E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1936849265E-04 after 2564 steps, step: 0.16825E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3199849838E-04 after 2565 steps, step: 0.22728E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2148214420E-04 after 2566 steps, step: 0.20455E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1625864177E-04 after 2567 steps, step: 0.65446E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2796016378E-04 after 2568 steps, step: 0.13486E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2755956643E-04 after 2569 steps, step: 0.94208E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2175105616E-04 after 2570 steps, step: 0.97275E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2853085187E-04 after 2571 steps, step: 0.38961E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2981059950E-04 after 2572 steps, step: 0.14713E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2016103118E-04 after 2573 steps, step: 0.27771E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1558007277E-04 after 2574 steps, step: 0.13900E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1740486537E-04 after 2575 steps, step: 0.87754E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4388997090E-04 after 2576 steps, step: 0.33910E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1406257329E-04 after 2577 steps, step: 0.71744E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1233061395E-04 after 2578 steps, step: 0.36253E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1603387774E-04 after 2579 steps, step: 0.92020E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3968588860E-04 after 2580 steps, step: 0.19351E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1369579261E-04 after 2581 steps, step: 0.46654E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1023058701E-04 after 2582 steps, step: 0.58858E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1329362497E-04 after 2583 steps, step: 0.88720E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1538810523E-04 after 2584 steps, step: 0.11027E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4942095680E-04 after 2585 steps, step: 0.26119E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1218317002E-04 after 2586 steps, step: 0.65683E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9829531257E-05 after 2587 steps, step: 0.35151E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1383018241E-04 after 2588 steps, step: 0.71682E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2305367960E-04 after 2589 steps, step: 0.10018E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1540113144E-04 after 2590 steps, step: 0.13453E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1293941834E-04 after 2591 steps, step: 0.13511E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2365849444E-04 after 2592 steps, step: 0.19852E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1799525100E-04 after 2593 steps, step: 0.93483E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1509237663E-04 after 2594 steps, step: 0.65302E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1977595404E-04 after 2595 steps, step: 0.12848E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2191895899E-04 after 2596 steps, step: 0.11475E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1406663299E-04 after 2597 steps, step: 0.27917E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1163389162E-04 after 2598 steps, step: 0.12086E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1287460945E-04 after 2599 steps, step: 0.82086E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2617592583E-04 after 2600 steps, step: 0.21128E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1047779331E-04 after 2601 steps, step: 0.33623E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9579556556E-05 after 2602 steps, step: 0.42606E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1140559009E-04 after 2603 steps, step: 0.60077E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2849341513E-04 after 2604 steps, step: 0.11369E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1133605454E-04 after 2605 steps, step: 0.27598E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8212667791E-05 after 2606 steps, step: 0.57233E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1041297055E-04 after 2607 steps, step: 0.75918E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1219749204E-04 after 2608 steps, step: 0.93740E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3809209260E-04 after 2609 steps, step: 0.22460E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9855430490E-05 after 2610 steps, step: 0.61779E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8106640761E-05 after 2611 steps, step: 0.32264E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1057090015E-04 after 2612 steps, step: 0.56837E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1575823457E-04 after 2613 steps, step: 0.89714E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1344876261E-04 after 2614 steps, step: 0.15400E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9062076663E-05 after 2615 steps, step: 0.64827E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1171942884E-04 after 2616 steps, step: 0.96398E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1541333435E-04 after 2617 steps, step: 0.64657E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1115366731E-04 after 2618 steps, step: 0.57085E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1417270019E-04 after 2619 steps, step: 0.10614E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1393866456E-04 after 2620 steps, step: 0.65638E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1047614653E-04 after 2621 steps, step: 0.23562E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9729553612E-05 after 2622 steps, step: 0.98239E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1382869439E-04 after 2623 steps, step: 0.72614E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1117949082E-04 after 2624 steps, step: 0.52064E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1257007999E-04 after 2625 steps, step: 0.14728E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1413771514E-04 after 2626 steps, step: 0.62796E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1019623675E-04 after 2627 steps, step: 0.20263E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8401636527E-05 after 2628 steps, step: 0.88944E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1182207515E-04 after 2629 steps, step: 0.80381E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1045508708E-04 after 2630 steps, step: 0.14560E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2101528362E-04 after 2631 steps, step: 0.13840E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9264331539E-05 after 2632 steps, step: 0.46606E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8175465339E-05 after 2633 steps, step: 0.41896E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9847490010E-05 after 2634 steps, step: 0.46343E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2260256064E-04 after 2635 steps, step: 0.10672E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9282710084E-05 after 2636 steps, step: 0.57511E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6940903573E-05 after 2637 steps, step: 0.58271E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8120067808E-05 after 2638 steps, step: 0.71518E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1444646321E-04 after 2639 steps, step: 0.75558E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7490864614E-05 after 2640 steps, step: 0.58034E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5849331716E-05 after 2641 steps, step: 0.33467E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8317565967E-05 after 2642 steps, step: 0.42521E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1217190474E-04 after 2643 steps, step: 0.53878E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6968914214E-05 after 2644 steps, step: 0.23535E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6430612853E-05 after 2645 steps, step: 0.59124E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7320901224E-05 after 2646 steps, step: 0.40506E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1925974635E-04 after 2647 steps, step: 0.10961E-04 mylbfgs> Energy and RMS force= -1046.325074 0.6700036485E-05 after 2648 steps, step: 0.27850E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5825575272E-05 after 2649 steps, step: 0.22349E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7563960323E-05 after 2650 steps, step: 0.40091E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1335097113E-04 after 2651 steps, step: 0.70098E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8309362423E-05 after 2652 steps, step: 0.65072E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6590858156E-05 after 2653 steps, step: 0.69165E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1125432652E-04 after 2654 steps, step: 0.89054E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8269796212E-05 after 2655 steps, step: 0.43230E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7226466241E-05 after 2656 steps, step: 0.33573E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9408918091E-05 after 2657 steps, step: 0.57365E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1127965213E-04 after 2658 steps, step: 0.63219E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6819939591E-05 after 2659 steps, step: 0.15806E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6095035318E-05 after 2660 steps, step: 0.47579E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6867877324E-05 after 2661 steps, step: 0.38940E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1714959871E-04 after 2662 steps, step: 0.10289E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5803347549E-05 after 2663 steps, step: 0.19279E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5067321937E-05 after 2664 steps, step: 0.11236E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6466932740E-05 after 2665 steps, step: 0.28197E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1169115499E-04 after 2666 steps, step: 0.54166E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6741419939E-05 after 2667 steps, step: 0.50269E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5113079774E-05 after 2668 steps, step: 0.47629E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7472219197E-05 after 2669 steps, step: 0.51378E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8098793717E-05 after 2670 steps, step: 0.53175E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5517974970E-05 after 2671 steps, step: 0.25964E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5868097710E-05 after 2672 steps, step: 0.53231E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7732798548E-05 after 2673 steps, step: 0.38203E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6260313248E-05 after 2674 steps, step: 0.31491E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9264704951E-05 after 2675 steps, step: 0.88237E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7239048016E-05 after 2676 steps, step: 0.33339E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5503991038E-05 after 2677 steps, step: 0.10700E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5071134226E-05 after 2678 steps, step: 0.40895E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9088112523E-05 after 2679 steps, step: 0.43972E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5966924120E-05 after 2680 steps, step: 0.29822E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4550442831E-05 after 2681 steps, step: 0.56836E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5731805134E-05 after 2682 steps, step: 0.28029E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5833404575E-05 after 2683 steps, step: 0.50117E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9473533091E-05 after 2684 steps, step: 0.54710E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4800127080E-05 after 2685 steps, step: 0.23999E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4378653460E-05 after 2686 steps, step: 0.21456E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5048240818E-05 after 2687 steps, step: 0.24211E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1258809328E-04 after 2688 steps, step: 0.62741E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4307031763E-05 after 2689 steps, step: 0.27594E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3503794513E-05 after 2690 steps, step: 0.20093E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4384007036E-05 after 2691 steps, step: 0.33677E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6561943825E-05 after 2692 steps, step: 0.41192E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5254108729E-05 after 2693 steps, step: 0.53383E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3638396972E-05 after 2694 steps, step: 0.17966E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4459591523E-05 after 2695 steps, step: 0.23195E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5475901842E-05 after 2696 steps, step: 0.22151E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4561470231E-05 after 2697 steps, step: 0.40612E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6614752716E-05 after 2698 steps, step: 0.48474E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3985480645E-05 after 2699 steps, step: 0.13866E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3836390624E-05 after 2700 steps, step: 0.16031E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4700616269E-05 after 2701 steps, step: 0.27123E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8364737550E-05 after 2702 steps, step: 0.50649E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3484734799E-05 after 2703 steps, step: 0.11213E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3175425425E-05 after 2704 steps, step: 0.10798E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3959926593E-05 after 2705 steps, step: 0.18781E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5746334310E-05 after 2706 steps, step: 0.30726E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5027262674E-05 after 2707 steps, step: 0.43490E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2964096988E-05 after 2708 steps, step: 0.76777E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3723913234E-05 after 2709 steps, step: 0.14034E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4582980682E-05 after 2710 steps, step: 0.17351E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4921550549E-05 after 2711 steps, step: 0.40677E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4722185321E-05 after 2712 steps, step: 0.26053E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3924293770E-05 after 2713 steps, step: 0.16360E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4146862580E-05 after 2714 steps, step: 0.24069E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6510611028E-05 after 2715 steps, step: 0.35620E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4209181332E-05 after 2716 steps, step: 0.26902E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4142126784E-05 after 2717 steps, step: 0.34076E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5631233350E-05 after 2718 steps, step: 0.32359E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5488594909E-05 after 2719 steps, step: 0.46777E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4765485850E-05 after 2720 steps, step: 0.39415E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4775859563E-05 after 2721 steps, step: 0.36100E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4419508804E-05 after 2722 steps, step: 0.15580E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4363058839E-05 after 2723 steps, step: 0.26820E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7135382060E-05 after 2724 steps, step: 0.45208E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3902795766E-05 after 2725 steps, step: 0.22929E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3683600825E-05 after 2726 steps, step: 0.22560E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4077009750E-05 after 2727 steps, step: 0.26822E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9375222324E-05 after 2728 steps, step: 0.53615E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3562641779E-05 after 2729 steps, step: 0.94878E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2925977929E-05 after 2730 steps, step: 0.79827E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3694710640E-05 after 2731 steps, step: 0.17503E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5023780795E-05 after 2732 steps, step: 0.30562E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6091754627E-05 after 2733 steps, step: 0.61325E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3276375041E-05 after 2734 steps, step: 0.17541E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3812805892E-05 after 2735 steps, step: 0.23163E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4235334695E-05 after 2736 steps, step: 0.25555E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1099373954E-04 after 2737 steps, step: 0.65278E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3122311406E-05 after 2738 steps, step: 0.95604E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2624240175E-05 after 2739 steps, step: 0.91554E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3382841340E-05 after 2740 steps, step: 0.22019E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5508897515E-05 after 2741 steps, step: 0.34019E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3414478371E-05 after 2742 steps, step: 0.40464E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2819205256E-05 after 2743 steps, step: 0.25878E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4546643863E-05 after 2744 steps, step: 0.41968E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4170159768E-05 after 2745 steps, step: 0.22247E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3581377289E-05 after 2746 steps, step: 0.20504E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5347419592E-05 after 2747 steps, step: 0.42385E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4102614935E-05 after 2748 steps, step: 0.25210E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3363810369E-05 after 2749 steps, step: 0.10524E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4022443403E-05 after 2750 steps, step: 0.39326E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5693417776E-05 after 2751 steps, step: 0.28244E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3533871445E-05 after 2752 steps, step: 0.61387E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2786737946E-05 after 2753 steps, step: 0.22990E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3071395075E-05 after 2754 steps, step: 0.18440E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5043723506E-05 after 2755 steps, step: 0.46801E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5683187770E-05 after 2756 steps, step: 0.63410E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2512234447E-05 after 2757 steps, step: 0.11873E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2599440918E-05 after 2758 steps, step: 0.95108E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3361426009E-05 after 2759 steps, step: 0.17642E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7885519278E-05 after 2760 steps, step: 0.43317E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2619485268E-05 after 2761 steps, step: 0.14517E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2151730992E-05 after 2762 steps, step: 0.13207E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2634067527E-05 after 2763 steps, step: 0.21945E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3344146425E-05 after 2764 steps, step: 0.30771E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6160918589E-05 after 2765 steps, step: 0.50933E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2044567531E-05 after 2766 steps, step: 0.10809E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1963475989E-05 after 2767 steps, step: 0.72717E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2637950257E-05 after 2768 steps, step: 0.10733E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4610989726E-05 after 2769 steps, step: 0.23773E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2709146529E-05 after 2770 steps, step: 0.27360E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2070425052E-05 after 2771 steps, step: 0.20127E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3171564569E-05 after 2772 steps, step: 0.28968E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3749870034E-05 after 2773 steps, step: 0.22061E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2821865972E-05 after 2774 steps, step: 0.12242E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3496944372E-05 after 2775 steps, step: 0.26603E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3622674217E-05 after 2776 steps, step: 0.12746E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2571315563E-05 after 2777 steps, step: 0.57107E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1877470299E-05 after 2778 steps, step: 0.27204E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2268352346E-05 after 2779 steps, step: 0.13496E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1936898546E-05 after 2780 steps, step: 0.24760E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4583801574E-05 after 2781 steps, step: 0.20109E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1783223560E-05 after 2782 steps, step: 0.54233E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1364719114E-05 after 2783 steps, step: 0.65456E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1666378211E-05 after 2784 steps, step: 0.10368E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2117766137E-05 after 2785 steps, step: 0.18119E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4313257126E-05 after 2786 steps, step: 0.36261E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1303547339E-05 after 2787 steps, step: 0.55185E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1200846575E-05 after 2788 steps, step: 0.35810E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1561887832E-05 after 2789 steps, step: 0.73299E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3396744492E-05 after 2790 steps, step: 0.12736E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1509889423E-05 after 2791 steps, step: 0.63037E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1201859350E-05 after 2792 steps, step: 0.66309E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1487193487E-05 after 2793 steps, step: 0.86544E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2069656089E-05 after 2794 steps, step: 0.14979E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2487129373E-05 after 2795 steps, step: 0.26499E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1119408243E-05 after 2796 steps, step: 0.35474E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1234584116E-05 after 2797 steps, step: 0.45617E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1512903138E-05 after 2798 steps, step: 0.63830E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3595276843E-05 after 2799 steps, step: 0.18536E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1305856928E-05 after 2800 steps, step: 0.70535E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1047262685E-05 after 2801 steps, step: 0.54506E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1325589194E-05 after 2802 steps, step: 0.87283E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1775290571E-05 after 2803 steps, step: 0.11501E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2377974649E-05 after 2804 steps, step: 0.20092E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1208773605E-05 after 2805 steps, step: 0.44725E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1283336698E-05 after 2806 steps, step: 0.61671E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1535055290E-05 after 2807 steps, step: 0.66905E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2813861430E-05 after 2808 steps, step: 0.16719E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1198549954E-05 after 2809 steps, step: 0.63660E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1068612112E-05 after 2810 steps, step: 0.61008E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1236576666E-05 after 2811 steps, step: 0.70720E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1911134811E-05 after 2812 steps, step: 0.10785E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1449780602E-05 after 2813 steps, step: 0.12602E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1048171881E-05 after 2814 steps, step: 0.38551E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1409482217E-05 after 2815 steps, step: 0.64764E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1794009668E-05 after 2816 steps, step: 0.88284E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1571692944E-05 after 2817 steps, step: 0.14318E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3421663046E-05 after 2818 steps, step: 0.26152E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1305187810E-05 after 2819 steps, step: 0.43017E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1158628075E-05 after 2820 steps, step: 0.27914E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1437682144E-05 after 2821 steps, step: 0.87090E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2684188662E-05 after 2822 steps, step: 0.13637E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1291194569E-05 after 2823 steps, step: 0.81114E-06 mylbfgs> Energy and RMS force= -1046.325074 0.9760856977E-06 after 2824 steps, step: 0.80724E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0007188582 mylbfgs> Final energy is -1046.3250735724819 Minus side of path: 2825 steps. Energy= -1046.325074 time= 132.83 path> number of entries in EofS file= 6059 Frames will be dumped to points.path.xyz with probability 0.0619/ 0.0708 steps on the plus/minus sides Transition state will be frame number 133 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1037.2666150 2.8698 -1034.3968373 11.928 -1046.3250736 148.724 67.841 2.266 196.864 Elapsed time= 415.58 OPTIM> # of energy calls= 64 time= 2.22 %= 0.5 OPTIM> # of energy+gradient calls= 9156 time= 314.54 %= 75.7 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0