OPTIM version 24179, 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 38 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 200 maximum tangent space steps= 3 or 25 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= 100 RMS < 0.0010 and |% change|< 50. fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 1 fetchz> 114 Cartesian coordinates will be optimised for 38 Lennard-Jones+Axilrod-Teller atoms fetchz> Axilrod-Teller Z*= 0.00000000 fetchz> Scaling steps according to trust radius= 0.20000 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> RMS convergence reset to the LBFGS convergence limit fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-02 maximum steps= 5000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09 fetchz> Number of updates in LBFGS= 10 fetchz> Number of updates in XLBFGS= 10 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= 0.2000 fetchz> Maximum step size in XLBFGS= 0.2000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Convergence criteria: EF step< 0.10000000E-03 RMS force< 0.10000000E-02 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> Initial maximum for EF/SD steps= 0.10000000 fetchz> Maximum value for maximum allowed EF/SD steps= 0.20000000 fetchz> Minimum value for maximum allowed EF/SD steps= 0.01000000 fetchz> Value of pushoff from stationary points of the wrong index= 0.02000000 fetchz> A pushoff from stationary points of the wrong index may be applied when the RMS force < 0.00001000 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.98494 0.99195 0.99242 60.65950 60.68839 61.12009 symmetry> The full molecular point group is C s . symmetry> The largest Abelian subgroup of the full molecular point group is C s . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 2 OPTIM> Using translational/rotational ev shift= 1000000.000 geopt> setting random initial vector for eigenvector BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -164.6634376349 potential> RMS force: 17.3201598214 |gradient|=184.9287018 xmylbfgs> Eigenvalue and RMS= 216.0094772 49.16412437 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 185.2451191 34.78035297 16.60737850 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 160.6890419 35.19895200 15.28173728 after 2 steps, step: 0.0915483038 xmylbfgs> Eigenvalue, RMS, % change= 116.0367392 29.08692724 38.48117671 after 3 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 84.13198941 26.02942606 37.92225768 after 4 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 58.50847805 21.14603199 43.79452725 after 5 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 37.41587886 17.50521826 56.37338965 after 6 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 19.20899064 15.10507904 94.78315947 after 7 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.090380147 13.96400889 521.5737133 after 8 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -11.42516186 13.48729054 127.0488960 after 9 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -24.55025916 12.91707482 53.46215376 after 10 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -36.27796377 12.13159465 32.32735081 after 11 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -45.75369402 9.065813527 20.71030647 after 12 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -51.76894322 22.35379641 11.61941663 after 13 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -57.86435594 11.34634745 10.53396796 after 14 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -60.96695776 3.556709131 5.088989081 after 15 steps, step: 0.1883142918 xmylbfgs> Eigenvalue, RMS, % change= -61.54216689 1.213803177 0.9346585559 after 16 steps, step: 0.0808488586 xmylbfgs> Eigenvalue, RMS, % change= -61.68225090 1.019125950 0.2271058690 after 17 steps, step: 0.0355689312 xmylbfgs> Eigenvalue, RMS, % change= -61.84244231 0.9196603916 0.2590314985 after 18 steps, step: 0.0358676436 xmylbfgs> Eigenvalue, RMS, % change= -61.89123462 1.709944301 0.7883558352E-01 after 19 steps, step: 0.0537002645 xmylbfgs> Eigenvalue, RMS, % change= -61.99446537 0.3326892111 0.1665160688 after 20 steps, step: 0.0152054741 xmylbfgs> Eigenvalue, RMS, % change= -62.00603207 0.2399596607 0.1865414934E-01 after 21 steps, step: 0.0090546690 xmylbfgs> Eigenvalue, RMS, % change= -62.01951965 0.2118127446 0.2174731299E-01 after 22 steps, step: 0.0106201903 xmylbfgs> Eigenvalue, RMS, % change= -62.02261730 0.3134170240 0.4994393697E-02 after 23 steps, step: 0.0083251326 xmylbfgs> Eigenvalue, RMS, % change= -62.02528570 0.4753362656E-01 0.4302117405E-02 after 24 steps, step: 0.0033563602 xmylbfgs> Eigenvalue, RMS, % change= -62.02550347 0.5637388080E-01 0.3510928981E-03 after 25 steps, step: 0.0019303847 xmylbfgs> Eigenvalue, RMS, % change= -62.02526811 0.2249440729 0.3794585384E-03 after 26 steps, step: 0.0017114845 xmylbfgs> Eigenvalue, RMS, % change= -62.02561886 0.3712355218E-01 0.5654958750E-03 after 27 steps, step: 0.0010068926 xmylbfgs> Eigenvalue, RMS, % change= -62.02564668 0.2649534740E-01 0.4486023930E-04 after 28 steps, step: 0.0001507614 xmylbfgs> Eigenvalue, RMS, % change= -62.02573292 0.2313933359E-01 0.1390253083E-03 after 29 steps, step: 0.0007223030 xmylbfgs> Eigenvalue, RMS, % change= -62.02576179 0.1497683762E-01 0.4655558585E-04 after 30 steps, step: 0.0002883652 xmylbfgs> Eigenvalue, RMS, % change= -62.02578322 0.7247047038E-02 0.3455009804E-04 after 31 steps, step: 0.0004091879 xmylbfgs> Eigenvalue, RMS, % change= -62.02578720 0.4851320259E-02 0.6415137155E-05 after 32 steps, step: 0.0001209710 xmylbfgs> Eigenvalue, RMS, % change= -62.02578882 0.2748309954E-02 0.2611877202E-05 after 33 steps, step: 0.0000587973 xmylbfgs> Eigenvalue, RMS, % change= -62.02578973 0.1862740125E-02 0.1466317004E-05 after 34 steps, step: 0.0000858307 xmylbfgs> Eigenvalue, RMS, % change= -62.02578984 0.1626338245E-02 0.1832896252E-06 after 35 steps, step: 0.0000330334 xmylbfgs> Eigenvalue, RMS, % change= -62.02578996 0.7165512826E-03 0.1832896248E-06 after 36 steps, step: 0.0000182385 xmylbfgs> Smallest eigenvalue converged in 36 steps. Eigenvalue= -62.0257900 RMS force= 0.0007166 % change= 0.18329E-06 xmylbfgs> Diagonal inverse Hessian elements are now 0.0006437862 beig> Overlap with previous vector= 0.0632859 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.708384E+00 -0.620258E+02 -0.114193E-01 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -164.6593495 17.29582264 after 0 steps mylbfgs> Energy and RMS force= -172.1090771 3.277433094 after 1 steps, step: 0.10000 mylbfgs> Energy and RMS force= -172.7938225 2.342455581 after 2 steps, step: 0.23166E-01 mylbfgs> Energy and RMS force= -173.7550710 0.5902459241 after 3 steps, step: 0.67387E-01 bfgsts> RMS grad= 0.6057557 subspace grad= 0.5902459 unscaled EF step length= 0.0114193 BFGSTS> Beginning of optimization cycle 2. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 95.46908856 17.55577481 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 78.83566840 13.92070576 21.09885093 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 54.96885859 8.952014061 43.41878370 after 2 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 40.34742099 6.875623168 36.23884065 after 3 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 30.53443152 6.425470094 32.13745594 after 4 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 22.95715194 5.423438110 33.00618297 after 5 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 17.74114850 4.419633541 29.40059628 after 6 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 14.60346672 2.878401655 21.48586930 after 7 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 13.34632452 0.8001214162 9.419388835 after 8 steps, step: 0.1589905654 xmylbfgs> Eigenvalue, RMS, % change= 13.20310437 0.6295382190 1.084746016 after 9 steps, step: 0.0362119677 xmylbfgs> Eigenvalue, RMS, % change= 13.02854167 0.7538242927 1.339848347 after 10 steps, step: 0.0582426029 xmylbfgs> Eigenvalue, RMS, % change= 12.86563759 1.116220772 1.266195209 after 11 steps, step: 0.0789577472 xmylbfgs> Eigenvalue, RMS, % change= 12.68214749 0.7613758823 1.446837782 after 12 steps, step: 0.0536711233 xmylbfgs> Eigenvalue, RMS, % change= 12.39984678 0.9432463038 2.276646709 after 13 steps, step: 0.0989426707 xmylbfgs> Eigenvalue, RMS, % change= 12.02658325 1.404628156 3.103654000 after 14 steps, step: 0.1450710145 xmylbfgs> Eigenvalue, RMS, % change= 11.55036617 1.558724162 4.122960908 after 15 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 11.11517645 1.451569876 3.915274948 after 16 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 10.71989450 1.113418395 3.687367855 after 17 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 10.52349546 1.317705448 1.866290944 after 18 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 10.36588466 0.5528072149 1.520476102 after 19 steps, step: 0.0412156857 xmylbfgs> Eigenvalue, RMS, % change= 10.29699015 0.5530427724 0.6690742328 after 20 steps, step: 0.0244711149 xmylbfgs> Eigenvalue, RMS, % change= 10.09326485 0.8078603044 2.018428228 after 21 steps, step: 0.0841559897 xmylbfgs> Eigenvalue, RMS, % change= 10.06493179 1.812419069 0.2815027734 after 22 steps, step: 0.1495307312 xmylbfgs> Eigenvalue, RMS, % change= 9.844176958 0.5101745327 2.242491462 after 23 steps, step: 0.0896382241 xmylbfgs> Eigenvalue, RMS, % change= 9.794815810 0.3084688177 0.5039517742 after 24 steps, step: 0.0399801305 xmylbfgs> Eigenvalue, RMS, % change= 9.755758839 0.2814793081 0.4003478523 after 25 steps, step: 0.0602909154 xmylbfgs> Eigenvalue, RMS, % change= 9.720364915 0.6639685826 0.3641213529 after 26 steps, step: 0.0590419376 xmylbfgs> Eigenvalue, RMS, % change= 9.673689391 0.3193352368 0.4824997165 after 27 steps, step: 0.0509039345 xmylbfgs> Eigenvalue, RMS, % change= 9.631073709 0.3035435592 0.4424811079 after 28 steps, step: 0.0348461474 xmylbfgs> Eigenvalue, RMS, % change= 9.572046849 0.4294875032 0.6166587019 after 29 steps, step: 0.0587828619 eigenvalue increased from 9.5720468494 to 9.588457573 decreasing step to 0.00993707 xmylbfgs> Eigenvalue, RMS, % change= 9.560061073 0.3885530846 0.1253734242 after 30 steps, step: 0.0099370732 xmylbfgs> Eigenvalue, RMS, % change= 9.505893019 0.2532897078 0.5698365722 after 31 steps, step: 0.0716871274 xmylbfgs> Eigenvalue, RMS, % change= 9.493091653 0.3443785808 0.1348492753 after 32 steps, step: 0.0559402109 xmylbfgs> Eigenvalue, RMS, % change= 9.488693053 0.2317417707 0.4635623231E-01 after 33 steps, step: 0.0136313016 xmylbfgs> Eigenvalue, RMS, % change= 9.484975294 0.3704121674E-01 0.3919629129E-01 after 34 steps, step: 0.0100220489 xmylbfgs> Eigenvalue, RMS, % change= 9.484780009 0.2759528608E-01 0.2058936162E-02 after 35 steps, step: 0.0023219211 xmylbfgs> Eigenvalue, RMS, % change= 9.484419195 0.1540069067E-01 0.3804277245E-02 after 36 steps, step: 0.0029727390 xmylbfgs> Eigenvalue, RMS, % change= 9.484446053 0.4900419354E-01 0.2831848614E-03 after 37 steps, step: 0.0035779302 xmylbfgs> Eigenvalue, RMS, % change= 9.484307867 0.1070542695E-01 0.1456999848E-02 after 38 steps, step: 0.0006077501 xmylbfgs> Eigenvalue, RMS, % change= 9.484291780 0.6486697324E-02 0.1696140092E-03 after 39 steps, step: 0.0008577160 xmylbfgs> Eigenvalue, RMS, % change= 9.484273733 0.6873789122E-02 0.1902916976E-03 after 40 steps, step: 0.0015584221 xmylbfgs> Eigenvalue, RMS, % change= 9.484252757 0.8880985690E-02 0.2211583990E-03 after 41 steps, step: 0.0011414795 xmylbfgs> Eigenvalue, RMS, % change= 9.484240223 0.1054471702E-01 0.1321558033E-03 after 42 steps, step: 0.0021531234 xmylbfgs> Eigenvalue, RMS, % change= 9.484229025 0.3041653460E-02 0.1180713107E-03 after 43 steps, step: 0.0009268217 xmylbfgs> Eigenvalue, RMS, % change= 9.484227462 0.2102338092E-02 0.1648203847E-04 after 44 steps, step: 0.0003394179 xmylbfgs> Eigenvalue, RMS, % change= 9.484226013 0.1916378642E-02 0.1528334710E-04 after 45 steps, step: 0.0002417358 xmylbfgs> Eigenvalue, RMS, % change= 9.484225188 0.2364158923E-02 0.8690531457E-05 after 46 steps, step: 0.0002144130 xmylbfgs> Eigenvalue, RMS, % change= 9.484224734 0.1108124155E-02 0.4794776206E-05 after 47 steps, step: 0.0000749586 xmylbfgs> Eigenvalue, RMS, % change= 9.484224591 0.7432913323E-03 0.1498367587E-05 after 48 steps, step: 0.0000269403 xmylbfgs> Smallest eigenvalue converged in 48 steps. Eigenvalue= 9.4842246 RMS force= 0.0007433 % change= 0.14984E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0011581809 beig> Overlap with previous vector= 0.1853907 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.263525E+00 0.948422E+01 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -173.5137142 0.5904437903 after 0 steps mylbfgs> Energy and RMS force= -173.6143582 0.3143600960 after 1 steps, step: 0.25098E-01 mylbfgs> Energy and RMS force= -173.6548651 0.2204654665 after 2 steps, step: 0.23377E-01 mylbfgs> Energy and RMS force= -173.6662149 0.2216353564 after 3 steps, step: 0.17727E-01 bfgsts> RMS grad= 0.2996522 subspace grad= 0.2216354 unscaled EF step length= 0.0277642 BFGSTS> Beginning of optimization cycle 3. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 9.732537478 3.458209528 after 0 steps eigenvalue increased from 9.7325374782 to 10.15812384 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= 9.404556465 2.700730379 3.487469231 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= 8.758866102 0.7161073024 7.371848775 after 2 steps, step: 0.0427924321 xmylbfgs> Eigenvalue, RMS, % change= 8.691660042 0.5521283872 0.7732246666 after 3 steps, step: 0.0121136039 xmylbfgs> Eigenvalue, RMS, % change= 8.582198262 0.3779311118 1.275451542 after 4 steps, step: 0.0355265343 xmylbfgs> Eigenvalue, RMS, % change= 8.568311273 0.5580932552 0.1620738194 after 5 steps, step: 0.0269224114 xmylbfgs> Eigenvalue, RMS, % change= 8.545767599 0.1508235622 0.2637992823 after 6 steps, step: 0.0072982619 xmylbfgs> Eigenvalue, RMS, % change= 8.543215074 0.7932902694E-01 0.2987780689E-01 after 7 steps, step: 0.0025778800 xmylbfgs> Eigenvalue, RMS, % change= 8.541343504 0.7945980102E-01 0.2191188734E-01 after 8 steps, step: 0.0034437115 xmylbfgs> Eigenvalue, RMS, % change= 8.538391029 0.8742642601E-01 0.3457882858E-01 after 9 steps, step: 0.0069321300 xmylbfgs> Eigenvalue, RMS, % change= 8.537299721 0.2055924216 0.1278282844E-01 after 10 steps, step: 0.0132601384 xmylbfgs> Eigenvalue, RMS, % change= 8.534114869 0.6753588021E-01 0.3731906053E-01 after 11 steps, step: 0.0029595130 xmylbfgs> Eigenvalue, RMS, % change= 8.533107234 0.4650769013E-01 0.1180853395E-01 after 12 steps, step: 0.0024112275 xmylbfgs> Eigenvalue, RMS, % change= 8.532123360 0.4888004611E-01 0.1153141222E-01 after 13 steps, step: 0.0052204808 xmylbfgs> Eigenvalue, RMS, % change= 8.532217379 0.1302938459 0.1101929435E-02 after 14 steps, step: 0.0065647325 xmylbfgs> Eigenvalue, RMS, % change= 8.531272755 0.3621816869E-01 0.1107248545E-01 after 15 steps, step: 0.0012953382 xmylbfgs> Eigenvalue, RMS, % change= 8.531056409 0.2561322020E-01 0.2535981968E-02 after 16 steps, step: 0.0008890128 xmylbfgs> Eigenvalue, RMS, % change= 8.530644976 0.3737221156E-01 0.4822995997E-02 after 17 steps, step: 0.0029695409 xmylbfgs> Eigenvalue, RMS, % change= 8.530104026 0.4799721862E-01 0.6341662352E-02 after 18 steps, step: 0.0043463282 xmylbfgs> Eigenvalue, RMS, % change= 8.529682930 0.1271947700 0.4936831186E-02 after 19 steps, step: 0.0133321498 xmylbfgs> Eigenvalue, RMS, % change= 8.528608589 0.4038555100E-01 0.1259690377E-01 after 20 steps, step: 0.0038833320 xmylbfgs> Eigenvalue, RMS, % change= 8.528331762 0.2067543866E-01 0.3245974214E-02 after 21 steps, step: 0.0011812646 xmylbfgs> Eigenvalue, RMS, % change= 8.528208497 0.9777371139E-02 0.1445379224E-02 after 22 steps, step: 0.0020003461 xmylbfgs> Eigenvalue, RMS, % change= 8.528193860 0.1304168380E-01 0.1716328287E-03 after 23 steps, step: 0.0007068123 xmylbfgs> Eigenvalue, RMS, % change= 8.528182775 0.3337450728E-02 0.1299745441E-03 after 24 steps, step: 0.0002275532 xmylbfgs> Eigenvalue, RMS, % change= 8.528181155 0.2452713118E-02 0.1899628312E-04 after 25 steps, step: 0.0000926133 xmylbfgs> Eigenvalue, RMS, % change= 8.528178853 0.2134227879E-02 0.2699472541E-04 after 26 steps, step: 0.0001600474 xmylbfgs> Eigenvalue, RMS, % change= 8.528178284 0.5187925751E-02 0.6665364743E-05 after 27 steps, step: 0.0002168812 xmylbfgs> Eigenvalue, RMS, % change= 8.528176636 0.2087430696E-02 0.1932956149E-04 after 28 steps, step: 0.0000539268 xmylbfgs> Eigenvalue, RMS, % change= 8.528175726 0.1760492933E-02 0.1066458679E-04 after 29 steps, step: 0.0000824769 xmylbfgs> Eigenvalue, RMS, % change= 8.528174050 0.2780568345E-02 0.1966283576E-04 after 30 steps, step: 0.0002108308 xmylbfgs> Eigenvalue, RMS, % change= 8.528171378 0.3518753841E-02 0.3132723966E-04 after 31 steps, step: 0.0003906130 xmylbfgs> Eigenvalue, RMS, % change= 8.528170383 0.7518360515E-02 0.1166439911E-04 after 32 steps, step: 0.0006954417 xmylbfgs> Eigenvalue, RMS, % change= 8.528167285 0.1917118248E-02 0.3632628470E-04 after 33 steps, step: 0.0002133831 xmylbfgs> Eigenvalue, RMS, % change= 8.528166916 0.7363716694E-03 0.4332492859E-05 after 34 steps, step: 0.0000924462 xmylbfgs> Smallest eigenvalue converged in 34 steps. Eigenvalue= 8.5281669 RMS force= 0.0007364 % change= 0.43325E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0010926576 beig> Overlap with previous vector= 0.9929444 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.218960E+01 0.852817E+01 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -173.0735175 0.1834220616 after 0 steps mylbfgs> Energy and RMS force= -173.0797416 0.8140894764E-01 after 1 steps, step: 0.51579E-02 mylbfgs> Energy and RMS force= -173.0824401 0.5164016714E-01 after 2 steps, step: 0.50567E-02 mylbfgs> Energy and RMS force= -173.0838925 0.4457326526E-01 after 3 steps, step: 0.52812E-02 bfgsts> RMS grad= 0.3439875 subspace grad= 0.0445733 unscaled EF step length= 0.2417442 BFGSTS> Beginning of optimization cycle 4. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 6.552074126 2.359624953 after 0 steps eigenvalue increased from 6.5520741259 to 7.994584251 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= 6.339919565 1.657816277 3.346328899 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= 6.029912839 0.7082379068 5.141147714 after 2 steps, step: 0.0308764526 xmylbfgs> Eigenvalue, RMS, % change= 5.952235881 0.6006399038 1.305004703 after 3 steps, step: 0.0151133784 xmylbfgs> Eigenvalue, RMS, % change= 5.787099155 0.6501561310 2.853531989 after 4 steps, step: 0.0457696493 xmylbfgs> Eigenvalue, RMS, % change= 5.622203332 0.9696445544 2.932939516 after 5 steps, step: 0.0743013783 xmylbfgs> Eigenvalue, RMS, % change= 5.459220461 0.7461201453 2.985460522 after 6 steps, step: 0.0774159755 xmylbfgs> Eigenvalue, RMS, % change= 5.327551492 0.6735328875 2.471472482 after 7 steps, step: 0.0638637147 xmylbfgs> Eigenvalue, RMS, % change= 5.188313992 0.6723952271 2.683675274 after 8 steps, step: 0.0644606084 xmylbfgs> Eigenvalue, RMS, % change= 5.000558701 0.7793745901 3.754686259 after 9 steps, step: 0.1061212814 eigenvalue increased from 5.0005587013 to 5.075268916 decreasing step to 0.01817661 xmylbfgs> Eigenvalue, RMS, % change= 4.961511934 0.6398701580 0.7869933222 after 10 steps, step: 0.0181766066 xmylbfgs> Eigenvalue, RMS, % change= 4.839834162 0.2435767972 2.514089694 after 11 steps, step: 0.0939923557 xmylbfgs> Eigenvalue, RMS, % change= 4.824924559 0.3146719835 0.3090121360 after 12 steps, step: 0.0211266329 xmylbfgs> Eigenvalue, RMS, % change= 4.817508483 0.1740694118 0.1539400848 after 13 steps, step: 0.0094893369 xmylbfgs> Eigenvalue, RMS, % change= 4.814607024 0.9526898894E-01 0.6026366460E-01 after 14 steps, step: 0.0054472248 xmylbfgs> Eigenvalue, RMS, % change= 4.811431722 0.9244291185E-01 0.6599494667E-01 after 15 steps, step: 0.0062428324 xmylbfgs> Eigenvalue, RMS, % change= 4.806942400 0.1164657362 0.9339247942E-01 after 16 steps, step: 0.0093369833 xmylbfgs> Eigenvalue, RMS, % change= 4.802115029 0.1743636780 0.1005259240 after 17 steps, step: 0.0173423770 xmylbfgs> Eigenvalue, RMS, % change= 4.799124582 0.1267058549 0.6231234364E-01 after 18 steps, step: 0.0183268790 xmylbfgs> Eigenvalue, RMS, % change= 4.797382786 0.5516366136E-01 0.3630721413E-01 after 19 steps, step: 0.0037603000 xmylbfgs> Eigenvalue, RMS, % change= 4.796702882 0.4829453421E-01 0.1417440583E-01 after 20 steps, step: 0.0024750491 xmylbfgs> Eigenvalue, RMS, % change= 4.796082465 0.5255421869E-01 0.1293592218E-01 after 21 steps, step: 0.0033345970 xmylbfgs> Eigenvalue, RMS, % change= 4.794946960 0.5672521142E-01 0.2368126581E-01 after 22 steps, step: 0.0072024733 xmylbfgs> Eigenvalue, RMS, % change= 4.794025955 0.7945636867E-01 0.1921152498E-01 after 23 steps, step: 0.0083965452 xmylbfgs> Eigenvalue, RMS, % change= 4.793134252 0.5099561310E-01 0.1860374996E-01 after 24 steps, step: 0.0051730344 xmylbfgs> Eigenvalue, RMS, % change= 4.792503148 0.3369203147E-01 0.1316856846E-01 after 25 steps, step: 0.0039999577 xmylbfgs> Eigenvalue, RMS, % change= 4.792323466 0.4477437071E-01 0.3749372268E-02 after 26 steps, step: 0.0033748316 xmylbfgs> Eigenvalue, RMS, % change= 4.792191021 0.1235771216E-01 0.2763770588E-02 after 27 steps, step: 0.0007670704 xmylbfgs> Eigenvalue, RMS, % change= 4.792176810 0.6010958139E-02 0.2965427879E-03 after 28 steps, step: 0.0003596145 xmylbfgs> Eigenvalue, RMS, % change= 4.792168767 0.4164948590E-02 0.1678434997E-03 after 29 steps, step: 0.0002179476 xmylbfgs> Eigenvalue, RMS, % change= 4.792162144 0.5416705130E-02 0.1381893621E-03 after 30 steps, step: 0.0004081972 xmylbfgs> Eigenvalue, RMS, % change= 4.792161292 0.4813260858E-02 0.1779262489E-04 after 31 steps, step: 0.0001869475 xmylbfgs> Eigenvalue, RMS, % change= 4.792159785 0.8841314362E-03 0.3143364719E-04 after 32 steps, step: 0.0000870278 xmylbfgs> Smallest eigenvalue converged in 32 steps. Eigenvalue= 4.7921598 RMS force= 0.0008841 % change= 0.31434E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0011879778 beig> Overlap with previous vector= 0.8658871 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.311205E+01 0.479216E+01 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -172.3592412 0.2135503750 after 0 steps mylbfgs> Energy and RMS force= -172.3910125 0.2433856828 after 1 steps, step: 0.23200E-01 mylbfgs> Energy and RMS force= -172.4364789 0.2243491419 after 2 steps, step: 0.37988E-01 mylbfgs> Energy and RMS force= -172.4823700 0.3971355917 after 3 steps, step: 0.76085E-01 bfgsts> RMS grad= 0.5583462 subspace grad= 0.3971356 unscaled EF step length= 0.4921259 BFGSTS> Beginning of optimization cycle 5. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 15.52122316 3.747604422 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 13.12266292 2.284293423 18.27799933 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 12.06848196 1.889809313 8.734992180 after 2 steps, step: 0.0894341727 xmylbfgs> Eigenvalue, RMS, % change= 11.61214448 1.691461613 3.929829582 after 3 steps, step: 0.0745342011 xmylbfgs> Eigenvalue, RMS, % change= 11.36595083 0.7317637005 2.166062955 after 4 steps, step: 0.0265587586 xmylbfgs> Eigenvalue, RMS, % change= 11.26421046 0.6028803545 0.9032179344 after 5 steps, step: 0.0222345835 xmylbfgs> Eigenvalue, RMS, % change= 11.15011955 0.6990658450 1.023225883 after 6 steps, step: 0.0322743162 xmylbfgs> Eigenvalue, RMS, % change= 10.94818953 1.175771434 1.844414738 after 7 steps, step: 0.0889282642 xmylbfgs> Eigenvalue, RMS, % change= 10.72677890 0.9905902252 2.064092422 after 8 steps, step: 0.0861390852 xmylbfgs> Eigenvalue, RMS, % change= 10.46307767 0.9965450499 2.520302656 after 9 steps, step: 0.0985365344 xmylbfgs> Eigenvalue, RMS, % change= 10.03901929 1.500058334 4.224101705 after 10 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 9.577524906 1.531087150 4.818514021 after 11 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 9.062913790 1.440003490 5.678208226 after 12 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 8.563207047 1.581402716 5.835509300 after 13 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 8.026843773 1.042613212 6.682119261 after 14 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 7.819840050 1.995505651 2.647160572 after 15 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 7.587266964 0.5445268123 3.065307801 after 16 steps, step: 0.0837998410 xmylbfgs> Eigenvalue, RMS, % change= 7.545337468 0.4131846536 0.5557007423 after 17 steps, step: 0.0153287812 xmylbfgs> Eigenvalue, RMS, % change= 7.463438635 0.3469607032 1.097333771 after 18 steps, step: 0.0357746381 xmylbfgs> Eigenvalue, RMS, % change= 7.444641653 0.9844842169 0.2524900811 after 19 steps, step: 0.0542184031 xmylbfgs> Eigenvalue, RMS, % change= 7.385958099 0.3175713394 0.7945286614 after 20 steps, step: 0.0307729347 xmylbfgs> Eigenvalue, RMS, % change= 7.369752382 0.2267219837 0.2198950089 after 21 steps, step: 0.0122624192 xmylbfgs> Eigenvalue, RMS, % change= 7.350066653 0.2548208132 0.2678306134 after 22 steps, step: 0.0211386447 xmylbfgs> Eigenvalue, RMS, % change= 7.332421063 0.3220886770 0.2406516173 after 23 steps, step: 0.0250675951 xmylbfgs> Eigenvalue, RMS, % change= 7.331262623 0.3715554052 0.1580137712E-01 after 24 steps, step: 0.0234661308 xmylbfgs> Eigenvalue, RMS, % change= 7.323340782 0.8814961257E-01 0.1081725021 after 25 steps, step: 0.0100220843 xmylbfgs> Eigenvalue, RMS, % change= 7.322282897 0.7083419613E-01 0.1444746757E-01 after 26 steps, step: 0.0017415330 xmylbfgs> Eigenvalue, RMS, % change= 7.319882542 0.7803321497E-01 0.3279226758E-01 after 27 steps, step: 0.0056829946 xmylbfgs> Eigenvalue, RMS, % change= 7.318206997 0.7116071026E-01 0.2289556768E-01 after 28 steps, step: 0.0064503090 xmylbfgs> Eigenvalue, RMS, % change= 7.319619328 0.2354195120 0.1929515077E-01 after 29 steps, step: 0.0131376138 xmylbfgs> Eigenvalue, RMS, % change= 7.316676630 0.4481631369E-01 0.4021905953E-01 after 30 steps, step: 0.0040538237 xmylbfgs> Eigenvalue, RMS, % change= 7.316370130 0.3901313870E-01 0.4189231942E-02 after 31 steps, step: 0.0009442279 xmylbfgs> Eigenvalue, RMS, % change= 7.315268590 0.5634362855E-01 0.1505809635E-01 after 32 steps, step: 0.0066560362 xmylbfgs> Eigenvalue, RMS, % change= 7.314912267 0.1157193696 0.4871185848E-02 after 33 steps, step: 0.0074735387 xmylbfgs> Eigenvalue, RMS, % change= 7.314141783 0.4624126749E-01 0.1053416988E-01 after 34 steps, step: 0.0018377553 xmylbfgs> Eigenvalue, RMS, % change= 7.313713752 0.3328310817E-01 0.5852443212E-02 after 35 steps, step: 0.0028459646 xmylbfgs> Eigenvalue, RMS, % change= 7.313342110 0.4246026021E-01 0.5081702277E-02 after 36 steps, step: 0.0034745844 xmylbfgs> Eigenvalue, RMS, % change= 7.312649444 0.4665446966E-01 0.9472154871E-02 after 37 steps, step: 0.0062032386 xmylbfgs> Eigenvalue, RMS, % change= 7.313705339 0.1899673271 0.1443720902E-01 after 38 steps, step: 0.0104955662 xmylbfgs> Eigenvalue, RMS, % change= 7.311935718 0.2863573536E-01 0.2420181143E-01 after 39 steps, step: 0.0024009636 xmylbfgs> Eigenvalue, RMS, % change= 7.311846616 0.1580780233E-01 0.1218598580E-02 after 40 steps, step: 0.0006431309 xmylbfgs> Eigenvalue, RMS, % change= 7.311757969 0.1393583367E-01 0.1212393956E-02 after 41 steps, step: 0.0012306044 xmylbfgs> Eigenvalue, RMS, % change= 7.311719713 0.2456694943E-01 0.5232096195E-03 after 42 steps, step: 0.0011809540 xmylbfgs> Eigenvalue, RMS, % change= 7.311674295 0.1206474811E-01 0.6211695138E-03 after 43 steps, step: 0.0005716101 xmylbfgs> Eigenvalue, RMS, % change= 7.311641269 0.7766776593E-02 0.4516910108E-03 after 44 steps, step: 0.0008237054 xmylbfgs> Eigenvalue, RMS, % change= 7.311625353 0.7630515434E-02 0.2176828887E-03 after 45 steps, step: 0.0004501182 xmylbfgs> Eigenvalue, RMS, % change= 7.311627002 0.2402919962E-01 0.2254572268E-04 after 46 steps, step: 0.0012645409 xmylbfgs> Eigenvalue, RMS, % change= 7.311598495 0.4766152227E-02 0.3898870347E-03 after 47 steps, step: 0.0002750581 xmylbfgs> Eigenvalue, RMS, % change= 7.311594970 0.3913910528E-02 0.4820141137E-04 after 48 steps, step: 0.0001145361 xmylbfgs> Eigenvalue, RMS, % change= 7.311587353 0.3633222843E-02 0.1041773525E-03 after 49 steps, step: 0.0003545144 xmylbfgs> Eigenvalue, RMS, % change= 7.311581385 0.4156587211E-02 0.8163157416E-04 after 50 steps, step: 0.0004312641 xmylbfgs> Eigenvalue, RMS, % change= 7.311584028 0.1020017623E-01 0.3615111263E-04 after 51 steps, step: 0.0006117532 xmylbfgs> Eigenvalue, RMS, % change= 7.311577747 0.2094860802E-02 0.8590755650E-04 after 52 steps, step: 0.0002233616 xmylbfgs> Eigenvalue, RMS, % change= 7.311577036 0.1758059534E-02 0.9718050323E-05 after 53 steps, step: 0.0000439267 xmylbfgs> Eigenvalue, RMS, % change= 7.311574223 0.2633999999E-02 0.3848349409E-04 after 54 steps, step: 0.0002954755 xmylbfgs> Eigenvalue, RMS, % change= 7.311573313 0.6354432049E-02 0.1243911075E-04 after 55 steps, step: 0.0003856035 xmylbfgs> Eigenvalue, RMS, % change= 7.311571125 0.2662722373E-02 0.2993161919E-04 after 56 steps, step: 0.0001066789 xmylbfgs> Eigenvalue, RMS, % change= 7.311569931 0.1574646556E-02 0.1632634041E-04 after 57 steps, step: 0.0001664099 xmylbfgs> Eigenvalue, RMS, % change= 7.311569163 0.1491391808E-02 0.1049550565E-04 after 58 steps, step: 0.0001654238 xmylbfgs> Eigenvalue, RMS, % change= 7.311568652 0.2388834953E-02 0.6997004256E-05 after 59 steps, step: 0.0001775752 xmylbfgs> Eigenvalue, RMS, % change= 7.311568510 0.1545131719E-02 0.1943612331E-05 after 60 steps, step: 0.0000769487 xmylbfgs> Eigenvalue, RMS, % change= 7.311568368 0.3546097961E-03 0.1943612369E-05 after 61 steps, step: 0.0000607788 xmylbfgs> Smallest eigenvalue converged in 61 steps. Eigenvalue= 7.3115684 RMS force= 0.0003546 % change= 0.19436E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0009071770 beig> Overlap with previous vector= 0.3828323 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.209417E+01 0.731157E+01 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.9590468 0.5528299896 after 0 steps mylbfgs> Energy and RMS force= -172.0784353 0.3885888929 after 1 steps, step: 0.33505E-01 mylbfgs> Energy and RMS force= -172.2095809 0.4793803924 after 2 steps, step: 0.56887E-01 mylbfgs> Energy and RMS force= -172.4185229 0.9635823520 after 3 steps, step: 0.13262 bfgsts> RMS grad= 1.0061333 subspace grad= 0.9635824 unscaled EF step length= 0.2661330 BFGSTS> Beginning of optimization cycle 6. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 6.826958952 2.733735073 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 6.108700092 3.782308848 11.75796568 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 5.250903598 1.611701861 16.33616914 after 2 steps, step: 0.0332719770 xmylbfgs> Eigenvalue, RMS, % change= 4.822438569 1.214394736 8.884820877 after 3 steps, step: 0.0389481263 xmylbfgs> Eigenvalue, RMS, % change= 4.370713469 1.289059561 10.33527142 after 4 steps, step: 0.0705764206 xmylbfgs> Eigenvalue, RMS, % change= 4.082940251 2.215558877 7.048185888 after 5 steps, step: 0.0977057158 xmylbfgs> Eigenvalue, RMS, % change= 3.754779215 0.8995775429 8.739822433 after 6 steps, step: 0.0485580798 xmylbfgs> Eigenvalue, RMS, % change= 3.586006642 0.7054870114 4.706421088 after 7 steps, step: 0.0355588482 xmylbfgs> Eigenvalue, RMS, % change= 3.421355530 0.7418456960 4.812452576 after 8 steps, step: 0.0534098601 xmylbfgs> Eigenvalue, RMS, % change= 3.292089190 1.099509071 3.926574658 after 9 steps, step: 0.0738461725 xmylbfgs> Eigenvalue, RMS, % change= 3.201948005 0.5628254777 2.815198281 after 10 steps, step: 0.0526042979 xmylbfgs> Eigenvalue, RMS, % change= 3.161918755 0.4019870042 1.265979690 after 11 steps, step: 0.0122825094 xmylbfgs> Eigenvalue, RMS, % change= 3.084095965 0.4799700444 2.523358250 after 12 steps, step: 0.0314332917 xmylbfgs> Eigenvalue, RMS, % change= 2.989229444 0.6461400637 3.173611245 after 13 steps, step: 0.0546598984 xmylbfgs> Eigenvalue, RMS, % change= 2.899308186 1.478007072 3.101472912 after 14 steps, step: 0.1611205796 xmylbfgs> Eigenvalue, RMS, % change= 2.739825135 0.6162811429 5.820920786 after 15 steps, step: 0.0648891781 xmylbfgs> Eigenvalue, RMS, % change= 2.660437445 0.4753451770 2.984008868 after 16 steps, step: 0.0398032850 xmylbfgs> Eigenvalue, RMS, % change= 2.589148409 0.4000967306 2.753377777 after 17 steps, step: 0.0633021230 xmylbfgs> Eigenvalue, RMS, % change= 2.567446018 0.6543957875 0.8452910342 after 18 steps, step: 0.0563995519 xmylbfgs> Eigenvalue, RMS, % change= 2.547622046 0.2260451484 0.7781362950 after 19 steps, step: 0.0184296526 xmylbfgs> Eigenvalue, RMS, % change= 2.543929099 0.7527286687E-01 0.1451670329 after 20 steps, step: 0.0136530225 xmylbfgs> Eigenvalue, RMS, % change= 2.542938432 0.6692312792E-01 0.3895757331E-01 after 21 steps, step: 0.0053105483 xmylbfgs> Eigenvalue, RMS, % change= 2.540637780 0.1181069085 0.9055411721E-01 after 22 steps, step: 0.0090796981 xmylbfgs> Eigenvalue, RMS, % change= 2.539553833 0.1014717013 0.4268258228E-01 after 23 steps, step: 0.0062631700 xmylbfgs> Eigenvalue, RMS, % change= 2.538735544 0.4331638538E-01 0.3223216527E-01 after 24 steps, step: 0.0049233569 xmylbfgs> Eigenvalue, RMS, % change= 2.538275680 0.3544769853E-01 0.1811715182E-01 after 25 steps, step: 0.0050008377 xmylbfgs> Eigenvalue, RMS, % change= 2.537771650 0.3559994597E-01 0.1986114846E-01 after 26 steps, step: 0.0040425607 xmylbfgs> Eigenvalue, RMS, % change= 2.537716114 0.1049733468 0.2188425251E-02 after 27 steps, step: 0.0053997485 xmylbfgs> Eigenvalue, RMS, % change= 2.537165500 0.2025312328E-01 0.2170192590E-01 after 28 steps, step: 0.0016204352 xmylbfgs> Eigenvalue, RMS, % change= 2.537103342 0.1580384026E-01 0.2449970307E-02 after 29 steps, step: 0.0014653810 xmylbfgs> Eigenvalue, RMS, % change= 2.536983146 0.1907415045E-01 0.4737729904E-02 after 30 steps, step: 0.0023035475 xmylbfgs> Eigenvalue, RMS, % change= 2.536907743 0.4598017883E-01 0.2972232448E-02 after 31 steps, step: 0.0028795736 xmylbfgs> Eigenvalue, RMS, % change= 2.536781096 0.1645076586E-01 0.4992434602E-02 after 32 steps, step: 0.0009075287 xmylbfgs> Eigenvalue, RMS, % change= 2.536732808 0.1036418353E-01 0.1903569985E-02 after 33 steps, step: 0.0012680518 xmylbfgs> Eigenvalue, RMS, % change= 2.536702425 0.9561022063E-02 0.1197728479E-02 after 34 steps, step: 0.0010797925 xmylbfgs> Eigenvalue, RMS, % change= 2.536677044 0.9704166395E-02 0.1000544653E-02 after 35 steps, step: 0.0009527468 xmylbfgs> Eigenvalue, RMS, % change= 2.536679602 0.1537776897E-01 0.1008386651E-03 after 36 steps, step: 0.0007316015 xmylbfgs> Eigenvalue, RMS, % change= 2.536665818 0.2730545598E-02 0.5434113148E-03 after 37 steps, step: 0.0004150038 xmylbfgs> Eigenvalue, RMS, % change= 2.536664823 0.2146860172E-02 0.3921526490E-04 after 38 steps, step: 0.0000614473 xmylbfgs> Eigenvalue, RMS, % change= 2.536662919 0.2464100391E-02 0.7506927774E-04 after 39 steps, step: 0.0001858405 xmylbfgs> Eigenvalue, RMS, % change= 2.536663573 0.5634463255E-02 0.2577004393E-04 after 40 steps, step: 0.0002122295 xmylbfgs> Eigenvalue, RMS, % change= 2.536662180 0.1090066116E-02 0.5490142807E-04 after 41 steps, step: 0.0000684705 xmylbfgs> Eigenvalue, RMS, % change= 2.536662038 0.8206555245E-03 0.5602186852E-05 after 42 steps, step: 0.0000361310 xmylbfgs> Smallest eigenvalue converged in 42 steps. Eigenvalue= 2.5366620 RMS force= 0.0008207 % change= 0.56022E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008347947 beig> Overlap with previous vector= 0.7663398 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.351596E+01 0.253666E+01 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.6118292 1.006143662 after 0 steps mylbfgs> Energy and RMS force= -171.7768430 0.5000590455 after 1 steps, step: 0.14883 mylbfgs> Energy and RMS force= -171.8537124 0.3804335336 after 2 steps, step: 0.70930E-01 mylbfgs> Energy and RMS force= -171.8835540 0.2095415039 after 3 steps, step: 0.26787E-01 bfgsts> RMS grad= 0.4334590 subspace grad= 0.2095415 unscaled EF step length= 0.7023405 BFGSTS> Beginning of optimization cycle 7. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 11.17645880 4.263157195 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 8.198982982 2.533690369 36.31518473 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 6.847718623 2.891703697 19.73305904 after 2 steps, step: 0.1171203780 xmylbfgs> Eigenvalue, RMS, % change= 6.042973553 1.875694722 13.31703777 after 3 steps, step: 0.0712785244 xmylbfgs> Eigenvalue, RMS, % change= 5.576249777 1.317633972 8.369850612 after 4 steps, step: 0.0420048889 xmylbfgs> Eigenvalue, RMS, % change= 5.128025862 0.9424398069 8.740671887 after 5 steps, step: 0.0844363494 xmylbfgs> Eigenvalue, RMS, % change= 5.079622042 1.713370845 0.9529019919 after 6 steps, step: 0.0539779130 xmylbfgs> Eigenvalue, RMS, % change= 4.930014228 0.7185984513 3.034632502 after 7 steps, step: 0.0129512299 xmylbfgs> Eigenvalue, RMS, % change= 4.833971616 0.5379315847 1.986826149 after 8 steps, step: 0.0203094094 xmylbfgs> Eigenvalue, RMS, % change= 4.702089427 0.7181472079 2.804757135 after 9 steps, step: 0.0486868576 xmylbfgs> Eigenvalue, RMS, % change= 4.544882984 0.6898479441 3.458976699 after 10 steps, step: 0.0679335264 xmylbfgs> Eigenvalue, RMS, % change= 4.517608033 1.467937070 0.6037476048 after 11 steps, step: 0.1336604692 xmylbfgs> Eigenvalue, RMS, % change= 4.377233978 0.6182075884 3.206912315 after 12 steps, step: 0.0258661692 xmylbfgs> Eigenvalue, RMS, % change= 4.347438534 0.2038644681 0.6853563105 after 13 steps, step: 0.0259501480 xmylbfgs> Eigenvalue, RMS, % change= 4.339151957 0.1648385175 0.1909722646 after 14 steps, step: 0.0060505496 xmylbfgs> Eigenvalue, RMS, % change= 4.324815194 0.2122537527 0.3315000120 after 15 steps, step: 0.0172228001 xmylbfgs> Eigenvalue, RMS, % change= 4.321934540 0.4483807634 0.6665195669E-01 after 16 steps, step: 0.0230076341 xmylbfgs> Eigenvalue, RMS, % change= 4.312156591 0.1300314929 0.2267531086 after 17 steps, step: 0.0040434042 xmylbfgs> Eigenvalue, RMS, % change= 4.310251342 0.7041516725E-01 0.4420274227E-01 after 18 steps, step: 0.0029012329 xmylbfgs> Eigenvalue, RMS, % change= 4.308913702 0.7219449428E-01 0.3104353963E-01 after 19 steps, step: 0.0038632568 xmylbfgs> Eigenvalue, RMS, % change= 4.307279539 0.8934652862E-01 0.3793956283E-01 after 20 steps, step: 0.0052188129 xmylbfgs> Eigenvalue, RMS, % change= 4.306042428 0.7509898234E-01 0.2872966923E-01 after 21 steps, step: 0.0072357597 xmylbfgs> Eigenvalue, RMS, % change= 4.305249405 0.4459491189E-01 0.1841989771E-01 after 22 steps, step: 0.0022731383 xmylbfgs> Eigenvalue, RMS, % change= 4.304581950 0.4927134957E-01 0.1550569677E-01 after 23 steps, step: 0.0028347651 xmylbfgs> Eigenvalue, RMS, % change= 4.303878313 0.6146508187E-01 0.1634888835E-01 after 24 steps, step: 0.0046140345 xmylbfgs> Eigenvalue, RMS, % change= 4.303238995 0.3950109545E-01 0.1485666803E-01 after 25 steps, step: 0.0054094301 xmylbfgs> Eigenvalue, RMS, % change= 4.302968222 0.2126907732E-01 0.6292717301E-02 after 26 steps, step: 0.0019343483 xmylbfgs> Eigenvalue, RMS, % change= 4.302856354 0.1879492000E-01 0.2599850869E-02 after 27 steps, step: 0.0014207827 xmylbfgs> Eigenvalue, RMS, % change= 4.302802779 0.1555643348E-01 0.1245116847E-02 after 28 steps, step: 0.0007933146 xmylbfgs> Eigenvalue, RMS, % change= 4.302766456 0.9911658614E-02 0.8441765321E-03 after 29 steps, step: 0.0005166173 xmylbfgs> Eigenvalue, RMS, % change= 4.302736784 0.1112687978E-01 0.6896137537E-03 after 30 steps, step: 0.0007961774 xmylbfgs> Eigenvalue, RMS, % change= 4.302719589 0.9898650209E-02 0.3996340884E-03 after 31 steps, step: 0.0005526957 xmylbfgs> Eigenvalue, RMS, % change= 4.302706458 0.6083060101E-02 0.3051760534E-03 after 32 steps, step: 0.0003344158 xmylbfgs> Eigenvalue, RMS, % change= 4.302696908 0.3962978339E-02 0.2219467132E-03 after 33 steps, step: 0.0005303022 xmylbfgs> Eigenvalue, RMS, % change= 4.302694947 0.4283160861E-02 0.4557836367E-04 after 34 steps, step: 0.0001896504 xmylbfgs> Eigenvalue, RMS, % change= 4.302693810 0.1707465872E-02 0.2642224679E-04 after 35 steps, step: 0.0000475382 xmylbfgs> Eigenvalue, RMS, % change= 4.302693327 0.1109207535E-02 0.1122945615E-04 after 36 steps, step: 0.0000520193 xmylbfgs> Eigenvalue, RMS, % change= 4.302693071 0.9805794970E-03 0.5945006549E-05 after 37 steps, step: 0.0000477874 xmylbfgs> Smallest eigenvalue converged in 37 steps. Eigenvalue= 4.3026931 RMS force= 0.0009806 % change= 0.59450E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0015849205 beig> Overlap with previous vector= 0.8716301 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.327426E+01 0.430269E+01 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.1059971 0.4866032081 after 0 steps mylbfgs> Energy and RMS force= -171.1424172 0.6287479164 after 1 steps, step: 0.18684 mylbfgs> Energy and RMS force= -171.2446950 0.8929733516 after 2 steps, step: 0.88393E-01 mylbfgs> Energy and RMS force= -171.3318833 0.2744863167 after 3 steps, step: 0.33217E-01 bfgsts> RMS grad= 0.4767584 subspace grad= 0.2744863 unscaled EF step length= 0.5394941 BFGSTS> Beginning of optimization cycle 8. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 8.187955473 5.281530674 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 4.819748455 2.599357432 69.88346072 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.549281075 1.976370895 35.79506250 after 2 steps, step: 0.0753995111 xmylbfgs> Eigenvalue, RMS, % change= 2.426469592 1.962489629 46.27346192 after 3 steps, step: 0.1037585281 xmylbfgs> Eigenvalue, RMS, % change= 1.613306779 2.445063733 50.40348334 after 4 steps, step: 0.1480076176 xmylbfgs> Eigenvalue, RMS, % change= 1.129535917 1.312106720 42.82917030 after 5 steps, step: 0.0602931340 xmylbfgs> Eigenvalue, RMS, % change= 0.9600539386 0.7066597603 17.65338091 after 6 steps, step: 0.0212003291 xmylbfgs> Eigenvalue, RMS, % change= 0.8575448476 0.4230616085 11.95378776 after 7 steps, step: 0.0262719693 xmylbfgs> Eigenvalue, RMS, % change= 0.8217821801 0.5415134523 4.351842661 after 8 steps, step: 0.0280446085 xmylbfgs> Eigenvalue, RMS, % change= 0.8039345119 0.2356723357 2.220040062 after 9 steps, step: 0.0109884830 xmylbfgs> Eigenvalue, RMS, % change= 0.7996140994 0.1235650249 0.5403121925 after 10 steps, step: 0.0034201365 xmylbfgs> Eigenvalue, RMS, % change= 0.7961649828 0.1058127598 0.4332163085 after 11 steps, step: 0.0040346286 xmylbfgs> Eigenvalue, RMS, % change= 0.7919446148 0.1191019201 0.5329120214 after 12 steps, step: 0.0068925454 xmylbfgs> Eigenvalue, RMS, % change= 0.7867394345 0.1620252183 0.6616142599 after 13 steps, step: 0.0126085735 xmylbfgs> Eigenvalue, RMS, % change= 0.7819252801 0.1178532419 0.6156795964 after 14 steps, step: 0.0153886590 xmylbfgs> Eigenvalue, RMS, % change= 0.7788134724 0.7728300730E-01 0.3995575078 after 15 steps, step: 0.0059872429 xmylbfgs> Eigenvalue, RMS, % change= 0.7764535326 0.1104063371 0.3039383170 after 16 steps, step: 0.0098735521 xmylbfgs> Eigenvalue, RMS, % change= 0.7754040894 0.8209742327E-01 0.1353414579 after 17 steps, step: 0.0045904081 xmylbfgs> Eigenvalue, RMS, % change= 0.7748105588 0.4900438134E-01 0.7660331306E-01 after 18 steps, step: 0.0010617142 xmylbfgs> Eigenvalue, RMS, % change= 0.7740403305 0.4008925860E-01 0.9950751856E-01 after 19 steps, step: 0.0036632699 xmylbfgs> Eigenvalue, RMS, % change= 0.7735849579 0.4380170774E-01 0.5886523825E-01 after 20 steps, step: 0.0028460763 xmylbfgs> Eigenvalue, RMS, % change= 0.7735232543 0.1495558151 0.7976945855E-02 after 21 steps, step: 0.0095716516 xmylbfgs> Eigenvalue, RMS, % change= 0.7723963904 0.3505286753E-01 0.1458919215 after 22 steps, step: 0.0015463712 xmylbfgs> Eigenvalue, RMS, % change= 0.7721914699 0.2679176529E-01 0.2653752767E-01 after 23 steps, step: 0.0008885884 xmylbfgs> Eigenvalue, RMS, % change= 0.7718509494 0.2444371541E-01 0.4411739092E-01 after 24 steps, step: 0.0029890131 xmylbfgs> Eigenvalue, RMS, % change= 0.7717194137 0.5136871784E-01 0.1704449427E-01 after 25 steps, step: 0.0031506284 xmylbfgs> Eigenvalue, RMS, % change= 0.7715827337 0.1519931946E-01 0.1771423785E-01 after 26 steps, step: 0.0017811089 xmylbfgs> Eigenvalue, RMS, % change= 0.7715595132 0.8104337582E-02 0.3009558719E-02 after 27 steps, step: 0.0005207915 xmylbfgs> Eigenvalue, RMS, % change= 0.7715414085 0.6934460964E-02 0.2346553109E-02 after 28 steps, step: 0.0003006437 xmylbfgs> Eigenvalue, RMS, % change= 0.7715130153 0.1060895899E-01 0.3680208520E-02 after 29 steps, step: 0.0008551442 xmylbfgs> Eigenvalue, RMS, % change= 0.7715107131 0.1461923495E-01 0.2983961758E-03 after 30 steps, step: 0.0008695553 xmylbfgs> Eigenvalue, RMS, % change= 0.7714954506 0.3760237642E-02 0.1978295264E-02 after 31 steps, step: 0.0002593532 xmylbfgs> Eigenvalue, RMS, % change= 0.7714927790 0.2625457133E-02 0.3462949699E-03 after 32 steps, step: 0.0001259817 xmylbfgs> Eigenvalue, RMS, % change= 0.7714897663 0.2479946923E-02 0.3905043633E-03 after 33 steps, step: 0.0002328609 xmylbfgs> Eigenvalue, RMS, % change= 0.7714913295 0.7431442046E-02 0.2026197779E-03 after 34 steps, step: 0.0002283474 xmylbfgs> Eigenvalue, RMS, % change= 0.7714885726 0.1073415783E-02 0.3573488854E-03 after 35 steps, step: 0.0000957679 xmylbfgs> Eigenvalue, RMS, % change= 0.7714884021 0.6823795980E-03 0.2210405965E-04 after 36 steps, step: 0.0000211406 xmylbfgs> Smallest eigenvalue converged in 36 steps. Eigenvalue= 0.7714884 RMS force= 0.0006824 % change= 0.22104E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0009349404 beig> Overlap with previous vector= 0.9120001 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.334456E+01 0.771488E+00 -0.200000E+00 0.110000E+00 0.171709E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.6615015 0.4337317600 after 0 steps mylbfgs> Energy and RMS force= -170.7163773 0.3934572612 after 1 steps, step: 0.47096E-01 mylbfgs> Energy and RMS force= -170.8072863 0.2880211080 after 2 steps, step: 0.41103E-01 mylbfgs> Energy and RMS force= -170.8902922 0.3325777353 after 3 steps, step: 0.10165 bfgsts> RMS grad= 0.4121233 subspace grad= 0.3325777 unscaled EF step length= 0.8912944 BFGSTS> Beginning of optimization cycle 9. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -1.227529225 2.800262218 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= -1.234470488 3.913066781 0.5622867155 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= -2.186100687 0.8959234444 43.53094092 after 2 steps, step: 0.0445906376 xmylbfgs> Eigenvalue, RMS, % change= -2.291013885 0.6993037206 4.579334888 after 3 steps, step: 0.0129113758 xmylbfgs> Eigenvalue, RMS, % change= -2.572435363 0.8771868116 10.93988530 after 4 steps, step: 0.0642016397 xmylbfgs> Eigenvalue, RMS, % change= -2.675564303 1.390625665 3.854474360 after 5 steps, step: 0.0589541755 xmylbfgs> Eigenvalue, RMS, % change= -2.789537632 0.5671264564 4.085742642 after 6 steps, step: 0.0189862226 xmylbfgs> Eigenvalue, RMS, % change= -2.839787214 0.3894635104 1.769484066 after 7 steps, step: 0.0186237696 xmylbfgs> Eigenvalue, RMS, % change= -2.876581704 0.4488367706 1.279104612 after 8 steps, step: 0.0188820962 xmylbfgs> Eigenvalue, RMS, % change= -2.954674926 0.5796037554 2.643039404 after 9 steps, step: 0.0490379081 eigenvalue increased from -2.9546749261 to -2.915224798 decreasing step to 0.00794151 xmylbfgs> Eigenvalue, RMS, % change= -2.969588792 0.4969831679 0.5022198945 after 10 steps, step: 0.0079415129 xmylbfgs> Eigenvalue, RMS, % change= -3.023568183 0.2833689193 1.785287725 after 11 steps, step: 0.0459871349 xmylbfgs> Eigenvalue, RMS, % change= -3.044943526 0.1705341425 0.7019947071 after 12 steps, step: 0.0196784789 xmylbfgs> Eigenvalue, RMS, % change= -3.047368040 0.4256777226 0.7956091589E-01 after 13 steps, step: 0.0193458331 xmylbfgs> Eigenvalue, RMS, % change= -3.057518370 0.9386029207E-01 0.3319793743 after 14 steps, step: 0.0053466186 xmylbfgs> Eigenvalue, RMS, % change= -3.058670671 0.6880448785E-01 0.3767327343E-01 after 15 steps, step: 0.0019348727 xmylbfgs> Eigenvalue, RMS, % change= -3.060857694 0.6241159712E-01 0.7145128385E-01 after 16 steps, step: 0.0064551376 xmylbfgs> Eigenvalue, RMS, % change= -3.059881124 0.1766996251 0.3191529006E-01 after 17 steps, step: 0.0065608262 xmylbfgs> Eigenvalue, RMS, % change= -3.061526883 0.2894997958E-01 0.5375615331E-01 after 18 steps, step: 0.0028060493 xmylbfgs> Eigenvalue, RMS, % change= -3.061626614 0.2007284376E-01 0.3257476856E-02 after 19 steps, step: 0.0004826834 xmylbfgs> Eigenvalue, RMS, % change= -3.061808428 0.1648825676E-01 0.5938114010E-02 after 20 steps, step: 0.0017454106 xmylbfgs> Eigenvalue, RMS, % change= -3.061830881 0.3979854481E-01 0.7333243187E-03 after 21 steps, step: 0.0014712324 xmylbfgs> Eigenvalue, RMS, % change= -3.061906199 0.1340815390E-01 0.2459824864E-02 after 22 steps, step: 0.0004008468 xmylbfgs> Eigenvalue, RMS, % change= -3.061930443 0.7762708812E-02 0.7917788663E-03 after 23 steps, step: 0.0003660689 xmylbfgs> Eigenvalue, RMS, % change= -3.061947211 0.8764401847E-02 0.5476517852E-03 after 24 steps, step: 0.0004746935 xmylbfgs> Eigenvalue, RMS, % change= -3.061969409 0.7953233424E-02 0.7249371925E-03 after 25 steps, step: 0.0006184919 xmylbfgs> Eigenvalue, RMS, % change= -3.061948519 0.2448589512E-01 0.6822438817E-03 after 26 steps, step: 0.0009165304 xmylbfgs> Eigenvalue, RMS, % change= -3.061981516 0.3307241748E-02 0.1077655253E-02 after 27 steps, step: 0.0004205467 xmylbfgs> Eigenvalue, RMS, % change= -3.061982994 0.2742993088E-02 0.4826705090E-04 after 28 steps, step: 0.0000767415 xmylbfgs> Eigenvalue, RMS, % change= -3.061987655 0.3089371573E-02 0.1522266211E-03 after 29 steps, step: 0.0003470938 xmylbfgs> Eigenvalue, RMS, % change= -3.061987059 0.8536975669E-02 0.1949243699E-04 after 30 steps, step: 0.0003169022 xmylbfgs> Eigenvalue, RMS, % change= -3.061990327 0.2182583783E-02 0.1067441839E-03 after 31 steps, step: 0.0000667863 xmylbfgs> Eigenvalue, RMS, % change= -3.061990867 0.1240827231E-02 0.1763599248E-04 after 32 steps, step: 0.0000532031 xmylbfgs> Eigenvalue, RMS, % change= -3.061991379 0.1083196347E-02 0.1670777956E-04 after 33 steps, step: 0.0000907594 xmylbfgs> Eigenvalue, RMS, % change= -3.061991663 0.7034396017E-03 0.9282098895E-05 after 34 steps, step: 0.0000666234 xmylbfgs> Smallest eigenvalue converged in 34 steps. Eigenvalue= -3.0619917 RMS force= 0.0007034 % change= 0.92821E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0035824992 beig> Overlap with previous vector= 0.9570388 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.246167E+01 -0.306199E+01 -0.110000E+00 0.121000E+00 0.116699E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.6367950 0.3409824657 after 0 steps mylbfgs> Energy and RMS force= -170.6463478 0.6341050676 after 1 steps, step: 0.10208 mylbfgs> Energy and RMS force= -170.7054224 0.1828975887 after 2 steps, step: 0.26977E-01 mylbfgs> Energy and RMS force= -170.7168042 0.1391721111 after 3 steps, step: 0.16791E-01 bfgsts> RMS grad= 0.2451680 subspace grad= 0.1391721 unscaled EF step length= 0.5556914 BFGSTS> Beginning of optimization cycle 10. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -2.270013482 1.204840684 after 0 steps eigenvalue increased from -2.2700134821 to -1.079904791 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -2.373760623 0.7831443580 4.370581417 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -2.485407066 0.4476694308 4.492078772 after 2 steps, step: 0.0245855240 xmylbfgs> Eigenvalue, RMS, % change= -2.515868402 0.5188066616 1.210768279 after 3 steps, step: 0.0149096906 xmylbfgs> Eigenvalue, RMS, % change= -2.541008712 0.3130205454 0.9893830459 after 4 steps, step: 0.0100338375 xmylbfgs> Eigenvalue, RMS, % change= -2.563305884 0.1946438431 0.8698599823 after 5 steps, step: 0.0170763164 xmylbfgs> Eigenvalue, RMS, % change= -2.568910759 0.2467983916 0.2181809846 after 6 steps, step: 0.0095125540 xmylbfgs> Eigenvalue, RMS, % change= -2.573668809 0.1160785583 0.1848742129 after 7 steps, step: 0.0041134294 xmylbfgs> Eigenvalue, RMS, % change= -2.576459565 0.8278345192E-01 0.1083174799 after 8 steps, step: 0.0046105644 xmylbfgs> Eigenvalue, RMS, % change= -2.578159268 0.7717503698E-01 0.6592701661E-01 after 9 steps, step: 0.0038573817 xmylbfgs> Eigenvalue, RMS, % change= -2.579515439 0.1392764488 0.5257461409E-01 after 10 steps, step: 0.0082695260 xmylbfgs> Eigenvalue, RMS, % change= -2.580633122 0.5158260895E-01 0.4331044633E-01 after 11 steps, step: 0.0032640028 xmylbfgs> Eigenvalue, RMS, % change= -2.580894005 0.2489647110E-01 0.1010823654E-01 after 12 steps, step: 0.0015477051 xmylbfgs> Eigenvalue, RMS, % change= -2.581062716 0.2068214294E-01 0.6536503980E-02 after 13 steps, step: 0.0008711542 xmylbfgs> Eigenvalue, RMS, % change= -2.581327465 0.3133714481E-01 0.1025628197E-01 after 14 steps, step: 0.0024272014 xmylbfgs> Eigenvalue, RMS, % change= -2.581382290 0.5317494079E-01 0.2123880593E-02 after 15 steps, step: 0.0029715592 xmylbfgs> Eigenvalue, RMS, % change= -2.581555947 0.1691055015E-01 0.6726820886E-02 after 16 steps, step: 0.0006325501 xmylbfgs> Eigenvalue, RMS, % change= -2.581605941 0.1138850101E-01 0.1936538265E-02 after 17 steps, step: 0.0005455848 xmylbfgs> Eigenvalue, RMS, % change= -2.581653092 0.1128693943E-01 0.1826411770E-02 after 18 steps, step: 0.0008546150 xmylbfgs> Eigenvalue, RMS, % change= -2.581695583 0.1680780704E-01 0.1645835237E-02 after 19 steps, step: 0.0011358119 xmylbfgs> Eigenvalue, RMS, % change= -2.581717069 0.1158897003E-01 0.8322682831E-03 after 20 steps, step: 0.0011258246 xmylbfgs> Eigenvalue, RMS, % change= -2.581729461 0.4341165471E-02 0.4799831081E-03 after 21 steps, step: 0.0003350337 xmylbfgs> Eigenvalue, RMS, % change= -2.581733725 0.3365489886E-02 0.1651315306E-03 after 22 steps, step: 0.0001741393 xmylbfgs> Eigenvalue, RMS, % change= -2.581737334 0.4589944198E-02 0.1398111671E-03 after 23 steps, step: 0.0002967624 xmylbfgs> Eigenvalue, RMS, % change= -2.581739381 0.2638960548E-02 0.7926296103E-04 after 24 steps, step: 0.0001808560 xmylbfgs> Eigenvalue, RMS, % change= -2.581740119 0.1540726020E-02 0.2862272773E-04 after 25 steps, step: 0.0000653254 xmylbfgs> Eigenvalue, RMS, % change= -2.581740802 0.1344938020E-02 0.2642097247E-04 after 26 steps, step: 0.0000910008 xmylbfgs> Eigenvalue, RMS, % change= -2.581741427 0.2135582831E-02 0.2421921889E-04 after 27 steps, step: 0.0001172718 xmylbfgs> Eigenvalue, RMS, % change= -2.581742166 0.1485715800E-02 0.2862270505E-04 after 28 steps, step: 0.0001209125 xmylbfgs> Eigenvalue, RMS, % change= -2.581742848 0.1177682974E-02 0.2642095152E-04 after 29 steps, step: 0.0001401742 xmylbfgs> Eigenvalue, RMS, % change= -2.581743104 0.2478733426E-02 0.9907855840E-05 after 30 steps, step: 0.0001704773 xmylbfgs> Eigenvalue, RMS, % change= -2.581743530 0.9029228646E-03 0.1651309034E-04 after 31 steps, step: 0.0000353949 xmylbfgs> Smallest eigenvalue converged in 31 steps. Eigenvalue= -2.5817435 RMS force= 0.0009029 % change= 0.16513E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0015785573 beig> Overlap with previous vector= 0.9968083 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.211282E+01 -0.258174E+01 -0.121000E+00 0.110000E+00 0.410108E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4754115 0.1555464621 after 0 steps mylbfgs> Energy and RMS force= -170.5007661 0.1786206821 after 1 steps, step: 0.59676E-01 mylbfgs> Energy and RMS force= -170.5033047 0.3888448728 after 2 steps, step: 0.57703E-01 mylbfgs> Energy and RMS force= -170.5202237 0.9497381711E-01 after 3 steps, step: 0.10694E-01 bfgsts> RMS grad= 0.1972715 subspace grad= 0.0949738 unscaled EF step length= 0.5609016 BFGSTS> Beginning of optimization cycle 11. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -0.4617430989 1.237282171 after 0 steps eigenvalue increased from -0.4617430989 to 0.6438558557 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -0.5694608092 0.8286819727 18.91573723 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -0.7081872582 0.4814318955 19.58895015 after 2 steps, step: 0.0272322025 xmylbfgs> Eigenvalue, RMS, % change= -0.7552800696 0.5244183703 6.235145521 after 3 steps, step: 0.0183863183 xmylbfgs> Eigenvalue, RMS, % change= -0.7919088034 0.3170866658 4.625372728 after 4 steps, step: 0.0203397809 xmylbfgs> Eigenvalue, RMS, % change= -0.8090903805 0.2319909848 2.123567090 after 5 steps, step: 0.0110915500 xmylbfgs> Eigenvalue, RMS, % change= -0.8218708842 0.1851191639 1.555050071 after 6 steps, step: 0.0109522460 xmylbfgs> Eigenvalue, RMS, % change= -0.8322491567 0.2239437778 1.247015077 after 7 steps, step: 0.0148312368 xmylbfgs> Eigenvalue, RMS, % change= -0.8378592042 0.2178626973 0.6695692438 after 8 steps, step: 0.0136396314 xmylbfgs> Eigenvalue, RMS, % change= -0.8422445035 0.1137074395 0.5206681928 after 9 steps, step: 0.0030686261 xmylbfgs> Eigenvalue, RMS, % change= -0.8459753928 0.9997887616E-01 0.4410162999 after 10 steps, step: 0.0057501507 xmylbfgs> Eigenvalue, RMS, % change= -0.8491448114 0.1020702198 0.3732482921 after 11 steps, step: 0.0083064514 eigenvalue increased from -0.8491448114 to -.8473721778 decreasing step to 0.00140398 xmylbfgs> Eigenvalue, RMS, % change= -0.8497366935 0.8779388676E-01 0.6965476523E-01 after 12 steps, step: 0.0014039829 xmylbfgs> Eigenvalue, RMS, % change= -0.8519434687 0.5471983046E-01 0.2590283614 after 13 steps, step: 0.0096063704 xmylbfgs> Eigenvalue, RMS, % change= -0.8530004152 0.4362326964E-01 0.1239092633 after 14 steps, step: 0.0040227249 xmylbfgs> Eigenvalue, RMS, % change= -0.8530132902 0.1472890103 0.1509359176E-02 after 15 steps, step: 0.0086841142 xmylbfgs> Eigenvalue, RMS, % change= -0.8542358216 0.3273723913E-01 0.1431140416 after 16 steps, step: 0.0022532543 xmylbfgs> Eigenvalue, RMS, % change= -0.8543846945 0.2780947899E-01 0.1742457642E-01 after 17 steps, step: 0.0006817753 xmylbfgs> Eigenvalue, RMS, % change= -0.8550042025 0.3099868257E-01 0.7245671993E-01 after 18 steps, step: 0.0040076708 xmylbfgs> Eigenvalue, RMS, % change= -0.8551066060 0.6828544285E-01 0.1197551491E-01 after 19 steps, step: 0.0048084332 xmylbfgs> Eigenvalue, RMS, % change= -0.8554242470 0.1866234459E-01 0.3713257202E-01 after 20 steps, step: 0.0011958440 xmylbfgs> Eigenvalue, RMS, % change= -0.8554767135 0.1032636599E-01 0.6133010377E-02 after 21 steps, step: 0.0006973496 xmylbfgs> Eigenvalue, RMS, % change= -0.8555127806 0.1074489118E-01 0.4215851602E-02 after 22 steps, step: 0.0009857396 xmylbfgs> Eigenvalue, RMS, % change= -0.8555250588 0.1997875091E-01 0.1435162927E-02 after 23 steps, step: 0.0008952461 xmylbfgs> Eigenvalue, RMS, % change= -0.8555453235 0.5861910101E-02 0.2368627151E-02 after 24 steps, step: 0.0002273986 xmylbfgs> Eigenvalue, RMS, % change= -0.8555499846 0.3410568514E-02 0.5448144971E-03 after 25 steps, step: 0.0002024819 xmylbfgs> Eigenvalue, RMS, % change= -0.8555529405 0.3214341916E-02 0.3454909265E-03 after 26 steps, step: 0.0001702903 xmylbfgs> Eigenvalue, RMS, % change= -0.8555579143 0.3919814707E-02 0.5813515447E-03 after 27 steps, step: 0.0002889492 xmylbfgs> Eigenvalue, RMS, % change= -0.8555599038 0.8065302596E-02 0.2325400771E-03 after 28 steps, step: 0.0005740994 xmylbfgs> Eigenvalue, RMS, % change= -0.8555647923 0.2910448613E-02 0.5713809247E-03 after 29 steps, step: 0.0001522135 xmylbfgs> Eigenvalue, RMS, % change= -0.8555667534 0.2430577978E-02 0.2292162409E-03 after 30 steps, step: 0.0001411654 xmylbfgs> Eigenvalue, RMS, % change= -0.8555691124 0.2511664569E-02 0.2757231238E-03 after 31 steps, step: 0.0003075315 xmylbfgs> Eigenvalue, RMS, % change= -0.8555660713 0.8612913556E-02 0.3554515555E-03 after 32 steps, step: 0.0003267354 xmylbfgs> Eigenvalue, RMS, % change= -0.8555699935 0.7788693267E-03 0.4584307457E-03 after 33 steps, step: 0.0001656393 xmylbfgs> Smallest eigenvalue converged in 33 steps. Eigenvalue= -0.8555700 RMS force= 0.0007789 % change= 0.45843E-03 xmylbfgs> Diagonal inverse Hessian elements are now 0.0010910763 beig> Overlap with previous vector= 0.9934721 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.181277E+01 -0.855570E+00 -0.110000E+00 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3194665 0.1052316043 after 0 steps mylbfgs> Energy and RMS force= -170.3246988 0.8509439645E-01 after 1 steps, step: 0.23145E-01 mylbfgs> Energy and RMS force= -170.3315092 0.7866064998E-01 after 2 steps, step: 0.14259E-01 energy increase: -170.331509207683 to -170.330796858956 decreasing step to 0.22276225E-02 mylbfgs> Energy and RMS force= -170.3325400 0.6100844789E-01 after 3 steps, step: 0.22276E-02 bfgsts> RMS grad= 0.1839822 subspace grad= 0.0610084 unscaled EF step length= 0.7914826 BFGSTS> Beginning of optimization cycle 12. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 2.578231772 1.553182006 after 0 steps eigenvalue increased from 2.5782317721 to 3.188145229 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= 2.435155182 1.165325403 5.875460901 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= 2.133743180 0.6766993640 14.12597373 after 2 steps, step: 0.0419699744 xmylbfgs> Eigenvalue, RMS, % change= 2.029897445 0.6448953079 5.115811926 after 3 steps, step: 0.0271320160 xmylbfgs> Eigenvalue, RMS, % change= 1.963607957 0.6207334460 3.375902376 after 4 steps, step: 0.0389508429 xmylbfgs> Eigenvalue, RMS, % change= 1.929624943 0.3365548785 1.761120152 after 5 steps, step: 0.0110545094 xmylbfgs> Eigenvalue, RMS, % change= 1.915357274 0.2482434614 0.7449090521 after 6 steps, step: 0.0067690319 xmylbfgs> Eigenvalue, RMS, % change= 1.898125902 0.2359446994 0.9078097437 after 7 steps, step: 0.0157182412 xmylbfgs> Eigenvalue, RMS, % change= 1.891398995 0.3976642502 0.3556577459 after 8 steps, step: 0.0184561820 xmylbfgs> Eigenvalue, RMS, % change= 1.881781401 0.1847347071 0.5110898549 after 9 steps, step: 0.0035857109 xmylbfgs> Eigenvalue, RMS, % change= 1.874326216 0.1529143226 0.3977527951 after 10 steps, step: 0.0074832030 xmylbfgs> Eigenvalue, RMS, % change= 1.866623819 0.1848115373 0.4126378794 after 11 steps, step: 0.0119866885 xmylbfgs> Eigenvalue, RMS, % change= 1.855613363 0.1712737343 0.5933594125 after 12 steps, step: 0.0210781123 eigenvalue increased from 1.8556133625 to 1.876525744 decreasing step to 0.00295761 xmylbfgs> Eigenvalue, RMS, % change= 1.854172893 0.1499223986 0.7768795901E-01 after 13 steps, step: 0.0029576051 xmylbfgs> Eigenvalue, RMS, % change= 1.850343978 0.7509789729E-01 0.2069299491 after 14 steps, step: 0.0121359525 xmylbfgs> Eigenvalue, RMS, % change= 1.848790760 0.5219407436E-01 0.8401264397E-01 after 15 steps, step: 0.0043420667 xmylbfgs> Eigenvalue, RMS, % change= 1.847802992 0.6307688980E-01 0.5345635298E-01 after 16 steps, step: 0.0051953138 xmylbfgs> Eigenvalue, RMS, % change= 1.847910312 0.9168256302E-01 0.5807661450E-02 after 17 steps, step: 0.0029123751 xmylbfgs> Eigenvalue, RMS, % change= 1.847444253 0.1994764370E-01 0.2522723977E-01 after 18 steps, step: 0.0016230322 xmylbfgs> Eigenvalue, RMS, % change= 1.847390109 0.1529588960E-01 0.2930802552E-02 after 19 steps, step: 0.0003157401 xmylbfgs> Eigenvalue, RMS, % change= 1.847258517 0.1868922895E-01 0.7123665338E-02 after 20 steps, step: 0.0013913488 xmylbfgs> Eigenvalue, RMS, % change= 1.847161315 0.1806718911E-01 0.5262249999E-02 after 21 steps, step: 0.0012589587 xmylbfgs> Eigenvalue, RMS, % change= 1.847112685 0.4190994665E-01 0.2632732980E-02 after 22 steps, step: 0.0039644261 xmylbfgs> Eigenvalue, RMS, % change= 1.846973703 0.1267359635E-01 0.7524858578E-02 after 23 steps, step: 0.0007053983 xmylbfgs> Eigenvalue, RMS, % change= 1.846939455 0.1124293605E-01 0.1854319576E-02 after 24 steps, step: 0.0004623520 xmylbfgs> Eigenvalue, RMS, % change= 1.846889717 0.1166143444E-01 0.2693067759E-02 after 25 steps, step: 0.0012767740 xmylbfgs> Eigenvalue, RMS, % change= 1.846900858 0.2752645528E-01 0.6032435389E-03 after 26 steps, step: 0.0014499535 xmylbfgs> Eigenvalue, RMS, % change= 1.846864080 0.4801396913E-02 0.1991358887E-02 after 27 steps, step: 0.0004841860 xmylbfgs> Eigenvalue, RMS, % change= 1.846861409 0.3450371938E-02 0.1446584283E-03 after 28 steps, step: 0.0001062895 xmylbfgs> Eigenvalue, RMS, % change= 1.846856549 0.3520499127E-02 0.2631559184E-03 after 29 steps, step: 0.0002532496 xmylbfgs> Eigenvalue, RMS, % change= 1.846852030 0.3988129281E-02 0.2446894352E-03 after 30 steps, step: 0.0002937241 xmylbfgs> Eigenvalue, RMS, % change= 1.846851944 0.7993209529E-02 0.4616782009E-05 after 31 steps, step: 0.0005233066 xmylbfgs> Eigenvalue, RMS, % change= 1.846847908 0.1606860660E-02 0.2185281593E-03 after 32 steps, step: 0.0001472498 xmylbfgs> Eigenvalue, RMS, % change= 1.846847454 0.1269634724E-02 0.2462289725E-04 after 33 steps, step: 0.0000448455 xmylbfgs> Eigenvalue, RMS, % change= 1.846846800 0.1093113525E-02 0.3539542733E-04 after 34 steps, step: 0.0000969239 xmylbfgs> Eigenvalue, RMS, % change= 1.846846573 0.2355454845E-02 0.1231145450E-04 after 35 steps, step: 0.0001152363 xmylbfgs> Eigenvalue, RMS, % change= 1.846846232 0.6335678934E-03 0.1846718516E-04 after 36 steps, step: 0.0000489064 xmylbfgs> Smallest eigenvalue converged in 36 steps. Eigenvalue= 1.8468462 RMS force= 0.0006336 % change= 0.18467E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0015135846 beig> Overlap with previous vector= 0.9870479 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.180961E+01 0.184685E+01 -0.200000E+00 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.8855945 0.2377092552 after 0 steps mylbfgs> Energy and RMS force= -169.9043917 0.1580900706 after 1 steps, step: 0.41613E-01 mylbfgs> Energy and RMS force= -169.9112916 0.1803200174 after 2 steps, step: 0.26291E-01 mylbfgs> Energy and RMS force= -169.9168766 0.8677802438E-01 after 3 steps, step: 0.99314E-02 bfgsts> RMS grad= 0.2609259 subspace grad= 0.0867780 unscaled EF step length= 0.6123837 BFGSTS> Beginning of optimization cycle 13. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 9.270565556 3.863658278 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 7.765115242 3.166879236 19.38735314 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 7.032416875 1.348697583 10.41886994 after 2 steps, step: 0.0350475190 xmylbfgs> Eigenvalue, RMS, % change= 6.703241525 1.068708295 4.910689088 after 3 steps, step: 0.0355877571 xmylbfgs> Eigenvalue, RMS, % change= 6.389334487 1.036407529 4.912984879 after 4 steps, step: 0.0518617371 xmylbfgs> Eigenvalue, RMS, % change= 6.239409771 2.060509522 2.402866965 after 5 steps, step: 0.0855657395 xmylbfgs> Eigenvalue, RMS, % change= 5.987075099 0.7482071140 4.214656875 after 6 steps, step: 0.0264780822 xmylbfgs> Eigenvalue, RMS, % change= 5.880493063 0.6582657867 1.812467671 after 7 steps, step: 0.0217729402 xmylbfgs> Eigenvalue, RMS, % change= 5.721282150 0.8468006026 2.782783801 after 8 steps, step: 0.0503058048 xmylbfgs> Eigenvalue, RMS, % change= 5.479146324 1.028029736 4.419225400 after 9 steps, step: 0.0924136346 eigenvalue increased from 5.4791463242 to 5.541003787 decreasing step to 0.02000000 xmylbfgs> Eigenvalue, RMS, % change= 5.422112906 0.9222205933 1.051867030 after 10 steps, step: 0.0200000000 xmylbfgs> Eigenvalue, RMS, % change= 5.165275837 0.6264919002 4.972378573 after 11 steps, step: 0.1397484993 xmylbfgs> Eigenvalue, RMS, % change= 5.030404878 0.8483860623 2.681115379 after 12 steps, step: 0.0865145878 xmylbfgs> Eigenvalue, RMS, % change= 4.942883209 0.6244789294 1.770660285 after 13 steps, step: 0.0883216161 xmylbfgs> Eigenvalue, RMS, % change= 4.901998949 0.2734492191 0.8340324010 after 14 steps, step: 0.0301683109 xmylbfgs> Eigenvalue, RMS, % change= 4.883766024 0.2396731624 0.3733373878 after 15 steps, step: 0.0197681540 xmylbfgs> Eigenvalue, RMS, % change= 4.860730712 0.2893768249 0.4739063669 after 16 steps, step: 0.0204278588 xmylbfgs> Eigenvalue, RMS, % change= 4.859449461 0.4732135673 0.2636616907E-01 after 17 steps, step: 0.0351918233 xmylbfgs> Eigenvalue, RMS, % change= 4.845028684 0.8814454664E-01 0.2976407035 after 18 steps, step: 0.0109010436 xmylbfgs> Eigenvalue, RMS, % change= 4.844085453 0.6451349360E-01 0.1947181321E-01 after 19 steps, step: 0.0024552349 xmylbfgs> Eigenvalue, RMS, % change= 4.842556564 0.7080256086E-01 0.3157193923E-01 after 20 steps, step: 0.0056853265 xmylbfgs> Eigenvalue, RMS, % change= 4.840370678 0.1064781391 0.4515945980E-01 after 21 steps, step: 0.0068945352 xmylbfgs> Eigenvalue, RMS, % change= 4.838198350 0.1277626295 0.4489952536E-01 after 22 steps, step: 0.0126457608 xmylbfgs> Eigenvalue, RMS, % change= 4.836358386 0.7023876232E-01 0.3804442265E-01 after 23 steps, step: 0.0046442694 xmylbfgs> Eigenvalue, RMS, % change= 4.835158080 0.6499885184E-01 0.2482453754E-01 after 24 steps, step: 0.0046400429 xmylbfgs> Eigenvalue, RMS, % change= 4.834102640 0.7463454202E-01 0.2183321825E-01 after 25 steps, step: 0.0060098919 xmylbfgs> Eigenvalue, RMS, % change= 4.833177769 0.7651368765E-01 0.1913587480E-01 after 26 steps, step: 0.0074198336 xmylbfgs> Eigenvalue, RMS, % change= 4.832541748 0.4426297265E-01 0.1316121095E-01 after 27 steps, step: 0.0026051755 xmylbfgs> Eigenvalue, RMS, % change= 4.831826260 0.5056315792E-01 0.1480781954E-01 after 28 steps, step: 0.0049503559 xmylbfgs> Eigenvalue, RMS, % change= 4.831006038 0.6376070700E-01 0.1697828788E-01 after 29 steps, step: 0.0054708235 xmylbfgs> Eigenvalue, RMS, % change= 4.828799888 0.1151046961 0.4568733393E-01 after 30 steps, step: 0.0182386920 xmylbfgs> Eigenvalue, RMS, % change= 4.827685984 0.1657269838 0.2307324129E-01 after 31 steps, step: 0.0280601191 xmylbfgs> Eigenvalue, RMS, % change= 4.825481284 0.6694558767E-01 0.4568871564E-01 after 32 steps, step: 0.0030804831 xmylbfgs> Eigenvalue, RMS, % change= 4.824160953 0.6277164152E-01 0.2736912231E-01 after 33 steps, step: 0.0051018960 xmylbfgs> Eigenvalue, RMS, % change= 4.822882971 0.7870334322E-01 0.2649830345E-01 after 34 steps, step: 0.0088956746 xmylbfgs> Eigenvalue, RMS, % change= 4.820630238 0.1222553350 0.4673109116E-01 after 35 steps, step: 0.0232840302 xmylbfgs> Eigenvalue, RMS, % change= 4.818668287 0.1430603139 0.4071561861E-01 after 36 steps, step: 0.0345626010 xmylbfgs> Eigenvalue, RMS, % change= 4.816651767 0.7088999213E-01 0.4186560253E-01 after 37 steps, step: 0.0041097673 xmylbfgs> Eigenvalue, RMS, % change= 4.814785967 0.7918214367E-01 0.3875146209E-01 after 38 steps, step: 0.0095559622 xmylbfgs> Eigenvalue, RMS, % change= 4.813352604 0.8503269087E-01 0.2977890398E-01 after 39 steps, step: 0.0114780565 xmylbfgs> Eigenvalue, RMS, % change= 4.812520331 0.2905354819 0.1729390964E-01 after 40 steps, step: 0.0456131640 xmylbfgs> Eigenvalue, RMS, % change= 4.808138954 0.9431646559E-01 0.9112417676E-01 after 41 steps, step: 0.0071564057 xmylbfgs> Eigenvalue, RMS, % change= 4.806265736 0.8164334155E-01 0.3897449971E-01 after 42 steps, step: 0.0081674638 xmylbfgs> Eigenvalue, RMS, % change= 4.803754791 0.1158026452 0.5227045198E-01 after 43 steps, step: 0.0205443129 xmylbfgs> Eigenvalue, RMS, % change= 4.799789224 0.1306303382 0.8261961609E-01 after 44 steps, step: 0.0325521835 xmylbfgs> Eigenvalue, RMS, % change= 4.793008770 0.2334929768 0.1414654939 after 45 steps, step: 0.0848661228 xmylbfgs> Eigenvalue, RMS, % change= 4.787948200 0.1867751215 0.1056939302 after 46 steps, step: 0.0998104758 xmylbfgs> Eigenvalue, RMS, % change= 4.783902767 0.7960266123E-01 0.8456343346E-01 after 47 steps, step: 0.0101551729 xmylbfgs> Eigenvalue, RMS, % change= 4.781687807 0.7308912481E-01 0.4632173301E-01 after 48 steps, step: 0.0064583375 xmylbfgs> Eigenvalue, RMS, % change= 4.780380749 0.1163850954 0.2734212277E-01 after 49 steps, step: 0.0198361040 xmylbfgs> Eigenvalue, RMS, % change= 4.778984390 0.5645760553E-01 0.2921873081E-01 after 50 steps, step: 0.0207637302 xmylbfgs> Eigenvalue, RMS, % change= 4.778406748 0.3192262692E-01 0.1208860721E-01 after 51 steps, step: 0.0117156516 xmylbfgs> Eigenvalue, RMS, % change= 4.778175537 0.3761715835E-01 0.4838888911E-02 after 52 steps, step: 0.0049675747 xmylbfgs> Eigenvalue, RMS, % change= 4.777984969 0.2100093501E-01 0.3988450423E-02 after 53 steps, step: 0.0012931532 xmylbfgs> Eigenvalue, RMS, % change= 4.777840132 0.1587177199E-01 0.3031433184E-02 after 54 steps, step: 0.0027155561 xmylbfgs> Eigenvalue, RMS, % change= 4.777758164 0.2476337402E-01 0.1715620741E-02 after 55 steps, step: 0.0015749595 xmylbfgs> Eigenvalue, RMS, % change= 4.777678441 0.1533994652E-01 0.1668653425E-02 after 56 steps, step: 0.0014046398 xmylbfgs> Eigenvalue, RMS, % change= 4.777621342 0.1258946441E-01 0.1195138965E-02 after 57 steps, step: 0.0020406797 xmylbfgs> Eigenvalue, RMS, % change= 4.777585929 0.1625640893E-01 0.7412415073E-03 after 58 steps, step: 0.0023821638 xmylbfgs> Eigenvalue, RMS, % change= 4.777557052 0.9638224508E-02 0.6044188791E-03 after 59 steps, step: 0.0005053348 xmylbfgs> Eigenvalue, RMS, % change= 4.777533491 0.8929624477E-02 0.4931749231E-03 after 60 steps, step: 0.0006918068 xmylbfgs> Eigenvalue, RMS, % change= 4.777506746 0.1094649084E-01 0.5598072383E-03 after 61 steps, step: 0.0019671830 xmylbfgs> Eigenvalue, RMS, % change= 4.777526158 0.2887157870E-01 0.4063196495E-03 after 62 steps, step: 0.0016875317 xmylbfgs> Eigenvalue, RMS, % change= 4.777486083 0.5658106575E-02 0.8388221253E-03 after 63 steps, step: 0.0005503990 xmylbfgs> Eigenvalue, RMS, % change= 4.777482019 0.3995683865E-02 0.8507210352E-04 after 64 steps, step: 0.0001187076 xmylbfgs> Eigenvalue, RMS, % change= 4.777474885 0.3541454686E-02 0.1493225865E-03 after 65 steps, step: 0.0004222348 xmylbfgs> Eigenvalue, RMS, % change= 4.777470593 0.2729232023E-02 0.8983159687E-04 after 66 steps, step: 0.0003274209 xmylbfgs> Eigenvalue, RMS, % change= 4.777475965 0.1218463772E-01 0.1124380975E-03 after 67 steps, step: 0.0004623138 xmylbfgs> Eigenvalue, RMS, % change= 4.777468234 0.1456054976E-02 0.1618159365E-03 after 68 steps, step: 0.0002011714 xmylbfgs> Eigenvalue, RMS, % change= 4.777467979 0.1213509611E-02 0.5354204068E-05 after 69 steps, step: 0.0000468758 xmylbfgs> Eigenvalue, RMS, % change= 4.777466955 0.1583567467E-02 0.2141682086E-04 after 70 steps, step: 0.0003077565 xmylbfgs> Eigenvalue, RMS, % change= 4.777466842 0.3842160848E-02 0.2379646819E-05 after 71 steps, step: 0.0003023486 xmylbfgs> Eigenvalue, RMS, % change= 4.777466074 0.1486804001E-02 0.1606261861E-04 after 72 steps, step: 0.0000393699 xmylbfgs> Eigenvalue, RMS, % change= 4.777465648 0.1029927818E-02 0.8923677801E-05 after 73 steps, step: 0.0000788149 xmylbfgs> Eigenvalue, RMS, % change= 4.777465136 0.1297276704E-02 0.1070841451E-04 after 74 steps, step: 0.0001917171 xmylbfgs> Eigenvalue, RMS, % change= 4.777464568 0.1540344453E-02 0.1189823976E-04 after 75 steps, step: 0.0002847417 xmylbfgs> Eigenvalue, RMS, % change= 4.777465051 0.5015087782E-02 0.1011350277E-04 after 76 steps, step: 0.0006654291 xmylbfgs> Eigenvalue, RMS, % change= 4.777463801 0.9784661711E-03 0.2617613167E-04 after 77 steps, step: 0.0002006180 xmylbfgs> Smallest eigenvalue converged in 77 steps. Eigenvalue= 4.7774638 RMS force= 0.0009785 % change= 0.26176E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012612551 beig> Overlap with previous vector= 0.7285330 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.167818E+01 0.477746E+01 -0.200000E+00 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.4704500 0.2496306040 after 0 steps mylbfgs> Energy and RMS force= -169.5306374 0.2488149861 after 1 steps, step: 0.89162E-01 energy increase: -169.530637401310 to -169.528306298834 decreasing step to 0.91749655E-02 mylbfgs> Energy and RMS force= -169.5403764 0.2019170989 after 2 steps, step: 0.91750E-02 mylbfgs> Energy and RMS force= -169.5825297 0.1943477607 after 3 steps, step: 0.68782E-01 bfgsts> RMS grad= 0.3463601 subspace grad= 0.1943478 unscaled EF step length= 0.3161585 BFGSTS> Beginning of optimization cycle 14. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 10.69754944 3.221017297 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 9.528567205 3.877593094 12.26818484 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 8.519088738 1.946488069 11.84960620 after 2 steps, step: 0.0386649123 xmylbfgs> Eigenvalue, RMS, % change= 7.718467288 1.685173346 10.37280357 after 3 steps, step: 0.0675525873 xmylbfgs> Eigenvalue, RMS, % change= 7.021623105 1.697719788 9.924260700 after 4 steps, step: 0.0857892618 xmylbfgs> Eigenvalue, RMS, % change= 6.634179300 3.344321466 5.840116577 after 5 steps, step: 0.1498284096 xmylbfgs> Eigenvalue, RMS, % change= 6.024981388 1.087056659 10.11119989 after 6 steps, step: 0.0544139177 xmylbfgs> Eigenvalue, RMS, % change= 5.817844453 0.9055819655 3.560372520 after 7 steps, step: 0.0260210381 xmylbfgs> Eigenvalue, RMS, % change= 5.521025940 0.9054457574 5.376147768 after 8 steps, step: 0.0670372841 xmylbfgs> Eigenvalue, RMS, % change= 5.332031407 1.265814430 3.544512764 after 9 steps, step: 0.0863119509 xmylbfgs> Eigenvalue, RMS, % change= 5.223389195 0.6499147754 2.079917992 after 10 steps, step: 0.0633375804 xmylbfgs> Eigenvalue, RMS, % change= 5.179966081 0.3599080856 0.8382895431 after 11 steps, step: 0.0144733587 xmylbfgs> Eigenvalue, RMS, % change= 5.140637569 0.3528663876 0.7650512505 after 12 steps, step: 0.0171337882 xmylbfgs> Eigenvalue, RMS, % change= 5.095022999 0.4767429100 0.8952770166 after 13 steps, step: 0.0305755750 xmylbfgs> Eigenvalue, RMS, % change= 5.073253220 0.7264065536 0.4291088563 after 14 steps, step: 0.0527930047 xmylbfgs> Eigenvalue, RMS, % change= 5.038583367 0.2590766398 0.6880873102 after 15 steps, step: 0.0102484405 xmylbfgs> Eigenvalue, RMS, % change= 5.024645787 0.2404449657 0.2773843285 after 16 steps, step: 0.0097750583 xmylbfgs> Eigenvalue, RMS, % change= 5.003881654 0.2996515661 0.4149605238 after 17 steps, step: 0.0196410950 xmylbfgs> Eigenvalue, RMS, % change= 4.967889822 0.3685228704 0.7244893310 after 18 steps, step: 0.0398836485 eigenvalue increased from 4.9678898222 to 5.024404317 decreasing step to 0.00953058 xmylbfgs> Eigenvalue, RMS, % change= 4.958726151 0.3359894910 0.1847988865 after 19 steps, step: 0.0095305811 xmylbfgs> Eigenvalue, RMS, % change= 4.918733566 0.3062112526 0.8130667113 after 20 steps, step: 0.0613652566 xmylbfgs> Eigenvalue, RMS, % change= 4.872218426 0.2932979720 0.9547014546 after 21 steps, step: 0.0576505258 xmylbfgs> Eigenvalue, RMS, % change= 4.849609695 1.289776079 0.4661969170 after 22 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 4.740732777 0.3236302732 2.296626350 after 23 steps, step: 0.0365433952 xmylbfgs> Eigenvalue, RMS, % change= 4.716113182 0.2884833212 0.5220314760 after 24 steps, step: 0.0205068990 xmylbfgs> Eigenvalue, RMS, % change= 4.665005292 0.2740403343 1.095559089 after 25 steps, step: 0.0633855658 eigenvalue increased from 4.6650052923 to 4.787710623 decreasing step to 0.01248942 xmylbfgs> Eigenvalue, RMS, % change= 4.656305492 0.1927450653 0.1868391154 after 26 steps, step: 0.0124894186 xmylbfgs> Eigenvalue, RMS, % change= 4.637149175 0.1551419060 0.4131054814 after 27 steps, step: 0.0573961748 xmylbfgs> Eigenvalue, RMS, % change= 4.627498441 0.3132846625 0.2085518487 after 28 steps, step: 0.0329353555 xmylbfgs> Eigenvalue, RMS, % change= 4.618414721 0.1699440384 0.1966848148 after 29 steps, step: 0.0304436853 xmylbfgs> Eigenvalue, RMS, % change= 4.614002933 0.1519873286 0.9561737026E-01 after 30 steps, step: 0.0048021730 xmylbfgs> Eigenvalue, RMS, % change= 4.606586458 0.6034131500 0.1609971855 after 31 steps, step: 0.0434346382 xmylbfgs> Eigenvalue, RMS, % change= 4.584908339 0.1574278210 0.4728146617 after 32 steps, step: 0.0299135015 xmylbfgs> Eigenvalue, RMS, % change= 4.579088824 0.1473502379 0.1270889419 after 33 steps, step: 0.0171700401 xmylbfgs> Eigenvalue, RMS, % change= 4.566850578 0.1902407456 0.2679799955 after 34 steps, step: 0.0399847100 xmylbfgs> Eigenvalue, RMS, % change= 4.570088663 0.3863321960 0.7085388477E-01 after 35 steps, step: 0.0426044039 xmylbfgs> Eigenvalue, RMS, % change= 4.560861214 0.7535694070E-01 0.2023181280 after 36 steps, step: 0.0186458439 xmylbfgs> Eigenvalue, RMS, % change= 4.559830614 0.5261500276E-01 0.2260170811E-01 after 37 steps, step: 0.0025757769 xmylbfgs> Eigenvalue, RMS, % change= 4.558425104 0.7152486797E-01 0.3083324487E-01 after 38 steps, step: 0.0117575867 xmylbfgs> Eigenvalue, RMS, % change= 4.559571863 0.1889950647 0.2515058796E-01 after 39 steps, step: 0.0131923570 xmylbfgs> Eigenvalue, RMS, % change= 4.557939207 0.2462492141E-01 0.3582006259E-01 after 40 steps, step: 0.0057449840 xmylbfgs> Eigenvalue, RMS, % change= 4.557859938 0.1989828644E-01 0.1739152775E-02 after 41 steps, step: 0.0014449147 xmylbfgs> Eigenvalue, RMS, % change= 4.557638704 0.1430657270E-01 0.4854149277E-02 after 42 steps, step: 0.0059618705 xmylbfgs> Eigenvalue, RMS, % change= 4.557540137 0.2586307125E-01 0.2162712458E-02 after 43 steps, step: 0.0025032122 xmylbfgs> Eigenvalue, RMS, % change= 4.557478206 0.1785414143E-01 0.1358885376E-02 after 44 steps, step: 0.0024853822 xmylbfgs> Eigenvalue, RMS, % change= 4.557450239 0.7109962454E-02 0.6136537013E-03 after 45 steps, step: 0.0012006737 xmylbfgs> Eigenvalue, RMS, % change= 4.557440207 0.6444152798E-02 0.2201425137E-03 after 46 steps, step: 0.0007203383 xmylbfgs> Eigenvalue, RMS, % change= 4.557425228 0.7824264367E-02 0.3286557677E-03 after 47 steps, step: 0.0007544942 xmylbfgs> Eigenvalue, RMS, % change= 4.557424404 0.1456526207E-01 0.1808542502E-04 after 48 steps, step: 0.0008281635 xmylbfgs> Eigenvalue, RMS, % change= 4.557413092 0.3958867567E-02 0.2482074836E-03 after 49 steps, step: 0.0002556088 xmylbfgs> Eigenvalue, RMS, % change= 4.557410620 0.2901162030E-02 0.5425643917E-04 after 50 steps, step: 0.0000847132 xmylbfgs> Eigenvalue, RMS, % change= 4.557405731 0.3762692621E-02 0.1072657189E-03 after 51 steps, step: 0.0005277183 xmylbfgs> Eigenvalue, RMS, % change= 4.557402946 0.6730653951E-02 0.6111655163E-04 after 52 steps, step: 0.0009782956 xmylbfgs> Eigenvalue, RMS, % change= 4.557400018 0.2604618989E-02 0.6423478430E-04 after 53 steps, step: 0.0005621104 xmylbfgs> Eigenvalue, RMS, % change= 4.557398967 0.1582464276E-02 0.2307463658E-04 after 54 steps, step: 0.0003233229 xmylbfgs> Eigenvalue, RMS, % change= 4.557398285 0.1574158020E-02 0.1496733407E-04 after 55 steps, step: 0.0002692629 xmylbfgs> Eigenvalue, RMS, % change= 4.557398057 0.3145620368E-02 0.4989111607E-05 after 56 steps, step: 0.0003224740 xmylbfgs> Eigenvalue, RMS, % change= 4.557397517 0.9461375573E-03 0.1184914147E-04 after 57 steps, step: 0.0000373328 xmylbfgs> Smallest eigenvalue converged in 57 steps. Eigenvalue= 4.5573975 RMS force= 0.0009461 % change= 0.11849E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012262050 beig> Overlap with previous vector= 0.6385825 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.215526E+01 0.455740E+01 -0.200000E+00 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.0501756 0.3501135408 after 0 steps mylbfgs> Energy and RMS force= -169.3301524 0.5866881647 after 1 steps, step: 0.20000 energy increase: -169.330152423768 to -169.129953600152 decreasing step to 0.19913733E-01 mylbfgs> Energy and RMS force= -169.3672482 0.4458269109 after 2 steps, step: 0.19914E-01 mylbfgs> Energy and RMS force= -169.4456358 0.2751819165 after 3 steps, step: 0.87781E-01 bfgsts> RMS grad= 0.4198895 subspace grad= 0.2751819 unscaled EF step length= 0.3980027 BFGSTS> Beginning of optimization cycle 15. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 9.408596270 4.329896128 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 7.877092997 3.423191855 19.44249323 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 7.108563295 1.449558122 10.81132249 after 2 steps, step: 0.0322876306 xmylbfgs> Eigenvalue, RMS, % change= 6.738657532 1.129870414 5.489309423 after 3 steps, step: 0.0350301170 xmylbfgs> Eigenvalue, RMS, % change= 6.381168021 1.059166540 5.602258248 after 4 steps, step: 0.0533778106 xmylbfgs> Eigenvalue, RMS, % change= 6.047304879 1.334437564 5.520858436 after 5 steps, step: 0.0793070824 xmylbfgs> Eigenvalue, RMS, % change= 5.979588479 1.951118568 1.132459196 after 6 steps, step: 0.1066859447 xmylbfgs> Eigenvalue, RMS, % change= 5.757331365 0.5380500384 3.860419002 after 7 steps, step: 0.0298845473 xmylbfgs> Eigenvalue, RMS, % change= 5.711151829 0.4679848686 0.8085853436 after 8 steps, step: 0.0119082125 xmylbfgs> Eigenvalue, RMS, % change= 5.620281883 0.5184239401 1.616821863 after 9 steps, step: 0.0355618367 xmylbfgs> Eigenvalue, RMS, % change= 5.584104656 1.328700538 0.6478608260 after 10 steps, step: 0.0637004359 xmylbfgs> Eigenvalue, RMS, % change= 5.488885421 0.4678964087 1.734764490 after 11 steps, step: 0.0229302413 xmylbfgs> Eigenvalue, RMS, % change= 5.450945935 0.3562471580 0.6960165570 after 12 steps, step: 0.0174723231 xmylbfgs> Eigenvalue, RMS, % change= 5.397955761 0.4573299012 0.9816711432 after 13 steps, step: 0.0365287996 xmylbfgs> Eigenvalue, RMS, % change= 5.315259529 0.5680587688 1.555826797 after 14 steps, step: 0.0599157307 xmylbfgs> Eigenvalue, RMS, % change= 5.255967579 1.378457862 1.128088182 after 15 steps, step: 0.1586952130 xmylbfgs> Eigenvalue, RMS, % change= 5.112828205 0.5449942594 2.799612433 after 16 steps, step: 0.0391014081 xmylbfgs> Eigenvalue, RMS, % change= 5.032714228 0.5188686961 1.591864232 after 17 steps, step: 0.0293216724 xmylbfgs> Eigenvalue, RMS, % change= 4.932614956 0.5547872772 2.029334784 after 18 steps, step: 0.0752239327 xmylbfgs> Eigenvalue, RMS, % change= 4.808954770 0.5494000293 2.571456626 after 19 steps, step: 0.1262974961 eigenvalue increased from 4.8089547704 to 4.975515168 decreasing step to 0.02000000 xmylbfgs> Eigenvalue, RMS, % change= 4.786981492 0.4236850823 0.4590215848 after 20 steps, step: 0.0200000000 xmylbfgs> Eigenvalue, RMS, % change= 4.728313399 0.3080436309 1.240782657 after 21 steps, step: 0.0867851958 xmylbfgs> Eigenvalue, RMS, % change= 4.686736332 0.3603043414 0.8871219581 after 22 steps, step: 0.0539474674 xmylbfgs> Eigenvalue, RMS, % change= 4.651741250 0.8199557061 0.7523007086 after 23 steps, step: 0.1158263393 xmylbfgs> Eigenvalue, RMS, % change= 4.607615239 0.3183804210 0.9576756956 after 24 steps, step: 0.0170558983 xmylbfgs> Eigenvalue, RMS, % change= 4.592400160 0.2834320876 0.3313099566 after 25 steps, step: 0.0220239883 xmylbfgs> Eigenvalue, RMS, % change= 4.565964531 0.2687639953 0.5789714006 after 26 steps, step: 0.0272208036 xmylbfgs> Eigenvalue, RMS, % change= 4.553514401 0.4356459779 0.2734180398 after 27 steps, step: 0.0329874248 xmylbfgs> Eigenvalue, RMS, % change= 4.538104690 0.1802939251 0.3395627006 after 28 steps, step: 0.0320519958 xmylbfgs> Eigenvalue, RMS, % change= 4.531407939 0.1515181777 0.1477852290 after 29 steps, step: 0.0229522919 xmylbfgs> Eigenvalue, RMS, % change= 4.521124396 0.1721617057 0.2274554294 after 30 steps, step: 0.0355184073 xmylbfgs> Eigenvalue, RMS, % change= 4.523513212 0.6690286693 0.5280887098E-01 after 31 steps, step: 0.0390858057 xmylbfgs> Eigenvalue, RMS, % change= 4.502489475 0.1990720971 0.4669358482 after 32 steps, step: 0.0185865962 xmylbfgs> Eigenvalue, RMS, % change= 4.497976704 0.1091693935 0.1003289012 after 33 steps, step: 0.0087616521 xmylbfgs> Eigenvalue, RMS, % change= 4.493545930 0.1177839751 0.9860306402E-01 after 34 steps, step: 0.0153829272 xmylbfgs> Eigenvalue, RMS, % change= 4.489597956 0.1136066207 0.8793603416E-01 after 35 steps, step: 0.0097003409 eigenvalue increased from 4.4895979556 to 4.494342306 decreasing step to 0.00216814 xmylbfgs> Eigenvalue, RMS, % change= 4.488772277 0.9383671585E-01 0.1839431875E-01 after 36 steps, step: 0.0021681387 xmylbfgs> Eigenvalue, RMS, % change= 4.486278385 0.3057276531E-01 0.5558931260E-01 after 37 steps, step: 0.0141363694 xmylbfgs> Eigenvalue, RMS, % change= 4.485946420 0.4424283286E-01 0.7400123298E-02 after 38 steps, step: 0.0041662801 xmylbfgs> Eigenvalue, RMS, % change= 4.485825770 0.3746525609E-01 0.2689586327E-02 after 39 steps, step: 0.0041919280 xmylbfgs> Eigenvalue, RMS, % change= 4.485742778 0.1188466044E-01 0.1850114811E-02 after 40 steps, step: 0.0010986418 xmylbfgs> Eigenvalue, RMS, % change= 4.485723935 0.1033854455E-01 0.4200792030E-03 after 41 steps, step: 0.0003710914 xmylbfgs> Eigenvalue, RMS, % change= 4.485673117 0.1105282117E-01 0.1132896115E-02 after 42 steps, step: 0.0013129099 xmylbfgs> Eigenvalue, RMS, % change= 4.485668256 0.2058374128E-01 0.1083475646E-03 after 43 steps, step: 0.0010957262 xmylbfgs> Eigenvalue, RMS, % change= 4.485644496 0.5119861445E-02 0.5297020106E-03 after 44 steps, step: 0.0002934763 xmylbfgs> Eigenvalue, RMS, % change= 4.485641313 0.3409947146E-02 0.7096491303E-04 after 45 steps, step: 0.0001658178 xmylbfgs> Eigenvalue, RMS, % change= 4.485636936 0.4256191762E-02 0.9757685062E-04 after 46 steps, step: 0.0002728680 xmylbfgs> Eigenvalue, RMS, % change= 4.485631308 0.4982573843E-02 0.1254561082E-03 after 47 steps, step: 0.0003355672 xmylbfgs> Eigenvalue, RMS, % change= 4.485627699 0.1133728013E-01 0.8046938668E-04 after 48 steps, step: 0.0006721970 xmylbfgs> Eigenvalue, RMS, % change= 4.485620252 0.3641183650E-02 0.1660079867E-03 after 49 steps, step: 0.0002918447 xmylbfgs> Eigenvalue, RMS, % change= 4.485617552 0.2803662437E-02 0.6019377186E-04 after 50 steps, step: 0.0001705062 xmylbfgs> Eigenvalue, RMS, % change= 4.485613943 0.3692297445E-02 0.8046963345E-04 after 51 steps, step: 0.0003306705 xmylbfgs> Eigenvalue, RMS, % change= 4.485610873 0.4874986418E-02 0.6843091622E-04 after 52 steps, step: 0.0004162287 xmylbfgs> Eigenvalue, RMS, % change= 4.485609281 0.2917588072E-02 0.3548270989E-04 after 53 steps, step: 0.0003782750 xmylbfgs> Eigenvalue, RMS, % change= 4.485608486 0.8902071119E-03 0.1774135809E-04 after 54 steps, step: 0.0001263436 xmylbfgs> Smallest eigenvalue converged in 54 steps. Eigenvalue= 4.4856085 RMS force= 0.0008902 % change= 0.17741E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0013730608 beig> Overlap with previous vector= 0.6194180 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.210127E+01 0.448561E+01 -0.200000E+00 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -168.9293148 0.4100502069 after 0 steps mylbfgs> Energy and RMS force= -169.2024240 0.4746071489 after 1 steps, step: 0.20000 energy increase: -169.202423989921 to -168.822496093019 decreasing step to 0.14695260E-01 mylbfgs> Energy and RMS force= -169.2258869 0.3035498191 after 2 steps, step: 0.14695E-01 mylbfgs> Energy and RMS force= -169.2590038 0.1933554437 after 3 steps, step: 0.50157E-01 bfgsts> RMS grad= 0.3913073 subspace grad= 0.1933554 unscaled EF step length= 0.3952615 BFGSTS> Beginning of optimization cycle 16. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 9.866724213 4.699975572 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 8.236918688 3.994017371 19.78659236 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 7.244511835 2.007457203 13.69874018 after 2 steps, step: 0.0328841474 xmylbfgs> Eigenvalue, RMS, % change= 6.398185917 1.678401404 13.22759183 after 3 steps, step: 0.0587096934 xmylbfgs> Eigenvalue, RMS, % change= 5.585757577 1.894783325 14.54464016 after 4 steps, step: 0.0856117973 xmylbfgs> Eigenvalue, RMS, % change= 4.639767269 2.610514982 20.38874481 after 5 steps, step: 0.1600549736 xmylbfgs> Eigenvalue, RMS, % change= 4.278828385 2.808415824 8.435460636 after 6 steps, step: 0.1733217375 xmylbfgs> Eigenvalue, RMS, % change= 3.764199278 1.016928298 13.67167542 after 7 steps, step: 0.0416166438 xmylbfgs> Eigenvalue, RMS, % change= 3.569956675 0.9410200707 5.441035288 after 8 steps, step: 0.0276648486 xmylbfgs> Eigenvalue, RMS, % change= 3.259714447 1.131737133 9.517466435 after 9 steps, step: 0.0652084179 xmylbfgs> Eigenvalue, RMS, % change= 3.126742911 2.623252343 4.252717278 after 10 steps, step: 0.1424215346 xmylbfgs> Eigenvalue, RMS, % change= 2.799763877 0.6974329640 11.67880752 after 11 steps, step: 0.0499633522 xmylbfgs> Eigenvalue, RMS, % change= 2.740349231 0.4721990743 2.168141380 after 12 steps, step: 0.0122090036 xmylbfgs> Eigenvalue, RMS, % change= 2.665476387 0.4991663356 2.808985451 after 13 steps, step: 0.0296975079 xmylbfgs> Eigenvalue, RMS, % change= 2.603177592 0.4240982804 2.393182688 after 14 steps, step: 0.0361436796 eigenvalue increased from 2.6031775917 to 2.634342991 decreasing step to 0.00512052 xmylbfgs> Eigenvalue, RMS, % change= 2.593692017 0.3671768338 0.3657170910 after 15 steps, step: 0.0051205154 xmylbfgs> Eigenvalue, RMS, % change= 2.561563633 0.2072078930 1.254248893 after 16 steps, step: 0.0299378138 xmylbfgs> Eigenvalue, RMS, % change= 2.546751205 0.2310769068 0.5816205600 after 17 steps, step: 0.0130716125 xmylbfgs> Eigenvalue, RMS, % change= 2.519758965 0.3169636460 1.071223078 after 18 steps, step: 0.0363205707 xmylbfgs> Eigenvalue, RMS, % change= 2.497137842 0.3663801678 0.9058820210 after 19 steps, step: 0.0284141617 xmylbfgs> Eigenvalue, RMS, % change= 2.466330415 0.3684170963 1.249120051 after 20 steps, step: 0.0328331184 xmylbfgs> Eigenvalue, RMS, % change= 2.396861362 0.5264355980 2.898334207 after 21 steps, step: 0.1036359182 xmylbfgs> Eigenvalue, RMS, % change= 2.360798533 0.6941967951 1.527569111 after 22 steps, step: 0.1230803616 xmylbfgs> Eigenvalue, RMS, % change= 2.314375308 0.3467127188 2.005864140 after 23 steps, step: 0.0161323096 xmylbfgs> Eigenvalue, RMS, % change= 2.275744691 0.3266518408 1.697493444 after 24 steps, step: 0.0278991647 xmylbfgs> Eigenvalue, RMS, % change= 2.235047788 0.4343547928 1.820851610 after 25 steps, step: 0.0611723552 xmylbfgs> Eigenvalue, RMS, % change= 2.187409990 0.9918966901 2.177817507 after 26 steps, step: 0.1779038857 xmylbfgs> Eigenvalue, RMS, % change= 2.115800953 0.4698068017 3.384488357 after 27 steps, step: 0.0638649062 xmylbfgs> Eigenvalue, RMS, % change= 2.057471761 0.4013929483 2.834993571 after 28 steps, step: 0.0496092205 xmylbfgs> Eigenvalue, RMS, % change= 2.010810164 0.4023590638 2.320537169 after 29 steps, step: 0.0722758892 eigenvalue increased from 2.0108101637 to 2.054320902 decreasing step to 0.01335586 xmylbfgs> Eigenvalue, RMS, % change= 1.999432783 0.3909727176 0.5690304227 after 30 steps, step: 0.0133558647 xmylbfgs> Eigenvalue, RMS, % change= 1.954157682 0.2807029497 2.316860171 after 31 steps, step: 0.0947010591 xmylbfgs> Eigenvalue, RMS, % change= 1.931446690 0.2780973088 1.175853950 after 32 steps, step: 0.0542626433 xmylbfgs> Eigenvalue, RMS, % change= 1.926560998 0.3425021380 0.2535965306 after 33 steps, step: 0.0340134798 xmylbfgs> Eigenvalue, RMS, % change= 1.920205108 0.1086616357 0.3310005796 after 34 steps, step: 0.0095225641 xmylbfgs> Eigenvalue, RMS, % change= 1.918344367 0.9030590530E-01 0.9699722984E-01 after 35 steps, step: 0.0078410952 xmylbfgs> Eigenvalue, RMS, % change= 1.915234833 0.8595886394E-01 0.1623578430 after 36 steps, step: 0.0066151127 xmylbfgs> Eigenvalue, RMS, % change= 1.913164425 0.1308739142 0.1082190228 after 37 steps, step: 0.0113189617 xmylbfgs> Eigenvalue, RMS, % change= 1.911700934 0.6340476011E-01 0.7655437289E-01 after 38 steps, step: 0.0127562200 xmylbfgs> Eigenvalue, RMS, % change= 1.911141027 0.4032257872E-01 0.2929703606E-01 after 39 steps, step: 0.0028496300 xmylbfgs> Eigenvalue, RMS, % change= 1.910618352 0.3689593639E-01 0.2735633917E-01 after 40 steps, step: 0.0041444515 xmylbfgs> Eigenvalue, RMS, % change= 1.910475902 0.7776902005E-01 0.7456236822E-02 after 41 steps, step: 0.0036825697 xmylbfgs> Eigenvalue, RMS, % change= 1.910180089 0.2384807273E-01 0.1548613942E-01 after 42 steps, step: 0.0007045532 xmylbfgs> Eigenvalue, RMS, % change= 1.910103975 0.1599554339E-01 0.3984774590E-02 after 43 steps, step: 0.0009016898 xmylbfgs> Eigenvalue, RMS, % change= 1.910043210 0.1557372302E-01 0.3181373827E-02 after 44 steps, step: 0.0008557878 xmylbfgs> Eigenvalue, RMS, % change= 1.909981989 0.1119782295E-01 0.3205284785E-02 after 45 steps, step: 0.0011900628 xmylbfgs> Eigenvalue, RMS, % change= 1.910021524 0.3321434848E-01 0.2069850906E-02 after 46 steps, step: 0.0008437423 xmylbfgs> Eigenvalue, RMS, % change= 1.909966329 0.4311717128E-02 0.2889839411E-02 after 47 steps, step: 0.0005460436 xmylbfgs> Eigenvalue, RMS, % change= 1.909964169 0.3465262056E-02 0.1130937403E-03 after 48 steps, step: 0.0001050720 xmylbfgs> Eigenvalue, RMS, % change= 1.909957348 0.3545056313E-02 0.3571394027E-03 after 49 steps, step: 0.0004472583 xmylbfgs> Eigenvalue, RMS, % change= 1.909955728 0.6565364753E-02 0.8482068008E-04 after 50 steps, step: 0.0003298917 xmylbfgs> Eigenvalue, RMS, % change= 1.909953113 0.2626776904E-02 0.1369037412E-03 after 51 steps, step: 0.0000973734 xmylbfgs> Eigenvalue, RMS, % change= 1.909951891 0.1476017687E-02 0.6398765913E-04 after 52 steps, step: 0.0001172030 xmylbfgs> Eigenvalue, RMS, % change= 1.909951379 0.1170417171E-02 0.2678553890E-04 after 53 steps, step: 0.0000911665 xmylbfgs> Eigenvalue, RMS, % change= 1.909951351 0.2866426102E-02 0.1488085517E-05 after 54 steps, step: 0.0000955928 xmylbfgs> Eigenvalue, RMS, % change= 1.909950981 0.5859921714E-03 0.1934511546E-04 after 55 steps, step: 0.0000238000 xmylbfgs> Smallest eigenvalue converged in 55 steps. Eigenvalue= 1.9099510 RMS force= 0.0005860 % change= 0.19345E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012375598 beig> Overlap with previous vector= 0.4976631 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.213063E+01 0.190995E+01 -0.200000E+00 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -168.7711596 0.3555570423 after 0 steps mylbfgs> Energy and RMS force= -169.1132669 0.4239828732 after 1 steps, step: 0.20000 energy increase: -169.113266878414 to -168.571925401694 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -169.1473923 0.3045088268 after 2 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -169.2204520 0.3093657100 after 3 steps, step: 0.90844E-01 bfgsts> RMS grad= 0.4520501 subspace grad= 0.3093657 unscaled EF step length= 0.6476405 BFGSTS> Beginning of optimization cycle 17. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 11.68753118 6.043306641 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 8.352451943 2.837674456 39.92934368 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 7.434401226 1.840258721 12.34868402 after 2 steps, step: 0.0467450203 xmylbfgs> Eigenvalue, RMS, % change= 6.549938092 1.376758049 13.50338158 after 3 steps, step: 0.0798160147 xmylbfgs> Eigenvalue, RMS, % change= 6.094319303 2.018803897 7.476122701 after 4 steps, step: 0.0893775826 xmylbfgs> Eigenvalue, RMS, % change= 5.769889754 1.271911119 5.622803273 after 5 steps, step: 0.0565310621 xmylbfgs> Eigenvalue, RMS, % change= 5.606024502 0.8261217944 2.923020618 after 6 steps, step: 0.0213463103 xmylbfgs> Eigenvalue, RMS, % change= 5.425311002 0.6914580036 3.330933456 after 7 steps, step: 0.0439728680 xmylbfgs> Eigenvalue, RMS, % change= 5.282417447 0.9322902286 2.705078805 after 8 steps, step: 0.0547201641 xmylbfgs> Eigenvalue, RMS, % change= 5.151503331 0.7824312148 2.541279865 after 9 steps, step: 0.0702036139 xmylbfgs> Eigenvalue, RMS, % change= 5.054515157 0.5934853283 1.918842281 after 10 steps, step: 0.0277201520 xmylbfgs> Eigenvalue, RMS, % change= 4.886892242 0.7683918491 3.430051377 after 11 steps, step: 0.0655275191 xmylbfgs> Eigenvalue, RMS, % change= 4.696279660 1.016941868 4.058799635 after 12 steps, step: 0.0952408370 xmylbfgs> Eigenvalue, RMS, % change= 4.439523735 1.172294371 5.783411471 after 13 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 4.209359787 0.8640165569 5.467908661 after 14 steps, step: 0.1263900209 xmylbfgs> Eigenvalue, RMS, % change= 3.990964927 0.8035920895 5.472231992 after 15 steps, step: 0.0911800267 xmylbfgs> Eigenvalue, RMS, % change= 3.727959069 0.9203050340 7.054955648 after 16 steps, step: 0.1291138669 xmylbfgs> Eigenvalue, RMS, % change= 3.582444208 1.421865739 4.061887699 after 17 steps, step: 0.1871963770 xmylbfgs> Eigenvalue, RMS, % change= 3.438833517 0.6283175976 4.176145505 after 18 steps, step: 0.0694984890 xmylbfgs> Eigenvalue, RMS, % change= 3.392544585 0.3567211532 1.364431053 after 19 steps, step: 0.0141673555 xmylbfgs> Eigenvalue, RMS, % change= 3.362555447 0.3536313533 0.8918555771 after 20 steps, step: 0.0187837569 xmylbfgs> Eigenvalue, RMS, % change= 3.336319281 0.5630437928 0.7863805298 after 21 steps, step: 0.0283440487 xmylbfgs> Eigenvalue, RMS, % change= 3.311446449 0.2144032052 0.7511168629 after 22 steps, step: 0.0273989710 xmylbfgs> Eigenvalue, RMS, % change= 3.305038689 0.1323203335 0.1938785067 after 23 steps, step: 0.0143689042 xmylbfgs> Eigenvalue, RMS, % change= 3.300247414 0.1153517035 0.1451792648 after 24 steps, step: 0.0109276852 xmylbfgs> Eigenvalue, RMS, % change= 3.297349934 0.2894230243 0.8787297822E-01 after 25 steps, step: 0.0135141031 xmylbfgs> Eigenvalue, RMS, % change= 3.292815649 0.9529807539E-01 0.1377023897 after 26 steps, step: 0.0040339941 xmylbfgs> Eigenvalue, RMS, % change= 3.291481988 0.7047561632E-01 0.4051853536E-01 after 27 steps, step: 0.0038207788 xmylbfgs> Eigenvalue, RMS, % change= 3.289963445 0.8113833470E-01 0.4615685064E-01 after 28 steps, step: 0.0051255819 xmylbfgs> Eigenvalue, RMS, % change= 3.287647672 0.8820808226E-01 0.7043858386E-01 after 29 steps, step: 0.0073606347 eigenvalue increased from 3.2876476723 to 3.290967840 decreasing step to 0.00147178 xmylbfgs> Eigenvalue, RMS, % change= 3.287199092 0.7790251783E-01 0.1364626320E-01 after 30 steps, step: 0.0014717775 xmylbfgs> Eigenvalue, RMS, % change= 3.285428505 0.4297231482E-01 0.5389212486E-01 after 31 steps, step: 0.0097811745 xmylbfgs> Eigenvalue, RMS, % change= 3.284807178 0.4279176699E-01 0.1891517389E-01 after 32 steps, step: 0.0042731564 xmylbfgs> Eigenvalue, RMS, % change= 3.284901794 0.7874032839E-01 0.2880325703E-02 after 33 steps, step: 0.0035500131 xmylbfgs> Eigenvalue, RMS, % change= 3.284562013 0.1136919005E-01 0.1034480503E-01 after 34 steps, step: 0.0017353264 xmylbfgs> Eigenvalue, RMS, % change= 3.284547716 0.9050048023E-02 0.4352538333E-03 after 35 steps, step: 0.0001748599 xmylbfgs> Eigenvalue, RMS, % change= 3.284519750 0.1409347927E-01 0.8514779698E-03 after 36 steps, step: 0.0008316822 xmylbfgs> Eigenvalue, RMS, % change= 3.284514634 0.1389242067E-01 0.1557584078E-03 after 37 steps, step: 0.0004661995 xmylbfgs> Eigenvalue, RMS, % change= 3.284506050 0.4298211922E-02 0.2613286782E-03 after 38 steps, step: 0.0001819491 xmylbfgs> Eigenvalue, RMS, % change= 3.284503748 0.3208279979E-02 0.7009151581E-04 after 39 steps, step: 0.0000746344 xmylbfgs> Eigenvalue, RMS, % change= 3.284496927 0.4450521009E-02 0.2076789967E-03 after 40 steps, step: 0.0003689591 xmylbfgs> Eigenvalue, RMS, % change= 3.284491356 0.5073973212E-02 0.1696048016E-03 after 41 steps, step: 0.0003410040 xmylbfgs> Eigenvalue, RMS, % change= 3.284478566 0.1403827808E-01 0.3894002955E-03 after 42 steps, step: 0.0013755458 xmylbfgs> Eigenvalue, RMS, % change= 3.284457961 0.7589606405E-02 0.6273710787E-03 after 43 steps, step: 0.0012752534 xmylbfgs> Eigenvalue, RMS, % change= 3.284436275 0.7651734887E-02 0.6602583360E-03 after 44 steps, step: 0.0012435987 xmylbfgs> Eigenvalue, RMS, % change= 3.284396826 0.1311335451E-01 0.1201113470E-02 after 45 steps, step: 0.0030362819 xmylbfgs> Eigenvalue, RMS, % change= 3.284371530 0.2543648248E-01 0.7701723499E-03 after 46 steps, step: 0.0041527777 xmylbfgs> Eigenvalue, RMS, % change= 3.284327050 0.1481113175E-01 0.1354310170E-02 after 47 steps, step: 0.0017373447 xmylbfgs> Eigenvalue, RMS, % change= 3.284263727 0.1260886787E-01 0.1928090247E-02 after 48 steps, step: 0.0038853962 xmylbfgs> Eigenvalue, RMS, % change= 3.284213818 0.1619356652E-01 0.1519648979E-02 after 49 steps, step: 0.0041361874 xmylbfgs> Eigenvalue, RMS, % change= 3.284105730 0.2460430442E-01 0.3291238767E-02 after 50 steps, step: 0.0092663997 xmylbfgs> Eigenvalue, RMS, % change= 3.283995056 0.4077093553E-01 0.3370106673E-02 after 51 steps, step: 0.0211496278 xmylbfgs> Eigenvalue, RMS, % change= 3.283824299 0.2222847284E-01 0.5199962444E-02 after 52 steps, step: 0.0051117519 xmylbfgs> Eigenvalue, RMS, % change= 3.283652575 0.2803753501E-01 0.5229663141E-02 after 53 steps, step: 0.0067553042 xmylbfgs> Eigenvalue, RMS, % change= 3.283405903 0.3945478404E-01 0.7512687236E-02 after 54 steps, step: 0.0150422302 xmylbfgs> Eigenvalue, RMS, % change= 3.282650937 0.7260168406E-01 0.2299866425E-01 after 55 steps, step: 0.0522029700 xmylbfgs> Eigenvalue, RMS, % change= 3.280432082 0.1294595228 0.6763909076E-01 after 56 steps, step: 0.1676335207 xmylbfgs> Eigenvalue, RMS, % change= 3.277467954 0.1855687861 0.9043958751E-01 after 57 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.274287280 0.2273000098 0.9714094183E-01 after 58 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.270943068 0.2581264507 0.1022399947 after 59 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.267430884 0.2803709529 0.1074906998 after 60 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.263676035 0.2992140555 0.1150496813 after 61 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.260077847 0.3108799333 0.1103712421 after 62 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.255990663 0.3123252843 0.1255281218 after 63 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.251297898 0.3184028938 0.1443351374 after 64 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.247664466 0.3385851880 0.1118782858 after 65 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.241893609 0.3161928149 0.1780088512 after 66 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.233170560 0.2948045004 0.2697986014 after 67 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.221735938 0.2625451999 0.3549211468 after 68 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.201101407 0.2042671422 0.6446072119 after 69 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.178017067 0.5703521254 0.7263755758 after 70 steps, step: 0.0912089620 xmylbfgs> Eigenvalue, RMS, % change= 3.163440113 0.3121589503 0.4607943958 after 71 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.152917174 0.1464302204 0.3337524707 after 72 steps, step: 0.1303830795 xmylbfgs> Eigenvalue, RMS, % change= 3.146556054 0.1649631117 0.2021613320 after 73 steps, step: 0.0947082472 xmylbfgs> Eigenvalue, RMS, % change= 3.139590433 0.1583906449 0.2218640016 after 74 steps, step: 0.1265778415 xmylbfgs> Eigenvalue, RMS, % change= 3.133372701 0.2388859430 0.1984357656 after 75 steps, step: 0.1710005223 xmylbfgs> Eigenvalue, RMS, % change= 3.128749739 0.1141931711 0.1477574736 after 76 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.127424065 0.6251744934E-01 0.4238868043E-01 after 77 steps, step: 0.0562268935 xmylbfgs> Eigenvalue, RMS, % change= 3.126073693 0.7282115295E-01 0.4319707054E-01 after 78 steps, step: 0.0892379099 xmylbfgs> Eigenvalue, RMS, % change= 3.124503621 0.8180615061E-01 0.5025028813E-01 after 79 steps, step: 0.1436165808 xmylbfgs> Eigenvalue, RMS, % change= 3.123967673 0.1697328077 0.1715600899E-01 after 80 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.122279622 0.5202426956E-01 0.5406468326E-01 after 81 steps, step: 0.1762249170 xmylbfgs> Eigenvalue, RMS, % change= 3.121866996 0.3081510647E-01 0.1321729523E-01 after 82 steps, step: 0.0806190839 xmylbfgs> Eigenvalue, RMS, % change= 3.121387294 0.3497805671E-01 0.1536821825E-01 after 83 steps, step: 0.1349753703 xmylbfgs> Eigenvalue, RMS, % change= 3.120904381 0.5820715953E-01 0.1547350402E-01 after 84 steps, step: 0.1746466285 xmylbfgs> Eigenvalue, RMS, % change= 3.120377812 0.3508725501E-01 0.1687516840E-01 after 85 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.120003015 0.2778273663E-01 0.1201271539E-01 after 86 steps, step: 0.1272891431 xmylbfgs> Eigenvalue, RMS, % change= 3.119622363 0.6143820623E-01 0.1220186004E-01 after 87 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.119204848 0.1873665432E-01 0.1338529952E-01 after 88 steps, step: 0.1720602913 xmylbfgs> Eigenvalue, RMS, % change= 3.119113273 0.1631023051E-01 0.2935922480E-02 after 89 steps, step: 0.0474867853 xmylbfgs> Eigenvalue, RMS, % change= 3.119010472 0.1640855638E-01 0.3295959534E-02 after 90 steps, step: 0.0805661392 xmylbfgs> Eigenvalue, RMS, % change= 3.118949991 0.2139855415E-01 0.1939158943E-02 after 91 steps, step: 0.0652611997 xmylbfgs> Eigenvalue, RMS, % change= 3.118898604 0.1367293026E-01 0.1647583239E-02 after 92 steps, step: 0.0559709544 xmylbfgs> Eigenvalue, RMS, % change= 3.118847218 0.9235488944E-02 0.1647610385E-02 after 93 steps, step: 0.0942672533 xmylbfgs> Eigenvalue, RMS, % change= 3.118823514 0.1250686979E-01 0.7600207436E-03 after 94 steps, step: 0.0849850009 xmylbfgs> Eigenvalue, RMS, % change= 3.118805580 0.7333035262E-02 0.5750309915E-03 after 95 steps, step: 0.0569902990 xmylbfgs> Eigenvalue, RMS, % change= 3.118796712 0.5189671727E-02 0.2843267503E-03 after 96 steps, step: 0.0285592993 xmylbfgs> Eigenvalue, RMS, % change= 3.118790971 0.4416428222E-02 0.1840836836E-03 after 97 steps, step: 0.0093019801 xmylbfgs> Eigenvalue, RMS, % change= 3.118784946 0.3940292246E-02 0.1931971105E-03 after 98 steps, step: 0.0005104354 xmylbfgs> Eigenvalue, RMS, % change= 3.118778466 0.7227084262E-02 0.2077784563E-03 after 99 steps, step: 0.0033248136 xmylbfgs> Eigenvalue, RMS, % change= 3.118772241 0.4758512336E-02 0.1995770734E-03 after 100 steps, step: 0.0117734922 xmylbfgs> **WARNING - Smallest eigenvalue did not converge, value= 3.118772 RMS force= 0.4758512E-02 xmylbfgs> Diagonal inverse Hessian elements are now 0.0023730170 beig> Overlap with previous vector= 0.0631278 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.298234E+00 0.311877E+01 -0.947666E-01 0.100000E+00 0.203312E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.1784758 0.4420184119 after 0 steps mylbfgs> Energy and RMS force= -169.5701672 0.8200605276 after 1 steps, step: 0.20000 mylbfgs> Energy and RMS force= -169.8973096 0.7766238643 after 2 steps, step: 0.20000 mylbfgs> Energy and RMS force= -170.1468795 0.8137352955 after 3 steps, step: 0.20000 bfgsts> RMS grad= 0.8716752 subspace grad= 0.8137353 unscaled EF step length= 0.0947666 BFGSTS> Beginning of optimization cycle 18. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 28.67383250 8.974475570 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 20.95854265 6.024488863 36.81214855 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 12.47036525 3.891888895 68.06679059 after 2 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 8.554570286 4.860195873 45.77430347 after 3 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 5.878571812 3.061380092 45.52123473 after 4 steps, step: 0.1834541187 xmylbfgs> Eigenvalue, RMS, % change= 4.522429947 1.802385497 29.98701763 after 5 steps, step: 0.0825385597 xmylbfgs> Eigenvalue, RMS, % change= 3.604181359 1.812162125 25.47731362 after 6 steps, step: 0.0981044988 xmylbfgs> Eigenvalue, RMS, % change= 2.831937223 2.071974296 27.26911207 after 7 steps, step: 0.1135034971 xmylbfgs> Eigenvalue, RMS, % change= 1.977045429 1.688403014 43.24087764 after 8 steps, step: 0.1203663489 xmylbfgs> Eigenvalue, RMS, % change= 0.8549378379 1.944126019 131.2501963 after 9 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -0.1619022783 1.713284570 628.0579416 after 10 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -1.069360110 1.752567724 84.85989175 after 11 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -1.791577859 1.807686745 40.31182599 after 12 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= -2.354413368 1.128091543 23.90555190 after 13 steps, step: 0.1436266424 xmylbfgs> Eigenvalue, RMS, % change= -2.638830495 1.005766901 10.77815066 after 14 steps, step: 0.0692151053 xmylbfgs> Eigenvalue, RMS, % change= -2.855207157 0.8448327756 7.578317456 after 15 steps, step: 0.0564279307 xmylbfgs> Eigenvalue, RMS, % change= -3.003800856 0.8035652257 4.946855875 after 16 steps, step: 0.0537497561 xmylbfgs> Eigenvalue, RMS, % change= -3.113599519 0.5463365710 3.526422135 after 17 steps, step: 0.0432139384 xmylbfgs> Eigenvalue, RMS, % change= -3.190917994 0.4923575275 2.423079356 after 18 steps, step: 0.0387681737 xmylbfgs> Eigenvalue, RMS, % change= -3.271160864 0.5488628687 2.453039562 after 19 steps, step: 0.0608360619 xmylbfgs> Eigenvalue, RMS, % change= -3.327635625 0.5552288155 1.697143775 after 20 steps, step: 0.0440634443 xmylbfgs> Eigenvalue, RMS, % change= -3.368234132 0.3639923263 1.205335083 after 21 steps, step: 0.0208885949 xmylbfgs> Eigenvalue, RMS, % change= -3.399183811 0.2863715709 0.9105032295 after 22 steps, step: 0.0208649769 xmylbfgs> Eigenvalue, RMS, % change= -3.421970035 0.3749783798 0.6658803037 after 23 steps, step: 0.0253771285 xmylbfgs> Eigenvalue, RMS, % change= -3.439702425 0.2281508130 0.5155210419 after 24 steps, step: 0.0217430531 xmylbfgs> Eigenvalue, RMS, % change= -3.447432391 0.1544462030 0.2242238606 after 25 steps, step: 0.0079550567 xmylbfgs> Eigenvalue, RMS, % change= -3.453714129 0.1281160888 0.1818835480 after 26 steps, step: 0.0096463600 xmylbfgs> Eigenvalue, RMS, % change= -3.457589969 0.1585036697 0.1120965796 after 27 steps, step: 0.0097940467 xmylbfgs> Eigenvalue, RMS, % change= -3.460218494 0.9381050197E-01 0.7596413226E-01 after 28 steps, step: 0.0060696149 xmylbfgs> Eigenvalue, RMS, % change= -3.461426132 0.6427521507E-01 0.3488846468E-01 after 29 steps, step: 0.0027700768 xmylbfgs> Eigenvalue, RMS, % change= -3.462342136 0.5658234766E-01 0.2645617439E-01 after 30 steps, step: 0.0028523036 xmylbfgs> Eigenvalue, RMS, % change= -3.463268342 0.7303400274E-01 0.2674371649E-01 after 31 steps, step: 0.0052091968 xmylbfgs> Eigenvalue, RMS, % change= -3.463923690 0.4700111803E-01 0.1891923249E-01 after 32 steps, step: 0.0034723225 xmylbfgs> Eigenvalue, RMS, % change= -3.464272424 0.3365343517E-01 0.1006659789E-01 after 33 steps, step: 0.0014930671 xmylbfgs> Eigenvalue, RMS, % change= -3.464644266 0.2811501746E-01 0.1073245032E-01 after 34 steps, step: 0.0027960958 xmylbfgs> Eigenvalue, RMS, % change= -3.464734618 0.5578238101E-01 0.2607778783E-02 after 35 steps, step: 0.0026504760 xmylbfgs> Eigenvalue, RMS, % change= -3.464907991 0.1937165736E-01 0.5003666129E-02 after 36 steps, step: 0.0004977140 xmylbfgs> Eigenvalue, RMS, % change= -3.464966028 0.1294261871E-01 0.1674969688E-02 after 37 steps, step: 0.0005307284 xmylbfgs> Eigenvalue, RMS, % change= -3.465015254 0.1224263971E-01 0.1420669092E-02 after 38 steps, step: 0.0007885476 xmylbfgs> Eigenvalue, RMS, % change= -3.465057205 0.1328252872E-01 0.1210671012E-02 after 39 steps, step: 0.0010042706 xmylbfgs> Eigenvalue, RMS, % change= -3.465045239 0.2272746836E-01 0.3453213117E-03 after 40 steps, step: 0.0009762905 xmylbfgs> Eigenvalue, RMS, % change= -3.465074798 0.3993434661E-02 0.8530429942E-03 after 41 steps, step: 0.0005116248 xmylbfgs> Eigenvalue, RMS, % change= -3.465077015 0.3317932575E-02 0.6397818364E-04 after 42 steps, step: 0.0000680789 xmylbfgs> Eigenvalue, RMS, % change= -3.465083694 0.3074180294E-02 0.1927544125E-03 after 43 steps, step: 0.0003543566 xmylbfgs> Eigenvalue, RMS, % change= -3.465082955 0.8851445040E-02 0.2132602465E-04 after 44 steps, step: 0.0003122539 xmylbfgs> Eigenvalue, RMS, % change= -3.465086678 0.2381407702E-02 0.1074502395E-03 after 45 steps, step: 0.0000756361 xmylbfgs> Eigenvalue, RMS, % change= -3.465087417 0.1508168053E-02 0.2132599719E-04 after 46 steps, step: 0.0000568304 xmylbfgs> Eigenvalue, RMS, % change= -3.465088497 0.1563951482E-02 0.3116875541E-04 after 47 steps, step: 0.0001464153 xmylbfgs> Eigenvalue, RMS, % change= -3.465089293 0.1717445724E-02 0.2296644608E-04 after 48 steps, step: 0.0001352077 xmylbfgs> Eigenvalue, RMS, % change= -3.465089407 0.2953608225E-02 0.3280920761E-05 after 49 steps, step: 0.0002197185 xmylbfgs> Eigenvalue, RMS, % change= -3.465090003 0.7585561499E-03 0.1722483103E-04 after 50 steps, step: 0.0000705844 xmylbfgs> Smallest eigenvalue converged in 50 steps. Eigenvalue= -3.4650900 RMS force= 0.0007586 % change= 0.17225E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0015963612 beig> Overlap with previous vector= 0.3460879 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.257719E+01 -0.346509E+01 -0.100000E+00 0.909091E-01 0.233395E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.9040982 0.8422339779 after 0 steps mylbfgs> Energy and RMS force= -169.9662376 0.9823374001 after 1 steps, step: 0.20000 mylbfgs> Energy and RMS force= -170.1706471 0.6473599208 after 2 steps, step: 0.69127E-01 mylbfgs> Energy and RMS force= -170.2417688 0.2712957653 after 3 steps, step: 0.60071E-01 bfgsts> RMS grad= 0.3386161 subspace grad= 0.2712958 unscaled EF step length= 0.5327013 BFGSTS> Beginning of optimization cycle 19. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -1.041383484 1.676457991 after 0 steps eigenvalue increased from -1.0413834843 to -.1667332867 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -1.193631363 1.217041719 12.75501659 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -1.470490645 0.6777947623 18.82768062 after 2 steps, step: 0.0362559102 xmylbfgs> Eigenvalue, RMS, % change= -1.570196304 0.5715982710 6.349884954 after 3 steps, step: 0.0233318452 xmylbfgs> Eigenvalue, RMS, % change= -1.613817233 1.053536431 2.702965875 after 4 steps, step: 0.0468513871 xmylbfgs> Eigenvalue, RMS, % change= -1.680804331 0.3417790708 3.985419200 after 5 steps, step: 0.0119244842 xmylbfgs> Eigenvalue, RMS, % change= -1.695410560 0.2705391718 0.8615157565 after 6 steps, step: 0.0055883131 xmylbfgs> Eigenvalue, RMS, % change= -1.730749318 0.2951046599 2.041818381 after 7 steps, step: 0.0239491239 xmylbfgs> Eigenvalue, RMS, % change= -1.740023038 0.7551647327 0.5329653326 after 8 steps, step: 0.0380426574 xmylbfgs> Eigenvalue, RMS, % change= -1.768470696 0.2720988535 1.608602196 after 9 steps, step: 0.0056277940 xmylbfgs> Eigenvalue, RMS, % change= -1.779925981 0.1816223505 0.6435820840 after 10 steps, step: 0.0086247785 xmylbfgs> Eigenvalue, RMS, % change= -1.792856693 0.2240779180 0.7212351410 after 11 steps, step: 0.0167898589 xmylbfgs> Eigenvalue, RMS, % change= -1.808574012 0.2356597314 0.8690448328 after 12 steps, step: 0.0231862681 eigenvalue increased from -1.8085740123 to -1.796521047 decreasing step to 0.00403317 xmylbfgs> Eigenvalue, RMS, % change= -1.811440342 0.1983775264 0.1582348218 after 13 steps, step: 0.0040331652 xmylbfgs> Eigenvalue, RMS, % change= -1.821021840 0.1148846616 0.5261605353 after 14 steps, step: 0.0209627457 xmylbfgs> Eigenvalue, RMS, % change= -1.825804645 0.9792075976E-01 0.2619560245 after 15 steps, step: 0.0085721132 xmylbfgs> Eigenvalue, RMS, % change= -1.826652948 0.3362968730 0.4644028097E-01 after 16 steps, step: 0.0209140333 xmylbfgs> Eigenvalue, RMS, % change= -1.832528341 0.6852180430E-01 0.3206167395 after 17 steps, step: 0.0045447541 xmylbfgs> Eigenvalue, RMS, % change= -1.833058946 0.4803255311E-01 0.2894641739E-01 after 18 steps, step: 0.0018542804 xmylbfgs> Eigenvalue, RMS, % change= -1.834093780 0.4598157558E-01 0.5642211165E-01 after 19 steps, step: 0.0034029209 xmylbfgs> Eigenvalue, RMS, % change= -1.834506321 0.9995803749E-01 0.2248785451E-01 after 20 steps, step: 0.0063268596 xmylbfgs> Eigenvalue, RMS, % change= -1.835106275 0.3140413949E-01 0.3269314004E-01 after 21 steps, step: 0.0016393836 xmylbfgs> Eigenvalue, RMS, % change= -1.835268591 0.2170306124E-01 0.8844284881E-02 after 22 steps, step: 0.0011229331 xmylbfgs> Eigenvalue, RMS, % change= -1.835414139 0.1963024068E-01 0.7929958199E-02 after 23 steps, step: 0.0014947494 xmylbfgs> Eigenvalue, RMS, % change= -1.835522852 0.2819774315E-01 0.5922728690E-02 after 24 steps, step: 0.0017128290 xmylbfgs> Eigenvalue, RMS, % change= -1.835555054 0.2381350921E-01 0.1754335656E-02 after 25 steps, step: 0.0015833215 xmylbfgs> Eigenvalue, RMS, % change= -1.835596095 0.7537241604E-02 0.2235837641E-02 after 26 steps, step: 0.0006950328 xmylbfgs> Eigenvalue, RMS, % change= -1.835606298 0.6112425581E-02 0.5558595923E-03 after 27 steps, step: 0.0002067712 xmylbfgs> Eigenvalue, RMS, % change= -1.835625767 0.7788763281E-02 0.1060612207E-02 after 28 steps, step: 0.0006207891 xmylbfgs> Eigenvalue, RMS, % change= -1.835626279 0.1566417075E-01 0.2787009402E-04 after 29 steps, step: 0.0006542315 xmylbfgs> Eigenvalue, RMS, % change= -1.835639381 0.5038655038E-02 0.7137789799E-03 after 30 steps, step: 0.0001854679 xmylbfgs> Eigenvalue, RMS, % change= -1.835643474 0.3630812686E-02 0.2229586636E-03 after 31 steps, step: 0.0001510537 xmylbfgs> Eigenvalue, RMS, % change= -1.835650608 0.4513261583E-02 0.3886278270E-03 after 32 steps, step: 0.0003877662 xmylbfgs> Eigenvalue, RMS, % change= -1.835657088 0.5108914237E-02 0.3530152660E-03 after 33 steps, step: 0.0004583202 xmylbfgs> Eigenvalue, RMS, % change= -1.835656008 0.1110197193E-01 0.5883591228E-04 after 34 steps, step: 0.0007989766 xmylbfgs> Eigenvalue, RMS, % change= -1.835663198 0.2269284911E-02 0.3917217762E-03 after 35 steps, step: 0.0002654906 xmylbfgs> Eigenvalue, RMS, % change= -1.835664108 0.1887570070E-02 0.4954581276E-04 after 36 steps, step: 0.0000576764 xmylbfgs> Eigenvalue, RMS, % change= -1.835665870 0.1943908120E-02 0.9599492007E-04 after 37 steps, step: 0.0001660467 xmylbfgs> Eigenvalue, RMS, % change= -1.835666296 0.4820013125E-02 0.2322457204E-04 after 38 steps, step: 0.0002314502 xmylbfgs> Eigenvalue, RMS, % change= -1.835667604 0.1445425504E-02 0.7122197021E-04 after 39 steps, step: 0.0000879923 xmylbfgs> Eigenvalue, RMS, % change= -1.835667973 0.1045417034E-02 0.2012794405E-04 after 40 steps, step: 0.0000631867 xmylbfgs> Eigenvalue, RMS, % change= -1.835668400 0.1232298991E-02 0.2322454543E-04 after 41 steps, step: 0.0001035573 xmylbfgs> Eigenvalue, RMS, % change= -1.835668968 0.1838314046E-02 0.3096605099E-04 after 42 steps, step: 0.0001454771 xmylbfgs> Eigenvalue, RMS, % change= -1.835669337 0.1498672162E-02 0.2012792909E-04 after 43 steps, step: 0.0001849989 xmylbfgs> Eigenvalue, RMS, % change= -1.835669565 0.6673283917E-03 0.1238641637E-04 after 44 steps, step: 0.0000393981 xmylbfgs> Smallest eigenvalue converged in 44 steps. Eigenvalue= -1.8356696 RMS force= 0.0006673 % change= 0.12386E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0017932779 beig> Overlap with previous vector= 0.9785096 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.208237E+01 -0.183567E+01 -0.909091E-01 0.826446E-01 0.537444E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.0575392 0.2777572496 after 0 steps mylbfgs> Energy and RMS force= -170.0973783 0.2444879366 after 1 steps, step: 0.49702E-01 mylbfgs> Energy and RMS force= -170.1435900 0.2423429083 after 2 steps, step: 0.52532E-01 mylbfgs> Energy and RMS force= -170.1584053 0.5260223202 after 3 steps, step: 0.60002E-01 bfgsts> RMS grad= 0.5540638 subspace grad= 0.5260223 unscaled EF step length= 0.6520641 BFGSTS> Beginning of optimization cycle 20. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 2.700331606 2.234400055 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 2.517678297 3.653760620 7.254831151 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 1.728508920 1.008820118 45.65607778 after 2 steps, step: 0.0367653021 xmylbfgs> Eigenvalue, RMS, % change= 1.597757091 0.6593281393 8.183461031 after 3 steps, step: 0.0164790638 xmylbfgs> Eigenvalue, RMS, % change= 1.442295030 0.6756668826 10.77879752 after 4 steps, step: 0.0422500429 xmylbfgs> Eigenvalue, RMS, % change= 1.406752148 1.185186564 2.526591658 after 5 steps, step: 0.0369105519 xmylbfgs> Eigenvalue, RMS, % change= 1.340834586 0.4744011854 4.916159074 after 6 steps, step: 0.0078804735 xmylbfgs> Eigenvalue, RMS, % change= 1.304432317 0.3381716679 2.790659904 after 7 steps, step: 0.0126868701 xmylbfgs> Eigenvalue, RMS, % change= 1.266535634 0.4453411086 2.992152934 after 8 steps, step: 0.0218720266 xmylbfgs> Eigenvalue, RMS, % change= 1.211201351 0.4395699278 4.568545345 after 9 steps, step: 0.0361595279 xmylbfgs> Eigenvalue, RMS, % change= 1.176782263 0.7239062675 2.924847622 after 10 steps, step: 0.0632566788 xmylbfgs> Eigenvalue, RMS, % change= 1.155894495 0.5807007891 1.807065269 after 11 steps, step: 0.0267496639 xmylbfgs> Eigenvalue, RMS, % change= 1.135868786 0.1837573863 1.763030144 after 12 steps, step: 0.0186581404 xmylbfgs> Eigenvalue, RMS, % change= 1.130559440 0.1381135261 0.4696211154 after 13 steps, step: 0.0043078581 xmylbfgs> Eigenvalue, RMS, % change= 1.121058602 0.1883568449 0.8474880287 after 14 steps, step: 0.0122720182 xmylbfgs> Eigenvalue, RMS, % change= 1.108953057 0.2226759015 1.091619247 after 15 steps, step: 0.0199069427 eigenvalue increased from 1.1089530574 to 1.117803862 decreasing step to 0.00439034 xmylbfgs> Eigenvalue, RMS, % change= 1.106286334 0.2221532144 0.2410518552 after 16 steps, step: 0.0043903395 xmylbfgs> Eigenvalue, RMS, % change= 1.092681316 0.1378167769 1.245103889 after 17 steps, step: 0.0343449622 xmylbfgs> Eigenvalue, RMS, % change= 1.090043924 0.2498586993 0.2419528672 after 18 steps, step: 0.0140618923 xmylbfgs> Eigenvalue, RMS, % change= 1.086411146 0.6502315801E-01 0.3343833178 after 19 steps, step: 0.0041772685 xmylbfgs> Eigenvalue, RMS, % change= 1.085960605 0.4393668070E-01 0.4148777919E-01 after 20 steps, step: 0.0026867906 xmylbfgs> Eigenvalue, RMS, % change= 1.085317422 0.3840634981E-01 0.5926222795E-01 after 21 steps, step: 0.0028429060 xmylbfgs> Eigenvalue, RMS, % change= 1.084732332 0.1297299893 0.5393858861E-01 after 22 steps, step: 0.0078413582 xmylbfgs> Eigenvalue, RMS, % change= 1.083782877 0.4595408690E-01 0.8760570457E-01 after 23 steps, step: 0.0019662349 xmylbfgs> Eigenvalue, RMS, % change= 1.083433489 0.3249178428E-01 0.3224822545E-01 after 24 steps, step: 0.0027388517 xmylbfgs> Eigenvalue, RMS, % change= 1.083091632 0.3357948085E-01 0.3156301007E-01 after 25 steps, step: 0.0034995791 xmylbfgs> Eigenvalue, RMS, % change= 1.082690829 0.4643716035E-01 0.3701915039E-01 after 26 steps, step: 0.0040889117 xmylbfgs> Eigenvalue, RMS, % change= 1.082589733 0.5486334641E-01 0.9338350192E-02 after 27 steps, step: 0.0044014767 xmylbfgs> Eigenvalue, RMS, % change= 1.082392430 0.1696927663E-01 0.1822846330E-01 after 28 steps, step: 0.0016860501 xmylbfgs> Eigenvalue, RMS, % change= 1.082339395 0.1513531580E-01 0.4900025818E-02 after 29 steps, step: 0.0006887279 xmylbfgs> Eigenvalue, RMS, % change= 1.082233752 0.2040124702E-01 0.9761615160E-02 after 30 steps, step: 0.0014425943 xmylbfgs> Eigenvalue, RMS, % change= 1.082214993 0.4174172076E-01 0.1733327328E-02 after 31 steps, step: 0.0021104889 xmylbfgs> Eigenvalue, RMS, % change= 1.082126403 0.1273227271E-01 0.8186702410E-02 after 32 steps, step: 0.0006072135 xmylbfgs> Eigenvalue, RMS, % change= 1.082101193 0.9255649697E-02 0.2329731862E-02 after 33 steps, step: 0.0006905612 xmylbfgs> Eigenvalue, RMS, % change= 1.082068962 0.1050781192E-01 0.2978573419E-02 after 34 steps, step: 0.0010518581 xmylbfgs> Eigenvalue, RMS, % change= 1.082030195 0.1059701793E-01 0.3582821610E-02 after 35 steps, step: 0.0011322664 xmylbfgs> Eigenvalue, RMS, % change= 1.082044321 0.2816409025E-01 0.1305453882E-02 after 36 steps, step: 0.0018011079 xmylbfgs> Eigenvalue, RMS, % change= 1.081997880 0.5249481694E-02 0.4292159354E-02 after 37 steps, step: 0.0007007011 xmylbfgs> Eigenvalue, RMS, % change= 1.081993133 0.4404282966E-02 0.4386742696E-03 after 38 steps, step: 0.0002028106 xmylbfgs> Eigenvalue, RMS, % change= 1.081982987 0.4752198493E-02 0.9377735501E-03 after 39 steps, step: 0.0004688276 xmylbfgs> Eigenvalue, RMS, % change= 1.081984834 0.1463927704E-01 0.1707427918E-03 after 40 steps, step: 0.0005859535 xmylbfgs> Eigenvalue, RMS, % change= 1.081974375 0.4023977604E-02 0.9666762275E-03 after 41 steps, step: 0.0001639491 xmylbfgs> Eigenvalue, RMS, % change= 1.081971931 0.2632311349E-02 0.2259085418E-03 after 42 steps, step: 0.0001794731 xmylbfgs> Eigenvalue, RMS, % change= 1.081968634 0.2656972947E-02 0.3047147755E-03 after 43 steps, step: 0.0003533651 xmylbfgs> Eigenvalue, RMS, % change= 1.081965962 0.2420218473E-02 0.2469246520E-03 after 44 steps, step: 0.0002675467 xmylbfgs> Eigenvalue, RMS, % change= 1.081970737 0.1172165098E-01 0.4413101964E-03 after 45 steps, step: 0.0004628475 xmylbfgs> Eigenvalue, RMS, % change= 1.081964399 0.1382132502E-02 0.5857901803E-03 after 46 steps, step: 0.0002501747 xmylbfgs> Eigenvalue, RMS, % change= 1.081964172 0.1149646140E-02 0.2101489878E-04 after 47 steps, step: 0.0000254568 xmylbfgs> Eigenvalue, RMS, % change= 1.081963376 0.1482940530E-02 0.7355219981E-04 after 48 steps, step: 0.0001520180 xmylbfgs> Eigenvalue, RMS, % change= 1.081963489 0.3604047719E-02 0.1050745601E-04 after 49 steps, step: 0.0001474666 xmylbfgs> Eigenvalue, RMS, % change= 1.081962864 0.1061123936E-02 0.5779104146E-04 after 50 steps, step: 0.0000407312 xmylbfgs> Eigenvalue, RMS, % change= 1.081962722 0.7199750830E-03 0.1313432933E-04 after 51 steps, step: 0.0000341909 xmylbfgs> Smallest eigenvalue converged in 51 steps. Eigenvalue= 1.0819627 RMS force= 0.0007200 % change= 0.13134E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0009135797 beig> Overlap with previous vector= 0.9599973 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.188646E+01 0.108196E+01 -0.200000E+00 0.826446E-01 0.537444E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.7171094 0.5263476314 after 0 steps mylbfgs> Energy and RMS force= -169.7513449 0.2359858603 after 1 steps, step: 0.52153E-01 mylbfgs> Energy and RMS force= -169.7630051 0.1168199007 after 2 steps, step: 0.16004E-01 mylbfgs> Energy and RMS force= -169.7690292 0.7895830529E-01 after 3 steps, step: 0.76833E-02 bfgsts> RMS grad= 0.2590125 subspace grad= 0.0789583 unscaled EF step length= 0.7535357 BFGSTS> Beginning of optimization cycle 21. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 8.795777376 4.244269917 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 7.015989780 3.166157138 25.36759105 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 6.260357452 1.400953948 12.07011475 after 2 steps, step: 0.0362227769 xmylbfgs> Eigenvalue, RMS, % change= 5.902041096 1.062189842 6.071058305 after 3 steps, step: 0.0386626473 xmylbfgs> Eigenvalue, RMS, % change= 5.617205915 1.012896309 5.070762681 after 4 steps, step: 0.0481042097 xmylbfgs> Eigenvalue, RMS, % change= 5.513955102 2.021957604 1.872536327 after 5 steps, step: 0.0781770575 xmylbfgs> Eigenvalue, RMS, % change= 5.291703076 0.6988395900 4.200009399 after 6 steps, step: 0.0178277741 xmylbfgs> Eigenvalue, RMS, % change= 5.206032341 0.6021816907 1.645605115 after 7 steps, step: 0.0176825089 xmylbfgs> Eigenvalue, RMS, % change= 5.076241337 0.7384316807 2.556832822 after 8 steps, step: 0.0433597048 xmylbfgs> Eigenvalue, RMS, % change= 4.915222178 0.7406408830 3.275928393 after 9 steps, step: 0.0691783924 eigenvalue increased from 4.9152221777 to 5.203585687 decreasing step to 0.01222270 xmylbfgs> Eigenvalue, RMS, % change= 4.887627625 0.6352923120 0.5645796803 after 10 steps, step: 0.0122226983 xmylbfgs> Eigenvalue, RMS, % change= 4.807702624 0.3590083011 1.662436469 after 11 steps, step: 0.0566168259 xmylbfgs> Eigenvalue, RMS, % change= 4.768118458 0.2678532909 0.8301841832 after 12 steps, step: 0.0254427279 xmylbfgs> Eigenvalue, RMS, % change= 4.748126486 0.6136197367 0.4210497042 after 13 steps, step: 0.0379239087 xmylbfgs> Eigenvalue, RMS, % change= 4.726702713 0.2412424169 0.4532498505 after 14 steps, step: 0.0103655335 xmylbfgs> Eigenvalue, RMS, % change= 4.720676941 0.1775711773 0.1276463515 after 15 steps, step: 0.0050075549 xmylbfgs> Eigenvalue, RMS, % change= 4.705153657 0.1914502337 0.3299208724 after 16 steps, step: 0.0134735627 xmylbfgs> Eigenvalue, RMS, % change= 4.691809067 0.3385036397 0.2844231136 after 17 steps, step: 0.0254100983 xmylbfgs> Eigenvalue, RMS, % change= 4.679813259 0.1927839837 0.2563309288 after 18 steps, step: 0.0234968328 xmylbfgs> Eigenvalue, RMS, % change= 4.673259298 0.1237397163 0.1402438964 after 19 steps, step: 0.0142405874 xmylbfgs> Eigenvalue, RMS, % change= 4.667800795 0.1391161592 0.1169395016 after 20 steps, step: 0.0144615011 xmylbfgs> Eigenvalue, RMS, % change= 4.664058395 0.2158906467 0.8023913620E-01 after 21 steps, step: 0.0126448108 xmylbfgs> Eigenvalue, RMS, % change= 4.660508040 0.1120515208 0.7617956340E-01 after 22 steps, step: 0.0046604136 xmylbfgs> Eigenvalue, RMS, % change= 4.657373296 0.8639806943E-01 0.6730712401E-01 after 23 steps, step: 0.0085340655 xmylbfgs> Eigenvalue, RMS, % change= 4.655673337 0.7891077238E-01 0.3651371481E-01 after 24 steps, step: 0.0051060955 xmylbfgs> Eigenvalue, RMS, % change= 4.654494774 0.2384673982 0.2532096570E-01 after 25 steps, step: 0.0166068311 xmylbfgs> Eigenvalue, RMS, % change= 4.651888958 0.6822172168E-01 0.5601629857E-01 after 26 steps, step: 0.0045000531 xmylbfgs> Eigenvalue, RMS, % change= 4.651386575 0.4535798818E-01 0.1080069626E-01 after 27 steps, step: 0.0023597453 xmylbfgs> Eigenvalue, RMS, % change= 4.650479667 0.4129719335E-01 0.1950139321E-01 after 28 steps, step: 0.0032595676 xmylbfgs> Eigenvalue, RMS, % change= 4.649388643 0.1204682476 0.2346597034E-01 after 29 steps, step: 0.0089389732 xmylbfgs> Eigenvalue, RMS, % change= 4.648329679 0.6021731437E-01 0.2278161286E-01 after 30 steps, step: 0.0060953413 xmylbfgs> Eigenvalue, RMS, % change= 4.647826273 0.3522336013E-01 0.1083098394E-01 after 31 steps, step: 0.0037681341 xmylbfgs> Eigenvalue, RMS, % change= 4.647461708 0.3447233490E-01 0.7844395280E-02 after 32 steps, step: 0.0040472624 xmylbfgs> Eigenvalue, RMS, % change= 4.647101576 0.6192784756E-01 0.7749593467E-02 after 33 steps, step: 0.0038688760 xmylbfgs> Eigenvalue, RMS, % change= 4.646677723 0.4123473672E-01 0.9121634380E-02 after 34 steps, step: 0.0028148349 xmylbfgs> Eigenvalue, RMS, % change= 4.646202854 0.3509818356E-01 0.1022060242E-01 after 35 steps, step: 0.0046648748 xmylbfgs> Eigenvalue, RMS, % change= 4.645955357 0.4229289565E-01 0.5327133532E-02 after 36 steps, step: 0.0033008458 xmylbfgs> Eigenvalue, RMS, % change= 4.645693934 0.2977860005E-01 0.5627208487E-02 after 37 steps, step: 0.0023866192 xmylbfgs> Eigenvalue, RMS, % change= 4.645349378 0.3569325610E-01 0.7417232922E-02 after 38 steps, step: 0.0055335271 xmylbfgs> Eigenvalue, RMS, % change= 4.645255729 0.5322708801E-01 0.2016025340E-02 after 39 steps, step: 0.0035330885 xmylbfgs> Eigenvalue, RMS, % change= 4.645109897 0.2423158625E-01 0.3139469126E-02 after 40 steps, step: 0.0005724884 xmylbfgs> Eigenvalue, RMS, % change= 4.644988593 0.1755797912E-01 0.2611499542E-02 after 41 steps, step: 0.0009492447 xmylbfgs> Eigenvalue, RMS, % change= 4.644848161 0.2406018950E-01 0.3023385511E-02 after 42 steps, step: 0.0021295654 xmylbfgs> Eigenvalue, RMS, % change= 4.644678228 0.2369036587E-01 0.3658668962E-02 after 43 steps, step: 0.0031942117 xmylbfgs> Eigenvalue, RMS, % change= 4.644900770 0.9749353071E-01 0.4791103101E-02 after 44 steps, step: 0.0067845976 xmylbfgs> Eigenvalue, RMS, % change= 4.644470522 0.1820068082E-01 0.9263657403E-02 after 45 steps, step: 0.0016530981 xmylbfgs> Eigenvalue, RMS, % change= 4.644420073 0.1375566958E-01 0.1086218159E-02 after 46 steps, step: 0.0004116204 xmylbfgs> Eigenvalue, RMS, % change= 4.644297235 0.1803255654E-01 0.2644934679E-02 after 47 steps, step: 0.0024434586 xmylbfgs> Eigenvalue, RMS, % change= 4.644196281 0.2375724483E-01 0.2173764970E-02 after 48 steps, step: 0.0026520870 xmylbfgs> Eigenvalue, RMS, % change= 4.644084072 0.2312193718E-01 0.2416168766E-02 after 49 steps, step: 0.0053576811 xmylbfgs> Eigenvalue, RMS, % change= 4.643997329 0.1614714962E-01 0.1867853296E-02 after 50 steps, step: 0.0010181184 xmylbfgs> Eigenvalue, RMS, % change= 4.643911865 0.1825849804E-01 0.1840346732E-02 after 51 steps, step: 0.0014348036 xmylbfgs> Eigenvalue, RMS, % change= 4.643822564 0.2265779153E-01 0.1923006528E-02 after 52 steps, step: 0.0023333943 xmylbfgs> Eigenvalue, RMS, % change= 4.643726669 0.2142797386E-01 0.2065040741E-02 after 53 steps, step: 0.0039038113 xmylbfgs> Eigenvalue, RMS, % change= 4.643664312 0.1670849764E-01 0.1342845355E-02 after 54 steps, step: 0.0020835518 xmylbfgs> Eigenvalue, RMS, % change= 4.643626056 0.1266977389E-01 0.8238307829E-03 after 55 steps, step: 0.0007567212 xmylbfgs> Eigenvalue, RMS, % change= 4.643580752 0.1197481992E-01 0.9756308171E-03 after 56 steps, step: 0.0012039491 xmylbfgs> Eigenvalue, RMS, % change= 4.643540905 0.3406969495E-01 0.8581217963E-03 after 57 steps, step: 0.0030002050 xmylbfgs> Eigenvalue, RMS, % change= 4.643467094 0.1598373483E-01 0.1589570420E-02 after 58 steps, step: 0.0011435799 xmylbfgs> Eigenvalue, RMS, % change= 4.643409028 0.1456821875E-01 0.1250494023E-02 after 59 steps, step: 0.0016453070 xmylbfgs> Eigenvalue, RMS, % change= 4.643347239 0.1678538420E-01 0.1330695146E-02 after 60 steps, step: 0.0022223924 xmylbfgs> Eigenvalue, RMS, % change= 4.643224713 0.2018493611E-01 0.2638812397E-02 after 61 steps, step: 0.0044886152 xmylbfgs> Eigenvalue, RMS, % change= 4.643403145 0.7618996408E-01 0.3842687922E-02 after 62 steps, step: 0.0086224947 xmylbfgs> Eigenvalue, RMS, % change= 4.643086640 0.1280879934E-01 0.6816675645E-02 after 63 steps, step: 0.0023636227 xmylbfgs> Eigenvalue, RMS, % change= 4.643061800 0.9475192963E-02 0.5350041656E-03 after 64 steps, step: 0.0003114567 xmylbfgs> Eigenvalue, RMS, % change= 4.643012659 0.1079996194E-01 0.1058389008E-02 after 65 steps, step: 0.0016448822 xmylbfgs> Eigenvalue, RMS, % change= 4.642993758 0.1713351990E-01 0.4070743523E-03 after 66 steps, step: 0.0020367796 xmylbfgs> Eigenvalue, RMS, % change= 4.642968349 0.7311601070E-02 0.5472578385E-03 after 67 steps, step: 0.0008741811 xmylbfgs> Eigenvalue, RMS, % change= 4.642957975 0.5124824855E-02 0.2234335093E-03 after 68 steps, step: 0.0005588503 xmylbfgs> Eigenvalue, RMS, % change= 4.642950984 0.5140156796E-02 0.1505882906E-03 after 69 steps, step: 0.0005697744 xmylbfgs> Eigenvalue, RMS, % change= 4.642947403 0.1003130260E-01 0.7713064736E-04 after 70 steps, step: 0.0006629411 xmylbfgs> Eigenvalue, RMS, % change= 4.642941889 0.3253875016E-02 0.1187568520E-03 after 71 steps, step: 0.0001011514 xmylbfgs> Eigenvalue, RMS, % change= 4.642940297 0.2131123441E-02 0.3428034018E-04 after 72 steps, step: 0.0000943603 xmylbfgs> Eigenvalue, RMS, % change= 4.642939103 0.2080323928E-02 0.2571026174E-04 after 73 steps, step: 0.0001185424 xmylbfgs> Eigenvalue, RMS, % change= 4.642937938 0.4314377347E-02 0.2509811895E-04 after 74 steps, step: 0.0002532642 xmylbfgs> Eigenvalue, RMS, % change= 4.642936688 0.1809680361E-02 0.2693457394E-04 after 75 steps, step: 0.0001612118 xmylbfgs> Eigenvalue, RMS, % change= 4.642936091 0.1557385640E-02 0.1285513921E-04 after 76 steps, step: 0.0000788469 xmylbfgs> Eigenvalue, RMS, % change= 4.642934954 0.1930262177E-02 0.2448598545E-04 after 77 steps, step: 0.0002082134 xmylbfgs> Eigenvalue, RMS, % change= 4.642934329 0.4584663169E-02 0.1346729381E-04 after 78 steps, step: 0.0002987517 xmylbfgs> Eigenvalue, RMS, % change= 4.642933249 0.1902876309E-02 0.2326169472E-04 after 79 steps, step: 0.0001155772 xmylbfgs> Eigenvalue, RMS, % change= 4.642932765 0.1157964660E-02 0.1040654872E-04 after 80 steps, step: 0.0000756475 xmylbfgs> Eigenvalue, RMS, % change= 4.642932396 0.1312613237E-02 0.7957949655E-05 after 81 steps, step: 0.0000861297 xmylbfgs> Eigenvalue, RMS, % change= 4.642931856 0.1510619692E-02 0.1163085085E-04 after 82 steps, step: 0.0001417879 xmylbfgs> Eigenvalue, RMS, % change= 4.642931685 0.3138099411E-02 0.3672900403E-05 after 83 steps, step: 0.0002681998 xmylbfgs> Eigenvalue, RMS, % change= 4.642931088 0.9097728478E-03 0.1285515306E-04 after 84 steps, step: 0.0000391707 xmylbfgs> Smallest eigenvalue converged in 84 steps. Eigenvalue= 4.6429311 RMS force= 0.0009098 % change= 0.12855E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0015166822 beig> Overlap with previous vector= 0.9010570 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.248611E+01 0.464293E+01 -0.200000E+00 0.826446E-01 0.537444E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.1592035 0.2333354562 after 0 steps energy increase: -169.159203515539 to -169.158393233761 decreasing step to 0.90940883E-02 mylbfgs> Energy and RMS force= -169.1714554 0.1889488658 after 1 steps, step: 0.90941E-02 mylbfgs> Energy and RMS force= -169.2093756 0.1916246061 after 2 steps, step: 0.62402E-01 energy increase: -169.209375586202 to -169.196781552362 decreasing step to 0.35301900E-02 mylbfgs> Energy and RMS force= -169.2123688 0.1407210251 after 3 steps, step: 0.35302E-02 bfgsts> RMS grad= 0.3555622 subspace grad= 0.1407210 unscaled EF step length= 0.4344123 BFGSTS> Beginning of optimization cycle 22. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 8.444998940 3.046385543 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 7.373954162 2.642076939 14.52470079 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 6.780456971 1.191969907 8.753055930 after 2 steps, step: 0.0333267941 xmylbfgs> Eigenvalue, RMS, % change= 6.493879312 0.9679953263 4.413042584 after 3 steps, step: 0.0353796925 xmylbfgs> Eigenvalue, RMS, % change= 6.191730563 1.273778231 4.879875596 after 4 steps, step: 0.0608882588 xmylbfgs> Eigenvalue, RMS, % change= 5.906587887 1.678798119 4.827536323 after 5 steps, step: 0.0942014288 xmylbfgs> Eigenvalue, RMS, % change= 5.641122016 0.9816939637 4.705905505 after 6 steps, step: 0.0465139316 xmylbfgs> Eigenvalue, RMS, % change= 5.384152729 1.017653159 4.772696832 after 7 steps, step: 0.0590084922 xmylbfgs> Eigenvalue, RMS, % change= 5.062290938 1.317113072 6.358026326 after 8 steps, step: 0.0895445097 xmylbfgs> Eigenvalue, RMS, % change= 4.569104362 2.146271425 10.79394422 after 9 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 4.039441535 1.443962822 13.11227859 after 10 steps, step: 0.2000000000 xmylbfgs> Eigenvalue, RMS, % change= 3.601970917 1.014137857 12.14531233 after 11 steps, step: 0.1370901673 xmylbfgs> Eigenvalue, RMS, % change= 3.231129142 1.620648332 11.47715733 after 12 steps, step: 0.1665846926 xmylbfgs> Eigenvalue, RMS, % change= 2.965888172 1.118320259 8.943053655 after 13 steps, step: 0.0885121743 xmylbfgs> Eigenvalue, RMS, % change= 2.804028981 0.8363981626 5.772379389 after 14 steps, step: 0.0354663533 xmylbfgs> Eigenvalue, RMS, % change= 2.534998487 0.8167548096 10.61264909 after 15 steps, step: 0.0941704996 xmylbfgs> Eigenvalue, RMS, % change= 2.424835515 1.047460509 4.543111127 after 16 steps, step: 0.0746125820 xmylbfgs> Eigenvalue, RMS, % change= 2.331025314 0.5571532421 4.024417922 after 17 steps, step: 0.0632683580 xmylbfgs> Eigenvalue, RMS, % change= 2.267375095 0.3226621766 2.807220537 after 18 steps, step: 0.0566724466 xmylbfgs> Eigenvalue, RMS, % change= 2.233999368 0.3856843503 1.493989996 after 19 steps, step: 0.0278496778 xmylbfgs> Eigenvalue, RMS, % change= 2.200996619 0.4264522661 1.499445692 after 20 steps, step: 0.0400346947 xmylbfgs> Eigenvalue, RMS, % change= 2.178021674 0.3626762403 1.054853810 after 21 steps, step: 0.0217350790 xmylbfgs> Eigenvalue, RMS, % change= 2.163951706 0.2027073490 0.6501978886 after 22 steps, step: 0.0109103346 xmylbfgs> Eigenvalue, RMS, % change= 2.153910970 0.1708621642 0.4661630116 after 23 steps, step: 0.0116053993 xmylbfgs> Eigenvalue, RMS, % change= 2.146050321 0.2203471964 0.3662844690 after 24 steps, step: 0.0126575611 xmylbfgs> Eigenvalue, RMS, % change= 2.138426510 0.1632778764 0.3565149834 after 25 steps, step: 0.0180496762 xmylbfgs> Eigenvalue, RMS, % change= 2.133417070 0.1252526808 0.2348082822 after 26 steps, step: 0.0123238417 xmylbfgs> Eigenvalue, RMS, % change= 2.127633849 0.1490896518 0.2718146742 after 27 steps, step: 0.0151633873 xmylbfgs> Eigenvalue, RMS, % change= 2.122744462 0.1431110315 0.2303332672 after 28 steps, step: 0.0131663801 xmylbfgs> Eigenvalue, RMS, % change= 2.118682374 0.1291345343 0.1917270660 after 29 steps, step: 0.0131510431 xmylbfgs> Eigenvalue, RMS, % change= 2.116062603 0.1103433312 0.1238040435 after 30 steps, step: 0.0084736891 xmylbfgs> Eigenvalue, RMS, % change= 2.114345932 0.8145692189E-01 0.8119159800E-01 after 31 steps, step: 0.0032231703 xmylbfgs> Eigenvalue, RMS, % change= 2.112302894 0.7581617067E-01 0.9672087012E-01 after 32 steps, step: 0.0062125314 xmylbfgs> Eigenvalue, RMS, % change= 2.110940699 0.1106344396 0.6453026797E-01 after 33 steps, step: 0.0091848380 xmylbfgs> Eigenvalue, RMS, % change= 2.109676160 0.6115094757E-01 0.5993994339E-01 after 34 steps, step: 0.0063397847 xmylbfgs> Eigenvalue, RMS, % change= 2.108844399 0.4594919453E-01 0.3944156937E-01 after 35 steps, step: 0.0046580988 xmylbfgs> Eigenvalue, RMS, % change= 2.108385672 0.4752374538E-01 0.2175723333E-01 after 36 steps, step: 0.0031603036 xmylbfgs> Eigenvalue, RMS, % change= 2.107918277 0.4088913138E-01 0.2217329849E-01 after 37 steps, step: 0.0030824140 xmylbfgs> Eigenvalue, RMS, % change= 2.107447983 0.4632929648E-01 0.2231580707E-01 after 38 steps, step: 0.0044492469 xmylbfgs> Eigenvalue, RMS, % change= 2.107091802 0.3271821336E-01 0.1690390813E-01 after 39 steps, step: 0.0024598765 xmylbfgs> Eigenvalue, RMS, % change= 2.106840242 0.2674741003E-01 0.1194018157E-01 after 40 steps, step: 0.0019118193 xmylbfgs> Eigenvalue, RMS, % change= 2.106680029 0.4347867141E-01 0.7605007589E-02 after 41 steps, step: 0.0029848462 xmylbfgs> Eigenvalue, RMS, % change= 2.106525159 0.1934055459E-01 0.7351912890E-02 after 42 steps, step: 0.0011833479 xmylbfgs> Eigenvalue, RMS, % change= 2.106444100 0.1823461044E-01 0.3848130377E-02 after 43 steps, step: 0.0009641384 xmylbfgs> Eigenvalue, RMS, % change= 2.106343231 0.1781122032E-01 0.4788803898E-02 after 44 steps, step: 0.0015940014 xmylbfgs> Eigenvalue, RMS, % change= 2.106362899 0.4938317411E-01 0.9337338278E-03 after 45 steps, step: 0.0023900409 xmylbfgs> Eigenvalue, RMS, % change= 2.106249553 0.1252335434E-01 0.5381403026E-02 after 46 steps, step: 0.0005146811 xmylbfgs> Eigenvalue, RMS, % change= 2.106228493 0.8518368307E-02 0.9999146227E-03 after 47 steps, step: 0.0002493570 xmylbfgs> Eigenvalue, RMS, % change= 2.106193534 0.9272622637E-02 0.1659804858E-02 after 48 steps, step: 0.0008246731 xmylbfgs> Eigenvalue, RMS, % change= 2.106162441 0.1158489706E-01 0.1476303514E-02 after 49 steps, step: 0.0009949018 xmylbfgs> Eigenvalue, RMS, % change= 2.106156131 0.2036223609E-01 0.2995798554E-03 after 50 steps, step: 0.0017304391 xmylbfgs> Eigenvalue, RMS, % change= 2.106131120 0.5487381685E-02 0.1187537854E-02 after 51 steps, step: 0.0004793895 xmylbfgs> Eigenvalue, RMS, % change= 2.106126175 0.5024417480E-02 0.2348091724E-03 after 52 steps, step: 0.0001421710 xmylbfgs> Eigenvalue, RMS, % change= 2.106114266 0.6272584051E-02 0.5654344801E-03 after 53 steps, step: 0.0004420444 xmylbfgs> Eigenvalue, RMS, % change= 2.106113214 0.1586063663E-01 0.4993099334E-04 after 54 steps, step: 0.0008090797 xmylbfgs> Eigenvalue, RMS, % change= 2.106100993 0.4385273162E-02 0.5802824791E-03 after 55 steps, step: 0.0001626534 xmylbfgs> Eigenvalue, RMS, % change= 2.106098549 0.2786475348E-02 0.1160566305E-03 after 56 steps, step: 0.0001605395 xmylbfgs> Eigenvalue, RMS, % change= 2.106095877 0.2867307684E-02 0.1268527571E-03 after 57 steps, step: 0.0002639038 xmylbfgs> Eigenvalue, RMS, % change= 2.106093319 0.3138097264E-02 0.1214549149E-03 after 58 steps, step: 0.0002664455 xmylbfgs> Eigenvalue, RMS, % change= 2.106093092 0.5579283109E-02 0.1079599360E-04 after 59 steps, step: 0.0003604703 xmylbfgs> Eigenvalue, RMS, % change= 2.106091273 0.1355879809E-02 0.8636802341E-04 after 60 steps, step: 0.0001301912 xmylbfgs> Eigenvalue, RMS, % change= 2.106090960 0.1077621464E-02 0.1484450623E-04 after 61 steps, step: 0.0000409398 xmylbfgs> Eigenvalue, RMS, % change= 2.106090506 0.1179758075E-02 0.2159201372E-04 after 62 steps, step: 0.0000784815 xmylbfgs> Eigenvalue, RMS, % change= 2.106090392 0.2629504114E-02 0.5398003721E-05 after 63 steps, step: 0.0001175314 xmylbfgs> Eigenvalue, RMS, % change= 2.106090022 0.8892720936E-03 0.1754351517E-04 after 64 steps, step: 0.0000409969 xmylbfgs> Smallest eigenvalue converged in 64 steps. Eigenvalue= 2.1060900 RMS force= 0.0008893 % change= 0.17544E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012303993 beig> Overlap with previous vector= 0.4859642 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.170480E+01 0.210609E+01 -0.200000E+00 0.826446E-01 0.537444E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -168.8639007 0.3598349533 after 0 steps mylbfgs> Energy and RMS force= -169.0704677 0.4751786790 after 1 steps, step: 0.12524 mylbfgs> Energy and RMS force= -169.1869024 0.8916274688 after 2 steps, step: 0.15885 mylbfgs> Energy and RMS force= -169.3108484 0.3965500318 after 3 steps, step: 0.91196E-01 bfgsts> RMS grad= 0.4320169 subspace grad= 0.3965500 unscaled EF step length= 0.5576974 BFGSTS> Beginning of optimization cycle 23. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 3.643213574 5.529982033 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 0.6304421447 3.175572081 477.8823013 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= -0.4221254528 1.778295138 249.3494743 after 2 steps, step: 0.0526861898 xmylbfgs> Eigenvalue, RMS, % change= -1.050359799 1.112376522 59.81134720 after 3 steps, step: 0.0646171899 xmylbfgs> Eigenvalue, RMS, % change= -1.323277871 1.146431194 20.62439629 after 4 steps, step: 0.0510739546 xmylbfgs> Eigenvalue, RMS, % change= -1.485507823 0.8310615871 10.92084132 after 5 steps, step: 0.0413225100 xmylbfgs> Eigenvalue, RMS, % change= -1.562360069 0.5319266282 4.918984233 after 6 steps, step: 0.0205980721 xmylbfgs> Eigenvalue, RMS, % change= -1.608513770 0.4264804845 2.869338277 after 7 steps, step: 0.0161123545 xmylbfgs> Eigenvalue, RMS, % change= -1.658656032 0.4820314283 3.023065719 after 8 steps, step: 0.0316121186 xmylbfgs> Eigenvalue, RMS, % change= -1.685775175 0.4224699995 1.608704583 after 9 steps, step: 0.0240907873 xmylbfgs> Eigenvalue, RMS, % change= -1.700511291 0.2152493650 0.8665697432 after 10 steps, step: 0.0054740260 xmylbfgs> Eigenvalue, RMS, % change= -1.710914574 0.1609637148 0.6080539451 after 11 steps, step: 0.0090447806 xmylbfgs> Eigenvalue, RMS, % change= -1.717659643 0.1840173862 0.3926894674 after 12 steps, step: 0.0096606669 xmylbfgs> Eigenvalue, RMS, % change= -1.724052140 0.2350214337 0.3707832872 after 13 steps, step: 0.0171098346 xmylbfgs> Eigenvalue, RMS, % change= -1.729516498 0.1256367502 0.3159471367 after 14 steps, step: 0.0052953001 xmylbfgs> Eigenvalue, RMS, % change= -1.733805220 0.1339445825 0.2473589430 after 15 steps, step: 0.0063869241 xmylbfgs> Eigenvalue, RMS, % change= -1.739165214 0.1510161257 0.3081934537 after 16 steps, step: 0.0108640933 xmylbfgs> Eigenvalue, RMS, % change= -1.742525029 0.3825144249 0.1928130432 after 17 steps, step: 0.0259629794 xmylbfgs> Eigenvalue, RMS, % change= -1.750857479 0.1301789792 0.4759067771 after 18 steps, step: 0.0081837955 xmylbfgs> Eigenvalue, RMS, % change= -1.754062879 0.9120958693E-01 0.1827414757 after 19 steps, step: 0.0056327064 xmylbfgs> Eigenvalue, RMS, % change= -1.757234259 0.1023308140 0.1804756303 after 20 steps, step: 0.0102799951 xmylbfgs> Eigenvalue, RMS, % change= -1.760361840 0.1497268513 0.1776669817 after 21 steps, step: 0.0133621755 xmylbfgs> Eigenvalue, RMS, % change= -1.762787946 0.1025669157 0.1376288932 after 22 steps, step: 0.0158228828 xmylbfgs> Eigenvalue, RMS, % change= -1.764088722 0.5438962606E-01 0.7373644869E-01 after 23 steps, step: 0.0025386451 xmylbfgs> Eigenvalue, RMS, % change= -1.765040281 0.5405088591E-01 0.5391145131E-01 after 24 steps, step: 0.0031266087 xmylbfgs> Eigenvalue, RMS, % change= -1.765849703 0.7894197813E-01 0.4583752862E-01 after 25 steps, step: 0.0050285687 xmylbfgs> Eigenvalue, RMS, % change= -1.766647017 0.4496913244E-01 0.4513149525E-01 after 26 steps, step: 0.0060168326 xmylbfgs> Eigenvalue, RMS, % change= -1.767015533 0.3410030980E-01 0.2085527137E-01 after 27 steps, step: 0.0027324155 xmylbfgs> Eigenvalue, RMS, % change= -1.767313904 0.3231599966E-01 0.1688274533E-01 after 28 steps, step: 0.0030088734 xmylbfgs> Eigenvalue, RMS, % change= -1.767515727 0.3331084852E-01 0.1141843072E-01 after 29 steps, step: 0.0019353082 xmylbfgs> Eigenvalue, RMS, % change= -1.767660365 0.2147992030E-01 0.8182458699E-02 after 30 steps, step: 0.0016563733 xmylbfgs> Eigenvalue, RMS, % change= -1.767729145 0.1463555658E-01 0.3890897936E-02 after 31 steps, step: 0.0008191423 xmylbfgs> Eigenvalue, RMS, % change= -1.767773682 0.1236357304E-01 0.2519373330E-02 after 32 steps, step: 0.0006320617 xmylbfgs> Eigenvalue, RMS, % change= -1.767812478 0.1507798680E-01 0.2194555919E-02 after 33 steps, step: 0.0011974995 xmylbfgs> Eigenvalue, RMS, % change= -1.767836181 0.1020758992E-01 0.1340831572E-02 after 34 steps, step: 0.0005500803 xmylbfgs> Eigenvalue, RMS, % change= -1.767847692 0.6822657004E-02 0.6511190059E-03 after 35 steps, step: 0.0002508324 xmylbfgs> Eigenvalue, RMS, % change= -1.767860340 0.4962019789E-02 0.7154219375E-03 after 36 steps, step: 0.0004524574 xmylbfgs> Eigenvalue, RMS, % change= -1.767865257 0.7240396603E-02 0.2781295527E-03 after 37 steps, step: 0.0004019555 xmylbfgs> Eigenvalue, RMS, % change= -1.767869264 0.3388855906E-02 0.2266831100E-03 after 38 steps, step: 0.0001549915 xmylbfgs> Eigenvalue, RMS, % change= -1.767871339 0.2068960356E-02 0.1173606214E-03 after 39 steps, step: 0.0001498969 xmylbfgs> Eigenvalue, RMS, % change= -1.767872533 0.2253462793E-02 0.6752250368E-04 after 40 steps, step: 0.0001154914 xmylbfgs> Eigenvalue, RMS, % change= -1.767873727 0.2703462837E-02 0.6752245809E-04 after 41 steps, step: 0.0001981160 xmylbfgs> Eigenvalue, RMS, % change= -1.767874522 0.1629835303E-02 0.4501495180E-04 after 42 steps, step: 0.0000814257 xmylbfgs> Eigenvalue, RMS, % change= -1.767875005 0.1254778117E-02 0.2733049898E-04 after 43 steps, step: 0.0000633512 xmylbfgs> Eigenvalue, RMS, % change= -1.767875403 0.1158273148E-02 0.2250746468E-04 after 44 steps, step: 0.0000858675 xmylbfgs> Eigenvalue, RMS, % change= -1.767875688 0.1375073909E-02 0.1607675790E-04 after 45 steps, step: 0.0001047613 xmylbfgs> Eigenvalue, RMS, % change= -1.767875801 0.5494929528E-03 0.6430702747E-05 after 46 steps, step: 0.0000291583 xmylbfgs> Smallest eigenvalue converged in 46 steps. Eigenvalue= -1.7678758 RMS force= 0.0005495 % change= 0.64307E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0019555966 beig> Overlap with previous vector= 0.9499216 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.191057E+01 -0.176788E+01 -0.826446E-01 0.751315E-01 0.203639E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.1583187 0.3884468315 after 0 steps mylbfgs> Energy and RMS force= -169.1984930 0.2558328509 after 1 steps, step: 0.22507E-01 mylbfgs> Energy and RMS force= -169.2329310 0.2632736538 after 2 steps, step: 0.32119E-01 mylbfgs> Energy and RMS force= -169.2648069 0.4127491028 after 3 steps, step: 0.69459E-01 bfgsts> RMS grad= 0.4465611 subspace grad= 0.4127491 unscaled EF step length= 0.6391829 BFGSTS> Beginning of optimization cycle 24. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -0.3368955106 2.749324445 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= -0.6057346695 3.868291631 44.38232983 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= -1.445985504 0.9226114448 58.10921562 after 2 steps, step: 0.0382758587 xmylbfgs> Eigenvalue, RMS, % change= -1.541258996 0.6281649238 6.181536812 after 3 steps, step: 0.0127371452 xmylbfgs> Eigenvalue, RMS, % change= -1.670098356 0.6373590765 7.714477415 after 4 steps, step: 0.0343946783 xmylbfgs> Eigenvalue, RMS, % change= -1.721469943 1.052871681 2.984169797 after 5 steps, step: 0.0334877230 xmylbfgs> Eigenvalue, RMS, % change= -1.781656579 0.4963431260 3.378127796 after 6 steps, step: 0.0114025062 xmylbfgs> Eigenvalue, RMS, % change= -1.827732376 0.4335075750 2.520926915 after 7 steps, step: 0.0190841145 xmylbfgs> Eigenvalue, RMS, % change= -1.871297115 0.5689986843 2.328050367 after 8 steps, step: 0.0229859699 xmylbfgs> Eigenvalue, RMS, % change= -1.990619239 0.7810930916 5.994221365 after 9 steps, step: 0.0678263308 xmylbfgs> Eigenvalue, RMS, % change= -2.160021893 1.149724872 7.842635958 after 10 steps, step: 0.1294530402 xmylbfgs> Eigenvalue, RMS, % change= -2.237590905 1.406983950 3.466630668 after 11 steps, step: 0.1963543754 xmylbfgs> Eigenvalue, RMS, % change= -2.378576454 0.4441512518 5.927307837 after 12 steps, step: 0.0299221968 xmylbfgs> Eigenvalue, RMS, % change= -2.420038186 0.3530048705 1.713267669 after 13 steps, step: 0.0241418358 xmylbfgs> Eigenvalue, RMS, % change= -2.457854663 0.3866536938 1.538596957 after 14 steps, step: 0.0268639164 xmylbfgs> Eigenvalue, RMS, % change= -2.498836210 0.7475816673 1.640025340 after 15 steps, step: 0.0707766731 xmylbfgs> Eigenvalue, RMS, % change= -2.536385495 0.3293460410 1.480424985 after 16 steps, step: 0.0360355071 xmylbfgs> Eigenvalue, RMS, % change= -2.549215310 0.2188904141 0.5032848886 after 17 steps, step: 0.0084977095 xmylbfgs> Eigenvalue, RMS, % change= -2.565129336 0.2263201847 0.6203985675 after 18 steps, step: 0.0169422399 xmylbfgs> Eigenvalue, RMS, % change= -2.581932279 0.4000199332 0.6507894563 after 19 steps, step: 0.0247694362 xmylbfgs> Eigenvalue, RMS, % change= -2.600053506 0.2146710031 0.6969559336 after 20 steps, step: 0.0302205080 xmylbfgs> Eigenvalue, RMS, % change= -2.610832951 0.1854131332 0.4128737876 after 21 steps, step: 0.0178880631 xmylbfgs> Eigenvalue, RMS, % change= -2.619931081 0.2143596144 0.3472660146 after 22 steps, step: 0.0175272765 xmylbfgs> Eigenvalue, RMS, % change= -2.627471446 0.1672647735 0.2869817972 after 23 steps, step: 0.0096797899 xmylbfgs> Eigenvalue, RMS, % change= -2.636876559 0.1256245987 0.3566762768 after 24 steps, step: 0.0200244940 xmylbfgs> Eigenvalue, RMS, % change= -2.637325451 0.2738361461 0.1702074647E-01 after 25 steps, step: 0.0170201312 xmylbfgs> Eigenvalue, RMS, % change= -2.641648052 0.8665375458E-01 0.1636327345 after 26 steps, step: 0.0030734585 xmylbfgs> Eigenvalue, RMS, % change= -2.642972504 0.6542886131E-01 0.5011219971E-01 after 27 steps, step: 0.0026029468 xmylbfgs> Eigenvalue, RMS, % change= -2.644902850 0.7295696512E-01 0.7298361304E-01 after 28 steps, step: 0.0074611908 xmylbfgs> Eigenvalue, RMS, % change= -2.645995806 0.1369023683 0.4130606834E-01 after 29 steps, step: 0.0084852087 xmylbfgs> Eigenvalue, RMS, % change= -2.647278080 0.5252107688E-01 0.4843744419E-01 after 30 steps, step: 0.0048189760 xmylbfgs> Eigenvalue, RMS, % change= -2.647769549 0.3344132863E-01 0.1856159271E-01 after 31 steps, step: 0.0020633882 xmylbfgs> Eigenvalue, RMS, % change= -2.648098103 0.3578253141E-01 0.1240720503E-01 after 32 steps, step: 0.0022002984 xmylbfgs> Eigenvalue, RMS, % change= -2.648167055 0.7520573307E-01 0.2603728000E-02 after 33 steps, step: 0.0032517684 xmylbfgs> Eigenvalue, RMS, % change= -2.648433679 0.1994986412E-01 0.1006723553E-01 after 34 steps, step: 0.0007133424 xmylbfgs> Eigenvalue, RMS, % change= -2.648488675 0.1392213500E-01 0.2076505302E-02 after 35 steps, step: 0.0004212757 xmylbfgs> Eigenvalue, RMS, % change= -2.648551344 0.1602132340E-01 0.2366194238E-02 after 36 steps, step: 0.0008045156 xmylbfgs> Eigenvalue, RMS, % change= -2.648635473 0.1526040827E-01 0.3176286838E-02 after 37 steps, step: 0.0012613577 xmylbfgs> Eigenvalue, RMS, % change= -2.648433906 0.8001782336E-01 0.7610790771E-02 after 38 steps, step: 0.0023106277 xmylbfgs> Eigenvalue, RMS, % change= -2.648697091 0.9142408615E-02 0.9936395907E-02 after 39 steps, step: 0.0009809205 xmylbfgs> Eigenvalue, RMS, % change= -2.648705475 0.6889369753E-02 0.3165472477E-03 after 40 steps, step: 0.0001376671 xmylbfgs> Eigenvalue, RMS, % change= -2.648725342 0.6227326527E-02 0.7500503950E-03 after 41 steps, step: 0.0005714428 xmylbfgs> Eigenvalue, RMS, % change= -2.648735006 0.1036415290E-01 0.3648300485E-03 after 42 steps, step: 0.0005523410 xmylbfgs> Eigenvalue, RMS, % change= -2.648744498 0.4658216604E-02 0.3583905868E-03 after 43 steps, step: 0.0004098700 xmylbfgs> Eigenvalue, RMS, % change= -2.648748563 0.3324579469E-02 0.1534424409E-03 after 44 steps, step: 0.0001616137 xmylbfgs> Eigenvalue, RMS, % change= -2.648752741 0.3852854553E-02 0.1577342884E-03 after 45 steps, step: 0.0002814395 xmylbfgs> Eigenvalue, RMS, % change= -2.648753281 0.5718628292E-02 0.2038742087E-04 after 46 steps, step: 0.0002885534 xmylbfgs> Eigenvalue, RMS, % change= -2.648755242 0.1701800769E-02 0.7403847361E-04 after 47 steps, step: 0.0000779666 xmylbfgs> Eigenvalue, RMS, % change= -2.648755725 0.1238982152E-02 0.1824135974E-04 after 48 steps, step: 0.0000399587 xmylbfgs> Eigenvalue, RMS, % change= -2.648756293 0.1252560094E-02 0.2146041861E-04 after 49 steps, step: 0.0000841722 xmylbfgs> Eigenvalue, RMS, % change= -2.648756492 0.3390054136E-02 0.7511145950E-05 after 50 steps, step: 0.0001396520 xmylbfgs> Eigenvalue, RMS, % change= -2.648757089 0.1118798785E-02 0.2253343277E-04 after 51 steps, step: 0.0000443727 xmylbfgs> Eigenvalue, RMS, % change= -2.648757260 0.7706506530E-03 0.6438123235E-05 after 52 steps, step: 0.0000302570 xmylbfgs> Smallest eigenvalue converged in 52 steps. Eigenvalue= -2.6487573 RMS force= 0.0007707 % change= 0.64381E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008849803 beig> Overlap with previous vector= 0.8197694 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.129660E+01 -0.264876E+01 -0.751315E-01 0.826446E-01 0.287261E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.1751817 0.4327740202 after 0 steps energy increase: -169.175181661063 to -169.167782891932 decreasing step to 0.17336104E-01 mylbfgs> Energy and RMS force= -169.1926474 0.3890358894 after 1 steps, step: 0.17336E-01 mylbfgs> Energy and RMS force= -169.2740024 0.3697225538 after 2 steps, step: 0.13741 mylbfgs> Energy and RMS force= -169.3160228 0.4909036465 after 3 steps, step: 0.31632E-01 bfgsts> RMS grad= 0.5024705 subspace grad= 0.4909036 unscaled EF step length= 0.4080190 BFGSTS> Beginning of optimization cycle 25. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -3.398344290 2.034843912 after 0 steps eigenvalue increased from -3.3983442904 to -2.895703545 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -3.588784296 1.568967607 5.306532503 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -4.038775813 0.8623891240 11.14178005 after 2 steps, step: 0.0469561953 xmylbfgs> Eigenvalue, RMS, % change= -4.191794261 0.7856823994 3.650428388 after 3 steps, step: 0.0284400928 xmylbfgs> Eigenvalue, RMS, % change= -4.299321802 1.101122300 2.501034945 after 4 steps, step: 0.0590264690 xmylbfgs> Eigenvalue, RMS, % change= -4.385047276 0.4772393669 1.954949840 after 5 steps, step: 0.0158153297 xmylbfgs> Eigenvalue, RMS, % change= -4.411779145 0.3747713812 0.6059203645 after 6 steps, step: 0.0079423586 xmylbfgs> Eigenvalue, RMS, % change= -4.460024741 0.3859251983 1.081733819 after 7 steps, step: 0.0279874996 xmylbfgs> Eigenvalue, RMS, % change= -4.461455859 0.8573478061 0.3207738416E-01 after 8 steps, step: 0.0352593315 xmylbfgs> Eigenvalue, RMS, % change= -4.494478759 0.2405551462 0.7347437098 after 9 steps, step: 0.0080330264 xmylbfgs> Eigenvalue, RMS, % change= -4.501666524 0.1597313708 0.1596689806 after 10 steps, step: 0.0046255381 xmylbfgs> Eigenvalue, RMS, % change= -4.510833406 0.1597358149 0.2032192621 after 11 steps, step: 0.0115025957 xmylbfgs> Eigenvalue, RMS, % change= -4.518343673 0.1584014579 0.1662172409 after 12 steps, step: 0.0114879231 xmylbfgs> Eigenvalue, RMS, % change= -4.518195283 0.3340617465 0.3284270282E-02 after 13 steps, step: 0.0197164572 xmylbfgs> Eigenvalue, RMS, % change= -4.524647863 0.7598714361E-01 0.1426095662 after 14 steps, step: 0.0062833551 xmylbfgs> Eigenvalue, RMS, % change= -4.525547212 0.6587506638E-01 0.1987269405E-01 after 15 steps, step: 0.0018008971 xmylbfgs> Eigenvalue, RMS, % change= -4.527746142 0.7191177890E-01 0.4856568248E-01 after 16 steps, step: 0.0061363057 xmylbfgs> Eigenvalue, RMS, % change= -4.527609349 0.2008150561 0.3021322666E-02 after 17 steps, step: 0.0084408813 xmylbfgs> Eigenvalue, RMS, % change= -4.529634509 0.5683668603E-01 0.4470913668E-01 after 18 steps, step: 0.0020404260 xmylbfgs> Eigenvalue, RMS, % change= -4.530127029 0.3948920704E-01 0.1087209695E-01 after 19 steps, step: 0.0018463957 xmylbfgs> Eigenvalue, RMS, % change= -4.530865738 0.4429142941E-01 0.1630391834E-01 after 20 steps, step: 0.0043150726 xmylbfgs> Eigenvalue, RMS, % change= -4.531448724 0.4836837155E-01 0.1286533600E-01 after 21 steps, step: 0.0043381375 xmylbfgs> Eigenvalue, RMS, % change= -4.531348679 0.8772548864E-01 0.2207828712E-02 after 22 steps, step: 0.0053504468 xmylbfgs> Eigenvalue, RMS, % change= -4.531785862 0.1523408065E-01 0.9647029841E-02 after 23 steps, step: 0.0024374807 xmylbfgs> Eigenvalue, RMS, % change= -4.531818405 0.1313799410E-01 0.7180971166E-03 after 24 steps, step: 0.0003643592 xmylbfgs> Eigenvalue, RMS, % change= -4.531904636 0.1747052648E-01 0.1902764364E-02 after 25 steps, step: 0.0011624196 xmylbfgs> Eigenvalue, RMS, % change= -4.531919899 0.3610737958E-01 0.3367768695E-03 after 26 steps, step: 0.0015382224 xmylbfgs> Eigenvalue, RMS, % change= -4.531984104 0.1216507653E-01 0.1416700503E-02 after 27 steps, step: 0.0003616019 xmylbfgs> Eigenvalue, RMS, % change= -4.532006869 0.8241051655E-02 0.5023335116E-03 after 28 steps, step: 0.0004901082 xmylbfgs> Eigenvalue, RMS, % change= -4.532030971 0.9077889514E-02 0.5318059332E-03 after 29 steps, step: 0.0007338985 xmylbfgs> Eigenvalue, RMS, % change= -4.532058114 0.8688951954E-02 0.5989052176E-03 after 30 steps, step: 0.0008672227 xmylbfgs> Eigenvalue, RMS, % change= -4.532036797 0.2575861938E-01 0.4703466240E-03 after 31 steps, step: 0.0012182023 xmylbfgs> Eigenvalue, RMS, % change= -4.532072126 0.3408213055E-02 0.7795150616E-03 after 32 steps, step: 0.0006142684 xmylbfgs> Eigenvalue, RMS, % change= -4.532073632 0.2806133331E-02 0.3323755795E-04 after 33 steps, step: 0.0000726267 xmylbfgs> Eigenvalue, RMS, % change= -4.532077810 0.2622370370E-02 0.9218710405E-04 after 34 steps, step: 0.0002536637 xmylbfgs> Eigenvalue, RMS, % change= -4.532078634 0.6207834675E-02 0.1818656824E-04 after 35 steps, step: 0.0002484487 xmylbfgs> Eigenvalue, RMS, % change= -4.532080823 0.2290545357E-02 0.4828845097E-04 after 36 steps, step: 0.0001075068 xmylbfgs> Eigenvalue, RMS, % change= -4.532081789 0.1536965243E-02 0.2132216861E-04 after 37 steps, step: 0.0001130187 xmylbfgs> Eigenvalue, RMS, % change= -4.532082727 0.1776863822E-02 0.2069504172E-04 after 38 steps, step: 0.0001431860 xmylbfgs> Eigenvalue, RMS, % change= -4.532083750 0.2901777972E-02 0.2257640405E-04 after 39 steps, step: 0.0002039585 xmylbfgs> Eigenvalue, RMS, % change= -4.532084489 0.1811418050E-02 0.1630517805E-04 after 40 steps, step: 0.0002114593 xmylbfgs> Eigenvalue, RMS, % change= -4.532084859 0.9268572009E-03 0.8152588359E-05 after 41 steps, step: 0.0000496374 xmylbfgs> Smallest eigenvalue converged in 41 steps. Eigenvalue= -4.5320849 RMS force= 0.0009269 % change= 0.81526E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0014076994 beig> Overlap with previous vector= 0.9809836 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.102103E+01 -0.453208E+01 -0.826446E-01 0.751315E-01 0.202018E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.2453842 0.4851869271 after 0 steps mylbfgs> Energy and RMS force= -169.2897581 0.3371957329 after 1 steps, step: 0.22463E-01 mylbfgs> Energy and RMS force= -169.3490617 0.2805094919 after 2 steps, step: 0.87740E-01 mylbfgs> Energy and RMS force= -169.3807471 0.3177348317 after 3 steps, step: 0.41383E-01 bfgsts> RMS grad= 0.3270416 subspace grad= 0.3177348 unscaled EF step length= 0.2148868 BFGSTS> Beginning of optimization cycle 26. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 0.9646034869 2.424260427 after 0 steps eigenvalue increased from 0.9646034869 to 1.203564722 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= 0.7340838408 1.925674551 31.40235941 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= 0.1277381045 1.047481767 474.6788270 after 2 steps, step: 0.0537871878 xmylbfgs> Eigenvalue, RMS, % change= -0.4119402774E-01 1.141723097 410.0888928 after 3 steps, step: 0.0308032275 xmylbfgs> Eigenvalue, RMS, % change= -0.1952154776 0.6983748893 78.89817536 after 4 steps, step: 0.0333279691 xmylbfgs> Eigenvalue, RMS, % change= -0.3247192524 0.5569575221 39.88176675 after 5 steps, step: 0.0365925280 xmylbfgs> Eigenvalue, RMS, % change= -0.4253493842 0.8315397564 23.65822910 after 6 steps, step: 0.0548036032 xmylbfgs> Eigenvalue, RMS, % change= -0.4928810142 0.5594287203 13.70140625 after 7 steps, step: 0.0347598434 xmylbfgs> Eigenvalue, RMS, % change= -0.5271505756 0.3599544976 6.500905623 after 8 steps, step: 0.0095653726 xmylbfgs> Eigenvalue, RMS, % change= -0.5718433158 0.3538879039 7.815556979 after 9 steps, step: 0.0240295043 xmylbfgs> Eigenvalue, RMS, % change= -0.6038213201 0.4617339843 5.295938249 after 10 steps, step: 0.0290874747 xmylbfgs> Eigenvalue, RMS, % change= -0.6387253109 0.3013706107 5.464632482 after 11 steps, step: 0.0351935312 xmylbfgs> Eigenvalue, RMS, % change= -0.6597161075 0.2913423314 3.181792352 after 12 steps, step: 0.0261971708 xmylbfgs> Eigenvalue, RMS, % change= -0.6730451503 0.2058870254 1.980408410 after 13 steps, step: 0.0154850713 xmylbfgs> Eigenvalue, RMS, % change= -0.6803399231 0.1610694844 1.072224713 after 14 steps, step: 0.0073267506 xmylbfgs> Eigenvalue, RMS, % change= -0.6874498126 0.1928241849 1.034241254 after 15 steps, step: 0.0140538313 xmylbfgs> Eigenvalue, RMS, % change= -0.6925712057 0.1504401608 0.7394753124 after 16 steps, step: 0.0088286649 xmylbfgs> Eigenvalue, RMS, % change= -0.6971379491 0.1458358369 0.6550702674 after 17 steps, step: 0.0084853638 xmylbfgs> Eigenvalue, RMS, % change= -0.7056014226 0.2705103428 1.199469446 after 18 steps, step: 0.0279826303 xmylbfgs> Eigenvalue, RMS, % change= -0.7130134350 0.2086131506 1.039533335 after 19 steps, step: 0.0194252767 xmylbfgs> Eigenvalue, RMS, % change= -0.7181518242 0.1519435233 0.7155018056 after 20 steps, step: 0.0063134937 xmylbfgs> Eigenvalue, RMS, % change= -0.7262247550 0.1473380722 1.111629797 after 21 steps, step: 0.0198324572 xmylbfgs> Eigenvalue, RMS, % change= -0.7305948202 0.2365985429 0.5981516810 after 22 steps, step: 0.0208292303 xmylbfgs> Eigenvalue, RMS, % change= -0.7350544138 0.1299271555 0.6067025107 after 23 steps, step: 0.0071630488 xmylbfgs> Eigenvalue, RMS, % change= -0.7389611767 0.7716365190E-01 0.5286831076 after 24 steps, step: 0.0127636702 xmylbfgs> Eigenvalue, RMS, % change= -0.7401183666 0.7221420455E-01 0.1563520042 after 25 steps, step: 0.0052321515 xmylbfgs> Eigenvalue, RMS, % change= -0.7410444027 0.7151921820E-01 0.1249636504 after 26 steps, step: 0.0083375604 xmylbfgs> Eigenvalue, RMS, % change= -0.7415166863 0.3250084067E-01 0.6369156006E-01 after 27 steps, step: 0.0014947369 xmylbfgs> Eigenvalue, RMS, % change= -0.7416842038 0.2695197816E-01 0.2258610262E-01 after 28 steps, step: 0.0009814997 xmylbfgs> Eigenvalue, RMS, % change= -0.7419330359 0.2720298206E-01 0.3353834565E-01 after 29 steps, step: 0.0022914809 xmylbfgs> Eigenvalue, RMS, % change= -0.7419752137 0.6086531841E-01 0.5684531776E-02 after 30 steps, step: 0.0033474416 xmylbfgs> Eigenvalue, RMS, % change= -0.7421612906 0.2001535276E-01 0.2507230355E-01 after 31 steps, step: 0.0007774613 xmylbfgs> Eigenvalue, RMS, % change= -0.7422192709 0.1437276167E-01 0.7811746408E-02 after 32 steps, step: 0.0006600052 xmylbfgs> Eigenvalue, RMS, % change= -0.7423043940 0.1889474466E-01 0.1146740076E-01 after 33 steps, step: 0.0013851444 xmylbfgs> Eigenvalue, RMS, % change= -0.7423787451 0.2708004436E-01 0.1001526409E-01 after 34 steps, step: 0.0017259373 xmylbfgs> Eigenvalue, RMS, % change= -0.7424451383 0.1489950188E-01 0.8942494173E-02 after 35 steps, step: 0.0014714617 xmylbfgs> Eigenvalue, RMS, % change= -0.7424822570 0.1053636697E-01 0.4999278052E-02 after 36 steps, step: 0.0005549679 xmylbfgs> Eigenvalue, RMS, % change= -0.7425315118 0.1292984707E-01 0.6633364599E-02 after 37 steps, step: 0.0010214373 xmylbfgs> Eigenvalue, RMS, % change= -0.7425670105 0.2256868937E-01 0.4780540284E-02 after 38 steps, step: 0.0014015697 xmylbfgs> Eigenvalue, RMS, % change= -0.7426103252 0.1323951335E-01 0.5832760965E-02 after 39 steps, step: 0.0008461041 xmylbfgs> Eigenvalue, RMS, % change= -0.7426555726 0.1010771887E-01 0.6092644165E-02 after 40 steps, step: 0.0013766315 xmylbfgs> Eigenvalue, RMS, % change= -0.7426831417 0.1066344301E-01 0.3712088857E-02 after 41 steps, step: 0.0009599622 xmylbfgs> Eigenvalue, RMS, % change= -0.7426938851 0.2497207091E-01 0.1446545660E-02 after 42 steps, step: 0.0021956811 xmylbfgs> Eigenvalue, RMS, % change= -0.7427308333 0.6072505100E-02 0.4974645000E-02 after 43 steps, step: 0.0003170910 xmylbfgs> Eigenvalue, RMS, % change= -0.7427365460 0.4286406116E-02 0.7691507340E-03 after 44 steps, step: 0.0002227181 xmylbfgs> Eigenvalue, RMS, % change= -0.7427433104 0.3901148085E-02 0.9107274007E-03 after 45 steps, step: 0.0003458459 xmylbfgs> Eigenvalue, RMS, % change= -0.7427419462 0.1188267560E-01 0.1836764518E-03 after 46 steps, step: 0.0004889074 xmylbfgs> Eigenvalue, RMS, % change= -0.7427485400 0.2734506029E-02 0.8877616357E-03 after 47 steps, step: 0.0001092939 xmylbfgs> Eigenvalue, RMS, % change= -0.7427493074 0.1751273856E-02 0.1033169802E-03 after 48 steps, step: 0.0000591795 xmylbfgs> Eigenvalue, RMS, % change= -0.7427504158 0.1949748118E-02 0.1492354153E-03 after 49 steps, step: 0.0001306202 xmylbfgs> Eigenvalue, RMS, % change= -0.7427515527 0.2259898648E-02 0.1530617301E-03 after 50 steps, step: 0.0001374650 xmylbfgs> Eigenvalue, RMS, % change= -0.7427517232 0.5766828616E-02 0.2295925425E-04 after 51 steps, step: 0.0003349627 xmylbfgs> Eigenvalue, RMS, % change= -0.7427533433 0.1403136443E-02 0.2181124396E-03 after 52 steps, step: 0.0000700787 xmylbfgs> Eigenvalue, RMS, % change= -0.7427536559 0.1136199228E-02 0.4209185660E-04 after 53 steps, step: 0.0000422645 xmylbfgs> Eigenvalue, RMS, % change= -0.7427541391 0.1375275062E-02 0.6505100879E-04 after 54 steps, step: 0.0001003322 xmylbfgs> Eigenvalue, RMS, % change= -0.7427542812 0.2529659921E-02 0.1913264598E-04 after 55 steps, step: 0.0001386713 xmylbfgs> Eigenvalue, RMS, % change= -0.7427545938 0.7625488370E-03 0.4209180345E-04 after 56 steps, step: 0.0000244086 xmylbfgs> Smallest eigenvalue converged in 56 steps. Eigenvalue= -0.7427546 RMS force= 0.0007625 % change= 0.42092E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012442794 beig> Overlap with previous vector= 0.9392411 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.466645E+00 -0.742755E+00 -0.751315E-01 0.683013E-01 0.250663E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.3445336 0.3341889164 after 0 steps mylbfgs> Energy and RMS force= -169.3891378 0.2476332447 after 1 steps, step: 0.42111E-01 mylbfgs> Energy and RMS force= -169.4267406 0.2703286278 after 2 steps, step: 0.47920E-01 mylbfgs> Energy and RMS force= -169.4478036 0.2393660243 after 3 steps, step: 0.31521E-01 bfgsts> RMS grad= 0.2420226 subspace grad= 0.2393660 unscaled EF step length= 0.4821880 BFGSTS> Beginning of optimization cycle 27. --------------------------------------- xmylbfgs> Eigenvalue and RMS= 2.236288225 3.433298262 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= 1.505439201 3.677563726 48.54722951 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= 0.7150873671 1.129501024 110.5252127 after 2 steps, step: 0.0349219912 xmylbfgs> Eigenvalue, RMS, % change= 0.5451004199 0.8437384907 31.18451958 after 3 steps, step: 0.0184055961 xmylbfgs> Eigenvalue, RMS, % change= 0.2849664327 0.8991140026 91.28583490 after 4 steps, step: 0.0495118647 xmylbfgs> Eigenvalue, RMS, % change= 0.1941003518 1.727507617 46.81397022 after 5 steps, step: 0.0571477287 xmylbfgs> Eigenvalue, RMS, % change= 0.4862243941E-01 0.6362134482 299.1991232 after 6 steps, step: 0.0191430331 xmylbfgs> Eigenvalue, RMS, % change= -0.8616893865E-02 0.4646321173 664.2687512 after 7 steps, step: 0.0155975413 xmylbfgs> Eigenvalue, RMS, % change= -0.6677117881E-01 0.5417705091 87.09489031 after 8 steps, step: 0.0254568640 xmylbfgs> Eigenvalue, RMS, % change= -0.1577308808 0.5849019145 57.66765616 after 9 steps, step: 0.0438634480 xmylbfgs> Eigenvalue, RMS, % change= -0.1784421215 1.644012328 11.60669944 after 10 steps, step: 0.1022542583 xmylbfgs> Eigenvalue, RMS, % change= -0.3240834587 0.5159603141 44.93945411 after 11 steps, step: 0.0182004896 xmylbfgs> Eigenvalue, RMS, % change= -0.3777071242 0.4306799304 14.19715490 after 12 steps, step: 0.0167701234 xmylbfgs> Eigenvalue, RMS, % change= -0.4612391535 0.5293083742 18.11035092 after 13 steps, step: 0.0533255870 xmylbfgs> Eigenvalue, RMS, % change= -0.5584146265 0.4957612627 17.40202860 after 14 steps, step: 0.0791231791 eigenvalue increased from -0.5584146265 to -.3674418281 decreasing step to 0.01313264 xmylbfgs> Eigenvalue, RMS, % change= -0.5735695368 0.4478511076 2.642209749 after 15 steps, step: 0.0131326368 xmylbfgs> Eigenvalue, RMS, % change= -0.6205734735 0.2598113968 7.574274240 after 16 steps, step: 0.0635315290 xmylbfgs> Eigenvalue, RMS, % change= -0.6455879884 0.2227043163 3.874687162 after 17 steps, step: 0.0268511252 xmylbfgs> Eigenvalue, RMS, % change= -0.6536637898 0.6398449351 1.235467145 after 18 steps, step: 0.0448345317 xmylbfgs> Eigenvalue, RMS, % change= -0.6735366185 0.1696910311 2.950519418 after 19 steps, step: 0.0095314184 xmylbfgs> Eigenvalue, RMS, % change= -0.6763922329 0.1207134100 0.4221832057 after 20 steps, step: 0.0063975843 xmylbfgs> Eigenvalue, RMS, % change= -0.6814644564 0.1158141579 0.7443122649 after 21 steps, step: 0.0085942927 xmylbfgs> Eigenvalue, RMS, % change= -0.6841655136 0.1676843776 0.3947958648 after 22 steps, step: 0.0113218968 xmylbfgs> Eigenvalue, RMS, % change= -0.6863944577 0.7811888739E-01 0.3247322462 after 23 steps, step: 0.0075506457 xmylbfgs> Eigenvalue, RMS, % change= -0.6876084342 0.5999866360E-01 0.1765505504 after 24 steps, step: 0.0049102287 xmylbfgs> Eigenvalue, RMS, % change= -0.6886358790 0.5457027435E-01 0.1492000094 after 25 steps, step: 0.0057267497 xmylbfgs> Eigenvalue, RMS, % change= -0.6884016841 0.1552033037 0.3402009192E-01 after 26 steps, step: 0.0091825601 xmylbfgs> Eigenvalue, RMS, % change= -0.6897311096 0.3355061457E-01 0.1927454685 after 27 steps, step: 0.0050331045 xmylbfgs> Eigenvalue, RMS, % change= -0.6898487470 0.2121085307E-01 0.1705264463E-01 after 28 steps, step: 0.0006843643 xmylbfgs> Eigenvalue, RMS, % change= -0.6900136214 0.2574385475E-01 0.2389435966E-01 after 29 steps, step: 0.0013103035 xmylbfgs> Eigenvalue, RMS, % change= -0.6902008352 0.3034998737E-01 0.2712453977E-01 after 30 steps, step: 0.0018881805 xmylbfgs> Eigenvalue, RMS, % change= -0.6904064094 0.5498371618E-01 0.2977582791E-01 after 31 steps, step: 0.0040700354 xmylbfgs> Eigenvalue, RMS, % change= -0.6906492729 0.2665496490E-01 0.3516452078E-01 after 32 steps, step: 0.0031978934 xmylbfgs> Eigenvalue, RMS, % change= -0.6907943373 0.2135198941E-01 0.2099965172E-01 after 33 steps, step: 0.0018062393 xmylbfgs> Eigenvalue, RMS, % change= -0.6909947672 0.3127336718E-01 0.2900599316E-01 after 34 steps, step: 0.0030932138 xmylbfgs> Eigenvalue, RMS, % change= -0.6911519108 0.4468873244E-01 0.2273648224E-01 after 35 steps, step: 0.0038694616 xmylbfgs> Eigenvalue, RMS, % change= -0.6913239190 0.2526114853E-01 0.2488098281E-01 after 36 steps, step: 0.0020483930 xmylbfgs> Eigenvalue, RMS, % change= -0.6914732467 0.1935783312E-01 0.2159558046E-01 after 37 steps, step: 0.0026126172 xmylbfgs> Eigenvalue, RMS, % change= -0.6915727511 0.2120970332E-01 0.1438813264E-01 after 38 steps, step: 0.0019301240 xmylbfgs> Eigenvalue, RMS, % change= -0.6916838799 0.4687275141E-01 0.1606642674E-01 after 39 steps, step: 0.0048321959 xmylbfgs> Eigenvalue, RMS, % change= -0.6918206168 0.1772257584E-01 0.1976478306E-01 after 40 steps, step: 0.0013655349 xmylbfgs> Eigenvalue, RMS, % change= -0.6918568545 0.9870603996E-02 0.5237742358E-02 after 41 steps, step: 0.0005907473 xmylbfgs> Eigenvalue, RMS, % change= -0.6918852478 0.9124965917E-02 0.4103756774E-02 after 42 steps, step: 0.0007801556 xmylbfgs> Eigenvalue, RMS, % change= -0.6919090936 0.1318637175E-01 0.3446379652E-02 after 43 steps, step: 0.0010812760 xmylbfgs> Eigenvalue, RMS, % change= -0.6919238160 0.8412873598E-02 0.2127755274E-02 after 44 steps, step: 0.0008637944 xmylbfgs> Eigenvalue, RMS, % change= -0.6919299267 0.4169442041E-02 0.8831338683E-03 after 45 steps, step: 0.0001404862 xmylbfgs> Eigenvalue, RMS, % change= -0.6919338489 0.4011785476E-02 0.5668455023E-03 after 46 steps, step: 0.0001591467 xmylbfgs> Eigenvalue, RMS, % change= -0.6919387090 0.4021136612E-02 0.7023905802E-03 after 47 steps, step: 0.0002684908 xmylbfgs> Eigenvalue, RMS, % change= -0.6919377711 0.1123249811E-01 0.1355492431E-03 after 48 steps, step: 0.0004843194 xmylbfgs> Eigenvalue, RMS, % change= -0.6919433702 0.2115920731E-02 0.8091813578E-03 after 49 steps, step: 0.0001141391 xmylbfgs> Eigenvalue, RMS, % change= -0.6919439386 0.1440278820E-02 0.8215032417E-04 after 50 steps, step: 0.0000454447 xmylbfgs> Eigenvalue, RMS, % change= -0.6919447344 0.1766404456E-02 0.1150103216E-03 after 51 steps, step: 0.0001269633 xmylbfgs> Eigenvalue, RMS, % change= -0.6919449618 0.2876381157E-02 0.3286008108E-04 after 52 steps, step: 0.0001209541 xmylbfgs> Eigenvalue, RMS, % change= -0.6919453881 0.9666679466E-03 0.6161261406E-04 after 53 steps, step: 0.0000280957 xmylbfgs> Smallest eigenvalue converged in 53 steps. Eigenvalue= -0.6919454 RMS force= 0.0009667 % change= 0.61613E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0010744972 beig> Overlap with previous vector= 0.8690835 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.116322E-01 -0.691945E+00 -0.168061E-01 0.751315E-01 0.159635E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.4476962 0.2425109384 after 0 steps mylbfgs> Energy and RMS force= -169.4676947 0.1889115674 after 1 steps, step: 0.21835E-01 mylbfgs> Energy and RMS force= -169.4914858 0.2060688635 after 2 steps, step: 0.43494E-01 mylbfgs> Energy and RMS force= -169.5096422 0.2151593181 after 3 steps, step: 0.33014E-01 bfgsts> RMS grad= 0.2152565 subspace grad= 0.2151593 unscaled EF step length= 0.0168061 BFGSTS> Beginning of optimization cycle 28. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -1.599500990 1.483991572 after 0 steps eigenvalue increased from -1.5995009903 to -1.414484018 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -1.740220540 1.200311663 8.086305531 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -2.229457266 0.9998588755 21.94420738 after 2 steps, step: 0.0615801124 xmylbfgs> Eigenvalue, RMS, % change= -2.479402269 1.060972461 10.08085725 after 3 steps, step: 0.0537641708 xmylbfgs> Eigenvalue, RMS, % change= -2.540971906 1.579093936 2.423074272 after 4 steps, step: 0.0739309288 xmylbfgs> Eigenvalue, RMS, % change= -2.671095217 0.4325304466 4.871533984 after 5 steps, step: 0.0189395206 xmylbfgs> Eigenvalue, RMS, % change= -2.693352968 0.3523792908 0.8263956288 after 6 steps, step: 0.0071047847 xmylbfgs> Eigenvalue, RMS, % change= -2.739227483 0.3881894199 1.674724540 after 7 steps, step: 0.0243856128 xmylbfgs> Eigenvalue, RMS, % change= -2.749193186 0.7948474088 0.3624955489 after 8 steps, step: 0.0309743845 xmylbfgs> Eigenvalue, RMS, % change= -2.779589778 0.2706266361 1.093563955 after 9 steps, step: 0.0064860982 xmylbfgs> Eigenvalue, RMS, % change= -2.790134062 0.1885651113 0.3779131553 after 10 steps, step: 0.0072299988 xmylbfgs> Eigenvalue, RMS, % change= -2.803753631 0.2350660656 0.4857619914 after 11 steps, step: 0.0146425719 xmylbfgs> Eigenvalue, RMS, % change= -2.822709718 0.2583422226 0.6715563545 after 12 steps, step: 0.0219861334 xmylbfgs> Eigenvalue, RMS, % change= -2.828734154 0.7135914323 0.2129728611 after 13 steps, step: 0.0509967510 xmylbfgs> Eigenvalue, RMS, % change= -2.858077778 0.1900039022 1.026690899 after 14 steps, step: 0.0102144485 xmylbfgs> Eigenvalue, RMS, % change= -2.865714606 0.1415835600 0.2664894837 after 15 steps, step: 0.0060578431 xmylbfgs> Eigenvalue, RMS, % change= -2.875034312 0.1454591961 0.3241598146 after 16 steps, step: 0.0161101295 xmylbfgs> Eigenvalue, RMS, % change= -2.879117659 0.3139693960 0.1418263328 after 17 steps, step: 0.0201364481 xmylbfgs> Eigenvalue, RMS, % change= -2.884783157 0.7731555459E-01 0.1963925184 after 18 steps, step: 0.0089451311 xmylbfgs> Eigenvalue, RMS, % change= -2.885887483 0.5932957847E-01 0.3826640943E-01 after 19 steps, step: 0.0023012563 xmylbfgs> Eigenvalue, RMS, % change= -2.887274661 0.6118950724E-01 0.4804455880E-01 after 20 steps, step: 0.0043978376 xmylbfgs> Eigenvalue, RMS, % change= -2.886718903 0.2157319604 0.1925224190E-01 after 21 steps, step: 0.0089024480 xmylbfgs> Eigenvalue, RMS, % change= -2.888868323 0.4896371693E-01 0.7440353650E-01 after 22 steps, step: 0.0019639627 xmylbfgs> Eigenvalue, RMS, % change= -2.889176358 0.3233424476E-01 0.1066167131E-01 after 23 steps, step: 0.0010605272 xmylbfgs> Eigenvalue, RMS, % change= -2.889605099 0.3868950952E-01 0.1483737300E-01 after 24 steps, step: 0.0028540709 xmylbfgs> Eigenvalue, RMS, % change= -2.889900799 0.8141576513E-01 0.1023216662E-01 after 25 steps, step: 0.0035967381 xmylbfgs> Eigenvalue, RMS, % change= -2.890306320 0.4108633535E-01 0.1403037967E-01 after 26 steps, step: 0.0019424336 xmylbfgs> Eigenvalue, RMS, % change= -2.890626320 0.2704995337E-01 0.1107026613E-01 after 27 steps, step: 0.0024421629 xmylbfgs> Eigenvalue, RMS, % change= -2.890816546 0.2868541087E-01 0.6580372645E-02 after 28 steps, step: 0.0017371275 xmylbfgs> Eigenvalue, RMS, % change= -2.891245884 0.3541533185E-01 0.1484959633E-01 after 29 steps, step: 0.0043875365 xmylbfgs> Eigenvalue, RMS, % change= -2.890830729 0.1241136806 0.1436112829E-01 after 30 steps, step: 0.0079281042 xmylbfgs> Eigenvalue, RMS, % change= -2.891633045 0.2219547022E-01 0.2774613594E-01 after 31 steps, step: 0.0028776051 xmylbfgs> Eigenvalue, RMS, % change= -2.891710324 0.1798469804E-01 0.2672419409E-02 after 32 steps, step: 0.0004983900 xmylbfgs> Eigenvalue, RMS, % change= -2.891900579 0.1763263898E-01 0.6578888788E-02 after 33 steps, step: 0.0024071187 xmylbfgs> Eigenvalue, RMS, % change= -2.892038225 0.2029545058E-01 0.4759492374E-02 after 34 steps, step: 0.0026682327 xmylbfgs> Eigenvalue, RMS, % change= -2.891992835 0.4739223301E-01 0.1569487635E-02 after 35 steps, step: 0.0042590786 xmylbfgs> Eigenvalue, RMS, % change= -2.892132869 0.7969177192E-02 0.4841885511E-02 after 36 steps, step: 0.0016524542 xmylbfgs> Eigenvalue, RMS, % change= -2.892142732 0.6323285518E-02 0.3410043725E-03 after 37 steps, step: 0.0002189941 xmylbfgs> Eigenvalue, RMS, % change= -2.892157653 0.9561178382E-02 0.5159261438E-03 after 38 steps, step: 0.0006348776 xmylbfgs> Eigenvalue, RMS, % change= -2.892161035 0.1092793404E-01 0.1169431225E-03 after 39 steps, step: 0.0004533344 xmylbfgs> Eigenvalue, RMS, % change= -2.892166378 0.2982347126E-02 0.1847501379E-03 after 40 steps, step: 0.0001396739 xmylbfgs> Eigenvalue, RMS, % change= -2.892167487 0.2138286145E-02 0.3832581179E-04 after 41 steps, step: 0.0000758132 xmylbfgs> Eigenvalue, RMS, % change= -2.892169306 0.2298994417E-02 0.6289360031E-04 after 42 steps, step: 0.0001625693 xmylbfgs> Eigenvalue, RMS, % change= -2.892171096 0.3012022657E-02 0.6191084948E-04 after 43 steps, step: 0.0001880287 xmylbfgs> Eigenvalue, RMS, % change= -2.892171779 0.3287308363E-02 0.2358507995E-04 after 44 steps, step: 0.0002553568 xmylbfgs> Eigenvalue, RMS, % change= -2.892172603 0.1001339847E-02 0.2849863015E-04 after 45 steps, step: 0.0000766465 xmylbfgs> Eigenvalue, RMS, % change= -2.892172802 0.8484795386E-03 0.6878979219E-05 after 46 steps, step: 0.0000339466 xmylbfgs> Smallest eigenvalue converged in 46 steps. Eigenvalue= -2.8921728 RMS force= 0.0008485 % change= 0.68790E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0011087345 beig> Overlap with previous vector= 0.9594829 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.180775E+00 -0.289217E+01 -0.622625E-01 0.683013E-01 0.412765E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5025862 0.2185196866 after 0 steps mylbfgs> Energy and RMS force= -169.5177543 0.1787099119 after 1 steps, step: 0.33195E-01 mylbfgs> Energy and RMS force= -169.5309378 0.1580961187 after 2 steps, step: 0.22237E-01 mylbfgs> Energy and RMS force= -169.5411135 0.1908333210 after 3 steps, step: 0.39673E-01 bfgsts> RMS grad= 0.1908625 subspace grad= 0.1908333 unscaled EF step length= 0.0622625 BFGSTS> Beginning of optimization cycle 29. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -1.297199105 2.101839071 after 0 steps eigenvalue increased from -1.2971991055 to -.8766583051 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -1.494905405 1.630138389 13.22533845 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -1.951275664 0.7912771170 23.38830271 after 2 steps, step: 0.0471949488 xmylbfgs> Eigenvalue, RMS, % change= -2.069175650 0.7247911305 5.697920650 after 3 steps, step: 0.0249117744 xmylbfgs> Eigenvalue, RMS, % change= -2.149338485 0.6832048975 3.729651479 after 4 steps, step: 0.0390148922 xmylbfgs> Eigenvalue, RMS, % change= -2.185786173 0.4084717638 1.667486417 after 5 steps, step: 0.0115692699 xmylbfgs> Eigenvalue, RMS, % change= -2.200752590 0.2748034772 0.6800590628 after 6 steps, step: 0.0058272039 xmylbfgs> Eigenvalue, RMS, % change= -2.219094938 0.1800850389 0.8265688759 after 7 steps, step: 0.0133536087 xmylbfgs> Eigenvalue, RMS, % change= -2.227470020 0.2887134858 0.3759907826 after 8 steps, step: 0.0136162827 xmylbfgs> Eigenvalue, RMS, % change= -2.234903604 0.1480514785 0.3326132009 after 9 steps, step: 0.0084726628 xmylbfgs> Eigenvalue, RMS, % change= -2.239189769 0.1155512393 0.1914158582 after 10 steps, step: 0.0057905127 xmylbfgs> Eigenvalue, RMS, % change= -2.243749435 0.1307626928 0.2032163820 after 11 steps, step: 0.0086618627 xmylbfgs> Eigenvalue, RMS, % change= -2.247427204 0.2286566024 0.1636435295 after 12 steps, step: 0.0143921597 xmylbfgs> Eigenvalue, RMS, % change= -2.251540508 0.1106823297 0.1826884065 after 13 steps, step: 0.0055579510 xmylbfgs> Eigenvalue, RMS, % change= -2.254165310 0.8910920068E-01 0.1164422901 after 14 steps, step: 0.0054351109 xmylbfgs> Eigenvalue, RMS, % change= -2.256439586 0.1022611420 0.1007905011 after 15 steps, step: 0.0069350926 xmylbfgs> Eigenvalue, RMS, % change= -2.258248969 0.2106924092 0.8012326765E-01 after 16 steps, step: 0.0149722882 xmylbfgs> Eigenvalue, RMS, % change= -2.260978675 0.7685290080E-01 0.1207311802 after 17 steps, step: 0.0037186071 xmylbfgs> Eigenvalue, RMS, % change= -2.262108012 0.6190272940E-01 0.4992408047E-01 after 18 steps, step: 0.0028626714 xmylbfgs> Eigenvalue, RMS, % change= -2.263316560 0.7167486783E-01 0.5339721141E-01 after 19 steps, step: 0.0049048950 xmylbfgs> Eigenvalue, RMS, % change= -2.264790510 0.1204451106 0.6508106797E-01 after 20 steps, step: 0.0095874031 xmylbfgs> Eigenvalue, RMS, % change= -2.266281513 0.7117239149E-01 0.6579071790E-01 after 21 steps, step: 0.0094109952 xmylbfgs> Eigenvalue, RMS, % change= -2.267104747 0.4671021579E-01 0.3631216487E-01 after 22 steps, step: 0.0025503463 xmylbfgs> Eigenvalue, RMS, % change= -2.267953420 0.4538054980E-01 0.3742017963E-01 after 23 steps, step: 0.0048136241 xmylbfgs> Eigenvalue, RMS, % change= -2.268020495 0.1050760199 0.2957435103E-02 after 24 steps, step: 0.0052641200 xmylbfgs> Eigenvalue, RMS, % change= -2.268554255 0.3529658465E-01 0.2352862851E-01 after 25 steps, step: 0.0009383719 xmylbfgs> Eigenvalue, RMS, % change= -2.268724501 0.2150013233E-01 0.7504042004E-02 after 26 steps, step: 0.0009374208 xmylbfgs> Eigenvalue, RMS, % change= -2.268893439 0.2712897269E-01 0.7445860521E-02 after 27 steps, step: 0.0018151096 xmylbfgs> Eigenvalue, RMS, % change= -2.269113281 0.2965346116E-01 0.9688450738E-02 after 28 steps, step: 0.0023327340 xmylbfgs> Eigenvalue, RMS, % change= -2.269065789 0.9958141968E-01 0.2093049778E-02 after 29 steps, step: 0.0061774527 xmylbfgs> Eigenvalue, RMS, % change= -2.269537958 0.2456056221E-01 0.2080466894E-01 after 30 steps, step: 0.0008698431 xmylbfgs> Eigenvalue, RMS, % change= -2.269639168 0.1865207452E-01 0.4459286247E-02 after 31 steps, step: 0.0006158885 xmylbfgs> Eigenvalue, RMS, % change= -2.269825728 0.2380694526E-01 0.8219137636E-02 after 32 steps, step: 0.0023187912 xmylbfgs> Eigenvalue, RMS, % change= -2.270044888 0.2633084567E-01 0.9654425891E-02 after 33 steps, step: 0.0034609520 xmylbfgs> Eigenvalue, RMS, % change= -2.269544268 0.1376531021 0.2205817251E-01 after 34 steps, step: 0.0089580352 xmylbfgs> Eigenvalue, RMS, % change= -2.270337490 0.2065414198E-01 0.3493848347E-01 after 35 steps, step: 0.0027231928 xmylbfgs> Eigenvalue, RMS, % change= -2.270392400 0.1556726043E-01 0.2418557365E-02 after 36 steps, step: 0.0004239547 xmylbfgs> Eigenvalue, RMS, % change= -2.270518848 0.1607464638E-01 0.5569131714E-02 after 37 steps, step: 0.0022319681 xmylbfgs> Eigenvalue, RMS, % change= -2.270594507 0.2159492238E-01 0.3332104886E-02 after 38 steps, step: 0.0021598973 xmylbfgs> Eigenvalue, RMS, % change= -2.270625259 0.1913261341E-01 0.1354353365E-02 after 39 steps, step: 0.0024645219 xmylbfgs> Eigenvalue, RMS, % change= -2.270653056 0.6440293159E-02 0.1224160237E-02 after 40 steps, step: 0.0007759719 xmylbfgs> Eigenvalue, RMS, % change= -2.270661611 0.5864706788E-02 0.3767595532E-03 after 41 steps, step: 0.0002158642 xmylbfgs> Eigenvalue, RMS, % change= -2.270675992 0.6141361636E-02 0.6333525797E-03 after 42 steps, step: 0.0004534591 xmylbfgs> Eigenvalue, RMS, % change= -2.270669114 0.2074642266E-01 0.3029086730E-03 after 43 steps, step: 0.0008280590 xmylbfgs> Eigenvalue, RMS, % change= -2.270687872 0.4049037862E-02 0.8261077382E-03 after 44 steps, step: 0.0002084460 xmylbfgs> Eigenvalue, RMS, % change= -2.270689464 0.2343477307E-02 0.7009394078E-04 after 45 steps, step: 0.0001133340 xmylbfgs> Eigenvalue, RMS, % change= -2.270691198 0.2205444309E-02 0.7635227005E-04 after 46 steps, step: 0.0001867124 xmylbfgs> Eigenvalue, RMS, % change= -2.270692391 0.1882968711E-02 0.5257038781E-04 after 47 steps, step: 0.0001226131 xmylbfgs> Eigenvalue, RMS, % change= -2.270690572 0.8496418417E-02 0.8010732178E-04 after 48 steps, step: 0.0002558248 xmylbfgs> Eigenvalue, RMS, % change= -2.270693528 0.1025911515E-02 0.1301742284E-03 after 49 steps, step: 0.0000943719 xmylbfgs> Eigenvalue, RMS, % change= -2.270693642 0.7394804767E-03 0.5006700843E-05 after 50 steps, step: 0.0000189698 xmylbfgs> Smallest eigenvalue converged in 50 steps. Eigenvalue= -2.2706936 RMS force= 0.0007395 % change= 0.50067E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0007648734 beig> Overlap with previous vector= 0.9846269 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.198057E-01 -0.227069E+01 0.872165E-02 0.751315E-01 0.427281E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5410297 0.1909023184 after 0 steps mylbfgs> Energy and RMS force= -169.5538223 0.1466749775 after 1 steps, step: 0.18484E-01 mylbfgs> Energy and RMS force= -169.5724700 0.1451705809 after 2 steps, step: 0.44160E-01 mylbfgs> Energy and RMS force= -169.5801989 0.3673347076 after 3 steps, step: 0.76611E-01 bfgsts> RMS grad= 0.3674062 subspace grad= 0.3673347 unscaled EF step length= 0.0087217 BFGSTS> Beginning of optimization cycle 30. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -4.558975292 1.521433026 after 0 steps eigenvalue increased from -4.5589752915 to -3.910225161 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -4.698609132 1.132621790 2.971812223 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -4.960899759 0.7759284140 5.287158365 after 2 steps, step: 0.0405378247 xmylbfgs> Eigenvalue, RMS, % change= -5.038680115 1.073543216 1.543665297 after 3 steps, step: 0.0270007622 xmylbfgs> Eigenvalue, RMS, % change= -5.111549825 0.6448196076 1.425589357 after 4 steps, step: 0.0137596499 xmylbfgs> Eigenvalue, RMS, % change= -5.187256079 0.3423998396 1.459466287 after 5 steps, step: 0.0315611002 xmylbfgs> Eigenvalue, RMS, % change= -5.210646549 0.3113342913 0.4488976519 after 6 steps, step: 0.0130351842 xmylbfgs> Eigenvalue, RMS, % change= -5.232615138 0.5651303867 0.4198395668 after 7 steps, step: 0.0347334128 xmylbfgs> Eigenvalue, RMS, % change= -5.255009171 0.2294571791 0.4261464170 after 8 steps, step: 0.0086862854 xmylbfgs> Eigenvalue, RMS, % change= -5.262203274 0.2018231111 0.1367127554 after 9 steps, step: 0.0047595598 xmylbfgs> Eigenvalue, RMS, % change= -5.280298637 0.2118008747 0.3426958336 after 10 steps, step: 0.0196558909 eigenvalue increased from -5.2802986374 to -5.273302634 decreasing step to 0.00315234 xmylbfgs> Eigenvalue, RMS, % change= -5.283236362 0.1719297685 0.5560464323E-01 after 11 steps, step: 0.0031523445 xmylbfgs> Eigenvalue, RMS, % change= -5.293949556 0.1498428557 0.2023667542 after 12 steps, step: 0.0214444380 xmylbfgs> Eigenvalue, RMS, % change= -5.300361153 0.1443342963 0.1209652777 after 13 steps, step: 0.0130729733 xmylbfgs> Eigenvalue, RMS, % change= -5.300289871 0.3414036769 0.1344863186E-02 after 14 steps, step: 0.0240881338 xmylbfgs> Eigenvalue, RMS, % change= -5.307048468 0.7025072255E-01 0.1273513381 after 15 steps, step: 0.0085332642 xmylbfgs> Eigenvalue, RMS, % change= -5.307759551 0.6056637518E-01 0.1339704147E-01 after 16 steps, step: 0.0020993313 xmylbfgs> Eigenvalue, RMS, % change= -5.309745291 0.6533652929E-01 0.3739801938E-01 after 17 steps, step: 0.0062884288 xmylbfgs> Eigenvalue, RMS, % change= -5.308131222 0.2238487309 0.3040747885E-01 after 18 steps, step: 0.0082366565 xmylbfgs> Eigenvalue, RMS, % change= -5.310629575 0.3326821643E-01 0.4704439443E-01 after 19 steps, step: 0.0030974720 xmylbfgs> Eigenvalue, RMS, % change= -5.310761878 0.2450243816E-01 0.2491225561E-02 after 20 steps, step: 0.0010836866 xmylbfgs> Eigenvalue, RMS, % change= -5.311011932 0.2900204389E-01 0.4708221385E-02 after 21 steps, step: 0.0030322075 xmylbfgs> Eigenvalue, RMS, % change= -5.311010682 0.6237399562E-01 0.2354646394E-04 after 22 steps, step: 0.0019996179 xmylbfgs> Eigenvalue, RMS, % change= -5.311174476 0.1717279947E-01 0.3083956518E-02 after 23 steps, step: 0.0006546400 xmylbfgs> Eigenvalue, RMS, % change= -5.311211908 0.1009701934E-01 0.7047617751E-03 after 24 steps, step: 0.0005597172 xmylbfgs> Eigenvalue, RMS, % change= -5.311247378 0.9461410550E-02 0.6678335774E-03 after 25 steps, step: 0.0008661749 xmylbfgs> Eigenvalue, RMS, % change= -5.311278585 0.8574305702E-02 0.5875616663E-03 after 26 steps, step: 0.0006740565 xmylbfgs> Eigenvalue, RMS, % change= -5.311263351 0.2858055278E-01 0.2868250969E-03 after 27 steps, step: 0.0012817325 xmylbfgs> Eigenvalue, RMS, % change= -5.311303681 0.5496990923E-02 0.7593315710E-03 after 28 steps, step: 0.0004401356 xmylbfgs> Eigenvalue, RMS, % change= -5.311307490 0.4577893479E-02 0.7170567833E-04 after 29 steps, step: 0.0001203240 xmylbfgs> Eigenvalue, RMS, % change= -5.311320251 0.4531786059E-02 0.2402669568E-03 after 30 steps, step: 0.0005554441 xmylbfgs> Eigenvalue, RMS, % change= -5.311324657 0.1030415764E-01 0.8294286730E-04 after 31 steps, step: 0.0005641411 xmylbfgs> Eigenvalue, RMS, % change= -5.311331620 0.3997327462E-02 0.1311030700E-03 after 32 steps, step: 0.0002646658 xmylbfgs> Eigenvalue, RMS, % change= -5.311334803 0.2906103282E-02 0.5993279607E-04 after 33 steps, step: 0.0002231148 xmylbfgs> Eigenvalue, RMS, % change= -5.311337532 0.3155350083E-02 0.5137094167E-04 after 34 steps, step: 0.0002566349 xmylbfgs> Eigenvalue, RMS, % change= -5.311338754 0.7523484271E-02 0.2300989566E-04 after 35 steps, step: 0.0004234966 xmylbfgs> Eigenvalue, RMS, % change= -5.311341823 0.2608959084E-02 0.5779226268E-04 after 36 steps, step: 0.0000847344 xmylbfgs> Eigenvalue, RMS, % change= -5.311343017 0.1968118450E-02 0.2247476377E-04 after 37 steps, step: 0.0000916492 xmylbfgs> Eigenvalue, RMS, % change= -5.311344239 0.2105648160E-02 0.2300987190E-04 after 38 steps, step: 0.0001548968 xmylbfgs> Eigenvalue, RMS, % change= -5.311345433 0.3500494038E-02 0.2247475355E-04 after 39 steps, step: 0.0002380253 xmylbfgs> Eigenvalue, RMS, % change= -5.311346257 0.1316101515E-02 0.1551827980E-04 after 40 steps, step: 0.0001796206 xmylbfgs> Eigenvalue, RMS, % change= -5.311346513 0.8953748126E-03 0.4816017638E-05 after 41 steps, step: 0.0000388307 xmylbfgs> Smallest eigenvalue converged in 41 steps. Eigenvalue= -5.3113465 RMS force= 0.0008954 % change= 0.48160E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012331403 beig> Overlap with previous vector= 0.9832627 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.900826E-01 -0.531135E+01 -0.169555E-01 0.826446E-01 0.458842E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5794124 0.3672403518 after 0 steps mylbfgs> Energy and RMS force= -169.5945293 0.1263809645 after 1 steps, step: 0.92889E-02 mylbfgs> Energy and RMS force= -169.6001485 0.1064648249 after 2 steps, step: 0.14746E-01 mylbfgs> Energy and RMS force= -169.6068670 0.1308305544 after 3 steps, step: 0.28311E-01 bfgsts> RMS grad= 0.1308312 subspace grad= 0.1308306 unscaled EF step length= 0.0169555 BFGSTS> Beginning of optimization cycle 31. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -5.203446960 0.8899381471 after 0 steps eigenvalue increased from -5.2034469604 to -2.832264386 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -5.265009321 0.4053244564 1.169273534 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -5.290603752 0.2778707181 0.4837714685 after 2 steps, step: 0.0089522626 xmylbfgs> Eigenvalue, RMS, % change= -5.308906907 0.2718871211 0.3447631474 after 3 steps, step: 0.0112431005 xmylbfgs> Eigenvalue, RMS, % change= -5.319108652 0.3575510282 0.1917942628 after 4 steps, step: 0.0151416311 xmylbfgs> Eigenvalue, RMS, % change= -5.327876949 0.1559078639 0.1645739268 after 5 steps, step: 0.0044845345 xmylbfgs> Eigenvalue, RMS, % change= -5.332223367 0.1316255963 0.8151230804E-01 after 6 steps, step: 0.0045947116 xmylbfgs> Eigenvalue, RMS, % change= -5.336672245 0.1241397656 0.8336428385E-01 after 7 steps, step: 0.0072326150 xmylbfgs> Eigenvalue, RMS, % change= -5.339130013 0.2436251932 0.4603310496E-01 after 8 steps, step: 0.0118255438 xmylbfgs> Eigenvalue, RMS, % change= -5.342429006 0.6924720051E-01 0.6175080801E-01 after 9 steps, step: 0.0043357402 xmylbfgs> Eigenvalue, RMS, % change= -5.343142249 0.5224679030E-01 0.1334875182E-01 after 10 steps, step: 0.0014213175 xmylbfgs> Eigenvalue, RMS, % change= -5.344216731 0.5617647631E-01 0.2010552302E-01 after 11 steps, step: 0.0036714562 xmylbfgs> Eigenvalue, RMS, % change= -5.344648997 0.1313303833 0.8087823521E-02 after 12 steps, step: 0.0064923125 xmylbfgs> Eigenvalue, RMS, % change= -5.345555138 0.4350561685E-01 0.1695129723E-01 after 13 steps, step: 0.0013610581 xmylbfgs> Eigenvalue, RMS, % change= -5.345829123 0.2622474181E-01 0.5125215801E-02 after 14 steps, step: 0.0013323170 xmylbfgs> Eigenvalue, RMS, % change= -5.346031259 0.2822235217E-01 0.3781032839E-02 after 15 steps, step: 0.0016954088 xmylbfgs> Eigenvalue, RMS, % change= -5.346314168 0.2930220601E-01 0.5291677346E-02 after 16 steps, step: 0.0024788827 xmylbfgs> Eigenvalue, RMS, % change= -5.346184395 0.9310519986E-01 0.2427404588E-02 after 17 steps, step: 0.0050496081 xmylbfgs> Eigenvalue, RMS, % change= -5.346623936 0.1910171503E-01 0.8220921119E-02 after 18 steps, step: 0.0015213415 xmylbfgs> Eigenvalue, RMS, % change= -5.346679899 0.1579324681E-01 0.1046674701E-02 after 19 steps, step: 0.0004244535 xmylbfgs> Eigenvalue, RMS, % change= -5.346806802 0.1652376155E-01 0.2373434039E-02 after 20 steps, step: 0.0015940486 xmylbfgs> Eigenvalue, RMS, % change= -5.346883682 0.2498739950E-01 0.1437860417E-02 after 21 steps, step: 0.0019681856 xmylbfgs> Eigenvalue, RMS, % change= -5.346926486 0.1458578777E-01 0.8005177277E-03 after 22 steps, step: 0.0017026416 xmylbfgs> Eigenvalue, RMS, % change= -5.346945386 0.5941649937E-02 0.3534810141E-03 after 23 steps, step: 0.0004300916 xmylbfgs> Eigenvalue, RMS, % change= -5.346953401 0.5089639917E-02 0.1498969873E-03 after 24 steps, step: 0.0002131243 xmylbfgs> Eigenvalue, RMS, % change= -5.346962695 0.6373800709E-02 0.1738164172E-03 after 25 steps, step: 0.0004107999 xmylbfgs> Eigenvalue, RMS, % change= -5.346966049 0.7845846642E-02 0.6272270447E-04 after 26 steps, step: 0.0004487395 xmylbfgs> Eigenvalue, RMS, % change= -5.346970113 0.2377170779E-02 0.7601135527E-04 after 27 steps, step: 0.0001324313 xmylbfgs> Eigenvalue, RMS, % change= -5.346971136 0.1786138636E-02 0.1913572214E-04 after 28 steps, step: 0.0000761602 xmylbfgs> Eigenvalue, RMS, % change= -5.346972245 0.2004545042E-02 0.2073036135E-04 after 29 steps, step: 0.0001201362 xmylbfgs> Eigenvalue, RMS, % change= -5.346972415 0.4287939024E-02 0.3189286260E-05 after 30 steps, step: 0.0001772248 xmylbfgs> Eigenvalue, RMS, % change= -5.346973353 0.1080712158E-02 0.1754107136E-04 after 31 steps, step: 0.0000420212 xmylbfgs> Eigenvalue, RMS, % change= -5.346973495 0.7672957997E-03 0.2657738014E-05 after 32 steps, step: 0.0000249017 xmylbfgs> Smallest eigenvalue converged in 32 steps. Eigenvalue= -5.3469735 RMS force= 0.0007673 % change= 0.26577E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008731123 beig> Overlap with previous vector= 0.9977588 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.380827E-02 -0.534697E+01 -0.712229E-03 0.909091E-01 0.156681E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.6068657 0.1308308206 after 0 steps mylbfgs> Energy and RMS force= -169.6173471 0.1442564166 after 1 steps, step: 0.52117E-01 mylbfgs> Energy and RMS force= -169.6241633 0.4061322158 after 2 steps, step: 0.12671 mylbfgs> Energy and RMS force= -169.6458779 0.2429339986 after 3 steps, step: 0.58881E-01 bfgsts> RMS grad= 0.2429345 subspace grad= 0.2429340 unscaled EF step length= 0.0007122 BFGSTS> Beginning of optimization cycle 32. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -7.650828906 2.160110391 after 0 steps eigenvalue increased from -7.6508289055 to -7.222198263 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -7.854052456 1.678623027 2.587499270 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -8.344101047 0.8661593058 5.872994456 after 2 steps, step: 0.0481058323 xmylbfgs> Eigenvalue, RMS, % change= -8.500715836 0.7549739169 1.842371769 after 3 steps, step: 0.0273463971 xmylbfgs> Eigenvalue, RMS, % change= -8.599284001 1.366921991 1.146236886 after 4 steps, step: 0.0685930060 xmylbfgs> Eigenvalue, RMS, % change= -8.711396873 0.4671564485 1.286967791 after 5 steps, step: 0.0182476773 xmylbfgs> Eigenvalue, RMS, % change= -8.730607618 0.2759610683 0.2200390378 after 6 steps, step: 0.0075777021 xmylbfgs> Eigenvalue, RMS, % change= -8.751833434 0.1920861992 0.2425299331 after 7 steps, step: 0.0115362191 xmylbfgs> Eigenvalue, RMS, % change= -8.766190831 0.3276717818 0.1637814796 after 8 steps, step: 0.0191019673 xmylbfgs> Eigenvalue, RMS, % change= -8.775985606 0.1868218853 0.1116088290 after 9 steps, step: 0.0125693414 xmylbfgs> Eigenvalue, RMS, % change= -8.780599273 0.1232891457 0.5254388142E-01 after 10 steps, step: 0.0042074862 xmylbfgs> Eigenvalue, RMS, % change= -8.785300224 0.1125715598 0.5350927822E-01 after 11 steps, step: 0.0083223287 xmylbfgs> Eigenvalue, RMS, % change= -8.787409485 0.1671925215 0.2400320966E-01 after 12 steps, step: 0.0076470263 xmylbfgs> Eigenvalue, RMS, % change= -8.789341962 0.7660767901E-01 0.2198659806E-01 after 13 steps, step: 0.0028129811 xmylbfgs> Eigenvalue, RMS, % change= -8.790400500 0.4865539744E-01 0.1204197859E-01 after 14 steps, step: 0.0032005920 xmylbfgs> Eigenvalue, RMS, % change= -8.790907401 0.4474662165E-01 0.5766198693E-02 after 15 steps, step: 0.0022298862 xmylbfgs> Eigenvalue, RMS, % change= -8.791038880 0.1073136023 0.1495600573E-02 after 16 steps, step: 0.0047339537 xmylbfgs> Eigenvalue, RMS, % change= -8.791630222 0.2402860226E-01 0.6726193794E-02 after 17 steps, step: 0.0009744331 xmylbfgs> Eigenvalue, RMS, % change= -8.791712077 0.1916022810E-01 0.9310419000E-03 after 18 steps, step: 0.0004857802 xmylbfgs> Eigenvalue, RMS, % change= -8.791883261 0.2011649386E-01 0.1947068118E-02 after 19 steps, step: 0.0015630689 xmylbfgs> Eigenvalue, RMS, % change= -8.791905742 0.5162057394E-01 0.2557076113E-03 after 20 steps, step: 0.0022533840 xmylbfgs> Eigenvalue, RMS, % change= -8.792039267 0.1592196005E-01 0.1518705579E-02 after 21 steps, step: 0.0004282510 xmylbfgs> Eigenvalue, RMS, % change= -8.792076017 0.1056062871E-01 0.4179817170E-03 after 22 steps, step: 0.0004579504 xmylbfgs> Eigenvalue, RMS, % change= -8.792121264 0.1310440491E-01 0.5146353201E-03 after 23 steps, step: 0.0009083107 xmylbfgs> Eigenvalue, RMS, % change= -8.792178761 0.1366301161E-01 0.6539575655E-03 after 24 steps, step: 0.0012104426 xmylbfgs> Eigenvalue, RMS, % change= -8.792157018 0.4697783846E-01 0.2472954892E-03 after 25 steps, step: 0.0026002071 xmylbfgs> Eigenvalue, RMS, % change= -8.792262406 0.9066063534E-02 0.1198641416E-02 after 26 steps, step: 0.0004541731 xmylbfgs> Eigenvalue, RMS, % change= -8.792275793 0.5877551598E-02 0.1522543817E-03 after 27 steps, step: 0.0002394289 xmylbfgs> Eigenvalue, RMS, % change= -8.792293471 0.6052314041E-02 0.2010658917E-03 after 28 steps, step: 0.0006800648 xmylbfgs> Eigenvalue, RMS, % change= -8.792292476 0.1714949127E-01 0.1131399840E-04 after 29 steps, step: 0.0006826169 xmylbfgs> Eigenvalue, RMS, % change= -8.792305721 0.4282615131E-02 0.1506375803E-03 after 30 steps, step: 0.0001306390 xmylbfgs> Eigenvalue, RMS, % change= -8.792307938 0.2527356184E-02 0.2521400924E-04 after 31 steps, step: 0.0000997586 xmylbfgs> Eigenvalue, RMS, % change= -8.792310325 0.2863183861E-02 0.2715354104E-04 after 32 steps, step: 0.0001924247 xmylbfgs> Eigenvalue, RMS, % change= -8.792312826 0.2679029802E-02 0.2844655871E-04 after 33 steps, step: 0.0002066464 xmylbfgs> Eigenvalue, RMS, % change= -8.792309501 0.1052161601E-01 0.3782100713E-04 after 34 steps, step: 0.0004155487 xmylbfgs> Eigenvalue, RMS, % change= -8.792314873 0.1265428625E-02 0.6109543573E-04 after 35 steps, step: 0.0001620261 xmylbfgs> Eigenvalue, RMS, % change= -8.792315043 0.9816245596E-03 0.1939537605E-05 after 36 steps, step: 0.0000235244 xmylbfgs> Smallest eigenvalue converged in 36 steps. Eigenvalue= -8.7923150 RMS force= 0.0009816 % change= 0.19395E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008777293 beig> Overlap with previous vector= 0.9859053 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.137824E-01 -0.879232E+01 -0.156754E-02 0.100000E+00 0.118230E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.6458671 0.2429278974 after 0 steps mylbfgs> Energy and RMS force= -169.6794269 0.3426736475 after 1 steps, step: 0.79869E-01 energy increase: -169.679426940668 to -169.658960709838 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -169.6844934 0.3718879073 after 2 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -169.7026548 0.7245986215 after 3 steps, step: 0.20000 bfgsts> RMS grad= 0.7257767 subspace grad= 0.7245986 unscaled EF step length= 0.0015675 BFGSTS> Beginning of optimization cycle 33. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -7.566754050 2.783986724 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= -8.050933246 3.713045201 6.013951196 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= -8.848693597 1.256905646 9.015572090 after 2 steps, step: 0.0348911178 xmylbfgs> Eigenvalue, RMS, % change= -9.057518099 0.9843602252 2.305537790 after 3 steps, step: 0.0203032685 xmylbfgs> Eigenvalue, RMS, % change= -9.478257567 1.222951331 4.438995935 after 4 steps, step: 0.0702928674 xmylbfgs> Eigenvalue, RMS, % change= -9.716984977 1.657289902 2.456805377 after 5 steps, step: 0.0795850492 xmylbfgs> Eigenvalue, RMS, % change= -9.904603530 0.6405374746 1.894256070 after 6 steps, step: 0.0416978278 xmylbfgs> Eigenvalue, RMS, % change= -9.964365972 0.4351264158 0.5997616133 after 7 steps, step: 0.0147527219 xmylbfgs> Eigenvalue, RMS, % change= -10.01533391 0.4640101328 0.5088990684 after 8 steps, step: 0.0211397162 xmylbfgs> Eigenvalue, RMS, % change= -10.06241507 0.6615286311 0.4678912387 after 9 steps, step: 0.0342104212 xmylbfgs> Eigenvalue, RMS, % change= -10.10382294 0.3808678080 0.4098238153 after 10 steps, step: 0.0270974983 xmylbfgs> Eigenvalue, RMS, % change= -10.12764560 0.2756788490 0.2352239748 after 11 steps, step: 0.0138896481 xmylbfgs> Eigenvalue, RMS, % change= -10.14971531 0.2972465265 0.2174416966 after 12 steps, step: 0.0188762562 xmylbfgs> Eigenvalue, RMS, % change= -10.17061319 0.3530801222 0.2054732167 after 13 steps, step: 0.0242722635 xmylbfgs> Eigenvalue, RMS, % change= -10.18975254 0.2377736807 0.1878293862 after 14 steps, step: 0.0223667638 xmylbfgs> Eigenvalue, RMS, % change= -10.20420675 0.2182046034 0.1416494369 after 15 steps, step: 0.0208222644 xmylbfgs> Eigenvalue, RMS, % change= -10.21387817 0.1925474633 0.9468905336E-01 after 16 steps, step: 0.0149357540 xmylbfgs> Eigenvalue, RMS, % change= -10.21968990 0.1617244345 0.5686794850E-01 after 17 steps, step: 0.0120212197 xmylbfgs> Eigenvalue, RMS, % change= -10.22260813 0.1050575234 0.2854679942E-01 after 18 steps, step: 0.0054824398 xmylbfgs> Eigenvalue, RMS, % change= -10.22377228 0.6357903378E-01 0.1138672876E-01 after 19 steps, step: 0.0020824458 xmylbfgs> Eigenvalue, RMS, % change= -10.22463300 0.4387946994E-01 0.8418131470E-02 after 20 steps, step: 0.0027499642 xmylbfgs> Eigenvalue, RMS, % change= -10.22516904 0.5262768066E-01 0.5242294167E-02 after 21 steps, step: 0.0033745452 xmylbfgs> Eigenvalue, RMS, % change= -10.22551518 0.3742785235E-01 0.3385139946E-02 after 22 steps, step: 0.0025244745 xmylbfgs> Eigenvalue, RMS, % change= -10.22569745 0.2368689462E-01 0.1782454678E-02 after 23 steps, step: 0.0008837422 xmylbfgs> Eigenvalue, RMS, % change= -10.22586537 0.1868248879E-01 0.1642066009E-02 after 24 steps, step: 0.0015099188 xmylbfgs> Eigenvalue, RMS, % change= -10.22591792 0.3363156316E-01 0.5139073202E-03 after 25 steps, step: 0.0014198307 xmylbfgs> Eigenvalue, RMS, % change= -10.22598141 0.1136833710E-01 0.6209095861E-03 after 26 steps, step: 0.0004635349 xmylbfgs> Eigenvalue, RMS, % change= -10.22600040 0.7762400065E-02 0.1856610714E-03 after 27 steps, step: 0.0002802076 xmylbfgs> Eigenvalue, RMS, % change= -10.22601504 0.6340035454E-02 0.1431366990E-03 after 28 steps, step: 0.0003800764 xmylbfgs> Eigenvalue, RMS, % change= -10.22602206 0.8968782971E-02 0.6864998130E-04 after 29 steps, step: 0.0004171713 xmylbfgs> Eigenvalue, RMS, % change= -10.22602680 0.3626567406E-02 0.4641514800E-04 after 30 steps, step: 0.0002108738 xmylbfgs> Eigenvalue, RMS, % change= -10.22602808 0.2292704963E-02 0.1250707424E-04 after 31 steps, step: 0.0000693996 xmylbfgs> Eigenvalue, RMS, % change= -10.22602976 0.1647142709E-02 0.1639816132E-04 after 32 steps, step: 0.0001163730 xmylbfgs> Eigenvalue, RMS, % change= -10.22603035 0.4279722081E-02 0.5836633350E-05 after 33 steps, step: 0.0001924681 xmylbfgs> Eigenvalue, RMS, % change= -10.22603126 0.1136305455E-02 0.8893916694E-05 after 34 steps, step: 0.0000517217 xmylbfgs> Eigenvalue, RMS, % change= -10.22603143 0.8114492593E-03 0.1667609352E-05 after 35 steps, step: 0.0000291863 xmylbfgs> Smallest eigenvalue converged in 35 steps. Eigenvalue= -10.2260314 RMS force= 0.0008114 % change= 0.16676E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008470052 beig> Overlap with previous vector= 0.9363583 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.642600E+00 -0.102260E+02 0.625934E-01 0.110000E+00 0.471715E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.6825172 0.7218920335 after 0 steps mylbfgs> Energy and RMS force= -169.7338060 0.5425671922 after 1 steps, step: 0.13133 mylbfgs> Energy and RMS force= -169.7562700 0.6340450697 after 2 steps, step: 0.27916E-01 mylbfgs> Energy and RMS force= -169.8234278 0.4172532242 after 3 steps, step: 0.61057E-01 bfgsts> RMS grad= 0.4172592 subspace grad= 0.4172532 unscaled EF step length= 0.0625934 BFGSTS> Beginning of optimization cycle 34. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -9.153523308 1.366605468 after 0 steps eigenvalue increased from -9.1535233082 to -7.853137305 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -9.271699810 0.8970597452 1.274593698 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -9.411622131 0.4856902960 1.486697180 after 2 steps, step: 0.0253824214 xmylbfgs> Eigenvalue, RMS, % change= -9.454588508 0.5194513076 0.4544499963 after 3 steps, step: 0.0161500405 xmylbfgs> Eigenvalue, RMS, % change= -9.492113065 0.3139222897 0.3953235431 after 4 steps, step: 0.0191279143 xmylbfgs> Eigenvalue, RMS, % change= -9.511869337 0.2375728520 0.2077012476 after 5 steps, step: 0.0132303291 xmylbfgs> Eigenvalue, RMS, % change= -9.521045030 0.2521103676 0.9637275179E-01 after 6 steps, step: 0.0136027539 xmylbfgs> Eigenvalue, RMS, % change= -9.526404824 0.1168471356 0.5626250915E-01 after 7 steps, step: 0.0039156811 xmylbfgs> Eigenvalue, RMS, % change= -9.528711757 0.9847136009E-01 0.2421033787E-01 after 8 steps, step: 0.0029470884 xmylbfgs> Eigenvalue, RMS, % change= -9.531906329 0.1010069264 0.3351451019E-01 after 9 steps, step: 0.0064949665 xmylbfgs> Eigenvalue, RMS, % change= -9.532629321 0.2541144391 0.7584386429E-02 after 10 steps, step: 0.0107807845 xmylbfgs> Eigenvalue, RMS, % change= -9.535798995 0.8643141290E-01 0.3323973484E-01 after 11 steps, step: 0.0021032754 xmylbfgs> Eigenvalue, RMS, % change= -9.536971788 0.6505656393E-01 0.1229733551E-01 after 12 steps, step: 0.0023241038 xmylbfgs> Eigenvalue, RMS, % change= -9.538625420 0.8113258181E-01 0.1733616559E-01 after 13 steps, step: 0.0057530539 xmylbfgs> Eigenvalue, RMS, % change= -9.540673176 0.8487972142E-01 0.2146343036E-01 after 14 steps, step: 0.0083405450 xmylbfgs> Eigenvalue, RMS, % change= -9.539027019 0.2671166950 0.1725707439E-01 after 15 steps, step: 0.0168168493 xmylbfgs> Eigenvalue, RMS, % change= -9.542701605 0.4415934327E-01 0.3850676801E-01 after 16 steps, step: 0.0055545178 xmylbfgs> Eigenvalue, RMS, % change= -9.542991080 0.3496180812E-01 0.3033379243E-02 after 17 steps, step: 0.0009082182 xmylbfgs> Eigenvalue, RMS, % change= -9.543603113 0.3480025908E-01 0.6413019104E-02 after 18 steps, step: 0.0032961172 xmylbfgs> Eigenvalue, RMS, % change= -9.543940735 0.5545701536E-01 0.3537548018E-02 after 19 steps, step: 0.0037423842 xmylbfgs> Eigenvalue, RMS, % change= -9.544110867 0.3421086029E-01 0.1782589861E-02 after 20 steps, step: 0.0035443483 xmylbfgs> Eigenvalue, RMS, % change= -9.544206250 0.1249797733E-01 0.9993838602E-03 after 21 steps, step: 0.0009967251 xmylbfgs> Eigenvalue, RMS, % change= -9.544239276 0.1084665813E-01 0.3460309974E-03 after 22 steps, step: 0.0003740020 xmylbfgs> Eigenvalue, RMS, % change= -9.544288076 0.9467716161E-02 0.5113013637E-03 after 23 steps, step: 0.0008305446 xmylbfgs> Eigenvalue, RMS, % change= -9.544268721 0.3175074976E-01 0.2027937885E-03 after 24 steps, step: 0.0011396625 xmylbfgs> Eigenvalue, RMS, % change= -9.544318516 0.5378279318E-02 0.5217222669E-03 after 25 steps, step: 0.0004201086 xmylbfgs> Eigenvalue, RMS, % change= -9.544321784 0.3468913244E-02 0.3424545671E-04 after 26 steps, step: 0.0000974688 xmylbfgs> Eigenvalue, RMS, % change= -9.544326531 0.3695361948E-02 0.4973033414E-04 after 27 steps, step: 0.0002402545 xmylbfgs> Eigenvalue, RMS, % change= -9.544329629 0.4500565206E-02 0.3245871055E-04 after 28 steps, step: 0.0002472341 xmylbfgs> Eigenvalue, RMS, % change= -9.544332016 0.2523950904E-02 0.2501404591E-04 after 29 steps, step: 0.0002281360 xmylbfgs> Eigenvalue, RMS, % change= -9.544332897 0.1427897778E-02 0.9231373233E-05 after 30 steps, step: 0.0000679582 xmylbfgs> Eigenvalue, RMS, % change= -9.544333352 0.1154135809E-02 0.4764579506E-05 after 31 steps, step: 0.0000629744 xmylbfgs> Eigenvalue, RMS, % change= -9.544333722 0.1112896264E-02 0.3871220699E-05 after 32 steps, step: 0.0000642774 xmylbfgs> Eigenvalue, RMS, % change= -9.544333977 0.1169451540E-02 0.2680075797E-05 after 33 steps, step: 0.0000995653 xmylbfgs> Eigenvalue, RMS, % change= -9.544334091 0.8482703122E-03 0.1191144784E-05 after 34 steps, step: 0.0000355489 xmylbfgs> Smallest eigenvalue converged in 34 steps. Eigenvalue= -9.5443341 RMS force= 0.0008483 % change= 0.11911E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0024076043 beig> Overlap with previous vector= 0.9947283 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.159509E-01 -0.954433E+01 -0.167124E-02 0.121000E+00 0.207759E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.8234145 0.4172603086 after 0 steps energy increase: -169.823414498147 to -169.810266502070 decreasing step to 0.14839931E-01 mylbfgs> Energy and RMS force= -169.8365195 0.3854051816 after 1 steps, step: 0.14840E-01 mylbfgs> Energy and RMS force= -169.8890025 0.4034997234 after 2 steps, step: 0.11879 mylbfgs> Energy and RMS force= -169.9034138 0.4793328697 after 3 steps, step: 0.53068E-01 bfgsts> RMS grad= 0.4793353 subspace grad= 0.4793329 unscaled EF step length= 0.0016712 BFGSTS> Beginning of optimization cycle 35. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -9.922130630 1.111510277 after 0 steps eigenvalue increased from -9.9221306300 to -7.945521276 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -10.00896734 0.6063756454 0.8675890708 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -10.07075363 0.3981676046 0.6135220605 after 2 steps, step: 0.0149710321 xmylbfgs> Eigenvalue, RMS, % change= -10.10737222 0.4009750773 0.3622958221 after 3 steps, step: 0.0142184254 xmylbfgs> Eigenvalue, RMS, % change= -10.14037159 0.6311170736 0.3254256169 after 4 steps, step: 0.0314308690 xmylbfgs> Eigenvalue, RMS, % change= -10.16941687 0.2869739523 0.2856140339 after 5 steps, step: 0.0120331386 xmylbfgs> Eigenvalue, RMS, % change= -10.18027686 0.2082663813 0.1066767846 after 6 steps, step: 0.0060549161 xmylbfgs> Eigenvalue, RMS, % change= -10.19028090 0.1819953478 0.9817240477E-01 after 7 steps, step: 0.0118884143 xmylbfgs> Eigenvalue, RMS, % change= -10.19216077 0.2925700916 0.1844426071E-01 after 8 steps, step: 0.0117538647 xmylbfgs> Eigenvalue, RMS, % change= -10.19621320 0.8868535444E-01 0.3974440408E-01 after 9 steps, step: 0.0027017671 xmylbfgs> Eigenvalue, RMS, % change= -10.19723501 0.6275043374E-01 0.1002053298E-01 after 10 steps, step: 0.0016050250 xmylbfgs> Eigenvalue, RMS, % change= -10.19848870 0.6924578626E-01 0.1229281750E-01 after 11 steps, step: 0.0034286158 xmylbfgs> Eigenvalue, RMS, % change= -10.19978620 0.5943268930E-01 0.1272093212E-01 after 12 steps, step: 0.0045283401 xmylbfgs> Eigenvalue, RMS, % change= -10.19890681 0.2181957710 0.8622454623E-02 after 13 steps, step: 0.0076488084 xmylbfgs> Eigenvalue, RMS, % change= -10.20087103 0.4043950314E-01 0.1925545704E-01 after 14 steps, step: 0.0021798196 xmylbfgs> Eigenvalue, RMS, % change= -10.20107663 0.3178421987E-01 0.2015499475E-02 after 15 steps, step: 0.0006769092 xmylbfgs> Eigenvalue, RMS, % change= -10.20163202 0.3713930209E-01 0.5444115439E-02 after 16 steps, step: 0.0033944142 xmylbfgs> Eigenvalue, RMS, % change= -10.20210968 0.4211958593E-01 0.4681926227E-02 after 17 steps, step: 0.0036438801 xmylbfgs> Eigenvalue, RMS, % change= -10.20212630 0.9933551497E-01 0.1629728894E-03 after 18 steps, step: 0.0089748742 xmylbfgs> Eigenvalue, RMS, % change= -10.20274294 0.2112759307E-01 0.6043839498E-02 after 19 steps, step: 0.0020655301 xmylbfgs> Eigenvalue, RMS, % change= -10.20281297 0.1613529061E-01 0.6863900399E-03 after 20 steps, step: 0.0005973949 xmylbfgs> Eigenvalue, RMS, % change= -10.20289693 0.1997186064E-01 0.8228812878E-03 after 21 steps, step: 0.0012751125 xmylbfgs> Eigenvalue, RMS, % change= -10.20293362 0.2635839224E-01 0.3596262431E-03 after 22 steps, step: 0.0015062953 xmylbfgs> Eigenvalue, RMS, % change= -10.20296946 0.9387233499E-02 0.3512680864E-03 after 23 steps, step: 0.0002551003 xmylbfgs> Eigenvalue, RMS, % change= -10.20298299 0.6579925159E-02 0.1325958663E-03 after 24 steps, step: 0.0003233128 xmylbfgs> Eigenvalue, RMS, % change= -10.20299391 0.6632055579E-02 0.1069679794E-03 after 25 steps, step: 0.0003386967 xmylbfgs> Eigenvalue, RMS, % change= -10.20300775 0.4505986981E-02 0.1356597274E-03 after 26 steps, step: 0.0005294623 xmylbfgs> Eigenvalue, RMS, % change= -10.20299786 0.1677532299E-01 0.9693969381E-04 after 27 steps, step: 0.0004577241 xmylbfgs> Eigenvalue, RMS, % change= -10.20301136 0.2143762406E-02 0.1323169357E-03 after 28 steps, step: 0.0002290617 xmylbfgs> Eigenvalue, RMS, % change= -10.20301187 0.1723238492E-02 0.5014115208E-05 after 29 steps, step: 0.0000310189 xmylbfgs> Eigenvalue, RMS, % change= -10.20301349 0.1668786955E-02 0.1587802897E-04 after 30 steps, step: 0.0001681140 xmylbfgs> Eigenvalue, RMS, % change= -10.20301340 0.4049960845E-02 0.8356857423E-06 after 31 steps, step: 0.0001334217 xmylbfgs> Eigenvalue, RMS, % change= -10.20301411 0.1109241934E-02 0.6964047367E-05 after 32 steps, step: 0.0000309732 xmylbfgs> Eigenvalue, RMS, % change= -10.20301428 0.6399310345E-03 0.1671371340E-05 after 33 steps, step: 0.0000234923 xmylbfgs> Smallest eigenvalue converged in 33 steps. Eigenvalue= -10.2030143 RMS force= 0.0006399 % change= 0.16714E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008182053 beig> Overlap with previous vector= 0.9953125 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.471568E-01 -0.102030E+02 -0.462175E-02 0.133100E+00 0.706947E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.9033048 0.4792703289 after 0 steps mylbfgs> Energy and RMS force= -169.9307769 0.1504008142 after 1 steps, step: 0.11112E-01 mylbfgs> Energy and RMS force= -169.9430903 0.1379948088 after 2 steps, step: 0.22632E-01 mylbfgs> Energy and RMS force= -169.9711999 0.2503057923 after 3 steps, step: 0.49430E-01 bfgsts> RMS grad= 0.2503121 subspace grad= 0.2503058 unscaled EF step length= 0.0046218 BFGSTS> Beginning of optimization cycle 36. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -9.541821697 0.8411743891 after 0 steps eigenvalue increased from -9.5418216972 to -7.379415706 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -9.600807090 0.4419324020 0.6143795206 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -9.632372382 0.3351446455 0.3277000862 after 2 steps, step: 0.0107423232 xmylbfgs> Eigenvalue, RMS, % change= -9.658641460 0.3663771650 0.2719748703 after 3 steps, step: 0.0137427693 xmylbfgs> Eigenvalue, RMS, % change= -9.684972241 0.3461254591 0.2718725512 after 4 steps, step: 0.0210067229 xmylbfgs> Eigenvalue, RMS, % change= -9.701004785 0.2582025212 0.1652668413 after 5 steps, step: 0.0141247561 xmylbfgs> Eigenvalue, RMS, % change= -9.709780500 0.1650096334 0.9038015203E-01 after 6 steps, step: 0.0080565274 xmylbfgs> Eigenvalue, RMS, % change= -9.714792697 0.1231113188 0.5159345172E-01 after 7 steps, step: 0.0066985967 xmylbfgs> Eigenvalue, RMS, % change= -9.718083390 0.1235833175 0.3386155281E-01 after 8 steps, step: 0.0071293889 xmylbfgs> Eigenvalue, RMS, % change= -9.719939413 0.1115447920 0.1909500473E-01 after 9 steps, step: 0.0051974416 xmylbfgs> Eigenvalue, RMS, % change= -9.721233567 0.7252562903E-01 0.1331265326E-01 after 10 steps, step: 0.0023472536 xmylbfgs> Eigenvalue, RMS, % change= -9.722721217 0.6613860398E-01 0.1530074844E-01 after 11 steps, step: 0.0041349530 xmylbfgs> Eigenvalue, RMS, % change= -9.724155518 0.7060718540E-01 0.1474988305E-01 after 12 steps, step: 0.0058312892 xmylbfgs> Eigenvalue, RMS, % change= -9.724148754 0.1482485576 0.6956256034E-04 after 13 steps, step: 0.0086748654 xmylbfgs> Eigenvalue, RMS, % change= -9.725438730 0.3816686827E-01 0.1326393761E-01 after 14 steps, step: 0.0021968745 xmylbfgs> Eigenvalue, RMS, % change= -9.725673948 0.3121439591E-01 0.2418527174E-02 after 15 steps, step: 0.0007823340 xmylbfgs> Eigenvalue, RMS, % change= -9.726213591 0.4165618729E-01 0.5548335865E-02 after 16 steps, step: 0.0030553780 xmylbfgs> Eigenvalue, RMS, % change= -9.726582221 0.7313064390E-01 0.3789918832E-02 after 17 steps, step: 0.0045779406 xmylbfgs> Eigenvalue, RMS, % change= -9.726977680 0.3265974439E-01 0.4065596509E-02 after 18 steps, step: 0.0030695198 xmylbfgs> Eigenvalue, RMS, % change= -9.727146647 0.1829545104E-01 0.1737067083E-02 after 19 steps, step: 0.0014941524 xmylbfgs> Eigenvalue, RMS, % change= -9.727239245 0.1659726601E-01 0.9519446062E-03 after 20 steps, step: 0.0012056098 xmylbfgs> Eigenvalue, RMS, % change= -9.727278069 0.2504176205E-01 0.3991255807E-03 after 21 steps, step: 0.0012440076 xmylbfgs> Eigenvalue, RMS, % change= -9.727317575 0.9570425718E-02 0.4061363865E-03 after 22 steps, step: 0.0002892725 xmylbfgs> Eigenvalue, RMS, % change= -9.727333861 0.7399545928E-02 0.1674214100E-03 after 23 steps, step: 0.0002962614 xmylbfgs> Eigenvalue, RMS, % change= -9.727350033 0.8395122562E-02 0.1662523977E-03 after 24 steps, step: 0.0004174129 xmylbfgs> Eigenvalue, RMS, % change= -9.727367029 0.1665136506E-01 0.1747254132E-03 after 25 steps, step: 0.0009004203 xmylbfgs> Eigenvalue, RMS, % change= -9.727384452 0.6537574316E-02 0.1791078369E-03 after 26 steps, step: 0.0005588137 xmylbfgs> Eigenvalue, RMS, % change= -9.727390164 0.4211204496E-02 0.5872863634E-04 after 27 steps, step: 0.0001452379 xmylbfgs> Eigenvalue, RMS, % change= -9.727395479 0.4168461006E-02 0.5463805471E-04 after 28 steps, step: 0.0002863583 xmylbfgs> Eigenvalue, RMS, % change= -9.727396304 0.8223015389E-02 0.8473280493E-05 after 29 steps, step: 0.0003266026 xmylbfgs> Eigenvalue, RMS, % change= -9.727399174 0.2405216960E-02 0.2951038197E-04 after 30 steps, step: 0.0000628617 xmylbfgs> Eigenvalue, RMS, % change= -9.727399799 0.1343336327E-02 0.6428003581E-05 after 31 steps, step: 0.0000472082 xmylbfgs> Eigenvalue, RMS, % change= -9.727400226 0.1366597697E-02 0.4382729522E-05 after 32 steps, step: 0.0000630240 xmylbfgs> Eigenvalue, RMS, % change= -9.727400737 0.1008975365E-02 0.5259275150E-05 after 33 steps, step: 0.0000767653 xmylbfgs> Eigenvalue, RMS, % change= -9.727400368 0.3686177545E-02 0.3798365531E-05 after 34 steps, step: 0.0000977562 xmylbfgs> Eigenvalue, RMS, % change= -9.727400965 0.3853538301E-03 0.6135820865E-05 after 35 steps, step: 0.0000383796 xmylbfgs> Smallest eigenvalue converged in 35 steps. Eigenvalue= -9.7274010 RMS force= 0.0003854 % change= 0.61358E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0010609877 beig> Overlap with previous vector= 0.9961537 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.562545E-01 -0.972740E+01 0.578290E-02 0.146410E+00 0.985265E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.9710372 0.2502666817 after 0 steps mylbfgs> Energy and RMS force= -170.0101315 0.4263864846 after 1 steps, step: 0.90583E-01 mylbfgs> Energy and RMS force= -170.0642400 0.3963475669 after 2 steps, step: 0.87319E-01 mylbfgs> Energy and RMS force= -170.1069595 0.5677476798 after 3 steps, step: 0.13930 bfgsts> RMS grad= 0.5685144 subspace grad= 0.5677477 unscaled EF step length= 0.0057829 BFGSTS> Beginning of optimization cycle 37. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -0.8848940638 4.302702274 after 0 steps xmylbfgs> Eigenvalue, RMS, % change= -2.431676535 4.524673145 63.60971325 after 1 steps, step: 0.1000000000 xmylbfgs> Eigenvalue, RMS, % change= -3.626899229 2.237227561 32.95439489 after 2 steps, step: 0.0364037152 xmylbfgs> Eigenvalue, RMS, % change= -4.580952094 1.715878766 20.82651915 after 3 steps, step: 0.0688600434 xmylbfgs> Eigenvalue, RMS, % change= -5.233668531 1.657933722 12.47148981 after 4 steps, step: 0.0702839850 xmylbfgs> Eigenvalue, RMS, % change= -5.860103215 2.477366041 10.68982338 after 5 steps, step: 0.1367952065 xmylbfgs> Eigenvalue, RMS, % change= -6.186781803 1.717454571 5.280266843 after 6 steps, step: 0.0914590944 xmylbfgs> Eigenvalue, RMS, % change= -6.392656019 0.6917831888 3.220480108 after 7 steps, step: 0.0309584795 xmylbfgs> Eigenvalue, RMS, % change= -6.484441911 0.5803872881 1.415478678 after 8 steps, step: 0.0192077360 xmylbfgs> Eigenvalue, RMS, % change= -6.608314948 0.6221751082 1.874502612 after 9 steps, step: 0.0393924555 xmylbfgs> Eigenvalue, RMS, % change= -6.695103679 1.251948140 1.296301522 after 10 steps, step: 0.0667620374 xmylbfgs> Eigenvalue, RMS, % change= -6.798348494 0.4717707471 1.518674947 after 11 steps, step: 0.0423062320 xmylbfgs> Eigenvalue, RMS, % change= -6.836037187 0.3354797818 0.5513236986 after 12 steps, step: 0.0138098975 xmylbfgs> Eigenvalue, RMS, % change= -6.873743700 0.4227588121 0.5485586183 after 13 steps, step: 0.0284368165 xmylbfgs> Eigenvalue, RMS, % change= -6.886795603 0.5563620952 0.1895206918 after 14 steps, step: 0.0276893561 xmylbfgs> Eigenvalue, RMS, % change= -6.901474222 0.1915457041 0.2126881697 after 15 steps, step: 0.0051803036 xmylbfgs> Eigenvalue, RMS, % change= -6.906610906 0.1292194394 0.7437343781E-01 after 16 steps, step: 0.0045940298 xmylbfgs> Eigenvalue, RMS, % change= -6.910551349 0.1406346438 0.5702066941E-01 after 17 steps, step: 0.0057476197 xmylbfgs> Eigenvalue, RMS, % change= -6.917317563 0.1184050269 0.9781557943E-01 after 18 steps, step: 0.0116061272 xmylbfgs> Eigenvalue, RMS, % change= -6.913462101 0.3794434148 0.5576745299E-01 after 19 steps, step: 0.0130330748 xmylbfgs> Eigenvalue, RMS, % change= -6.920703072 0.4970487457E-01 0.1046276717 after 20 steps, step: 0.0048500692 xmylbfgs> Eigenvalue, RMS, % change= -6.921025317 0.3456726484E-01 0.4656034717E-02 after 21 steps, step: 0.0010531118 xmylbfgs> Eigenvalue, RMS, % change= -6.921478558 0.4120409779E-01 0.6548326293E-02 after 22 steps, step: 0.0029624244 xmylbfgs> Eigenvalue, RMS, % change= -6.921567802 0.6734907739E-01 0.1289363482E-02 after 23 steps, step: 0.0025281379 xmylbfgs> Eigenvalue, RMS, % change= -6.921802168 0.2229805150E-01 0.3385901681E-02 after 24 steps, step: 0.0006782510 xmylbfgs> Eigenvalue, RMS, % change= -6.921879702 0.1370489417E-01 0.1120135377E-02 after 25 steps, step: 0.0006551396 xmylbfgs> Eigenvalue, RMS, % change= -6.921938621 0.1336918072E-01 0.8511806718E-03 after 26 steps, step: 0.0008650085 xmylbfgs> Eigenvalue, RMS, % change= -6.921987961 0.1523767632E-01 0.7128022737E-03 after 27 steps, step: 0.0010145311 xmylbfgs> Eigenvalue, RMS, % change= -6.921986767 0.2033945892E-01 0.1724521927E-04 after 28 steps, step: 0.0009334596 xmylbfgs> Eigenvalue, RMS, % change= -6.922010641 0.4414912648E-02 0.3449031959E-03 after 29 steps, step: 0.0004320664 xmylbfgs> Eigenvalue, RMS, % change= -6.922013370 0.3721169347E-02 0.3941749257E-04 after 30 steps, step: 0.0000775075 xmylbfgs> Eigenvalue, RMS, % change= -6.922020901 0.5240878707E-02 0.1088085850E-03 after 31 steps, step: 0.0003885313 xmylbfgs> Eigenvalue, RMS, % change= -6.922019963 0.1119078280E-01 0.1354975016E-04 after 32 steps, step: 0.0003840686 xmylbfgs> Eigenvalue, RMS, % change= -6.922025221 0.2942153964E-02 0.7596066290E-04 after 33 steps, step: 0.0001211451 xmylbfgs> Eigenvalue, RMS, % change= -6.922026159 0.1954992544E-02 0.1354973803E-04 after 34 steps, step: 0.0000641442 xmylbfgs> Eigenvalue, RMS, % change= -6.922027609 0.1929877349E-02 0.2094049985E-04 after 35 steps, step: 0.0001510419 xmylbfgs> Eigenvalue, RMS, % change= -6.922028604 0.1512201200E-02 0.1437092920E-04 after 36 steps, step: 0.0001263234 xmylbfgs> Eigenvalue, RMS, % change= -6.922027779 0.5962447165E-02 0.1190734276E-04 after 37 steps, step: 0.0002036318 xmylbfgs> Eigenvalue, RMS, % change= -6.922029343 0.8525018450E-03 0.2258288634E-04 after 38 steps, step: 0.0000676639 xmylbfgs> Smallest eigenvalue converged in 38 steps. Eigenvalue= -6.9220293 RMS force= 0.0008525 % change= 0.22583E-04 xmylbfgs> Diagonal inverse Hessian elements are now 0.0011128497 beig> Overlap with previous vector= 0.8834559 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.310433E+00 -0.692203E+01 -0.447572E-01 0.161051E+00 0.887395E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.0996356 0.5693378825 after 0 steps mylbfgs> Energy and RMS force= -170.1696827 0.4157871106 after 1 steps, step: 0.53916E-01 mylbfgs> Energy and RMS force= -170.2176216 0.3219159961 after 2 steps, step: 0.47313E-01 mylbfgs> Energy and RMS force= -170.2862221 0.3711910923 after 3 steps, step: 0.74302E-01 bfgsts> RMS grad= 0.3713382 subspace grad= 0.3711911 unscaled EF step length= 0.0447572 BFGSTS> Beginning of optimization cycle 38. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -6.554405076 1.959050732 after 0 steps eigenvalue increased from -6.5544050756 to -5.761950575 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -6.734635690 1.465476440 2.676174670 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -7.118579447 0.8709910898 5.393544592 after 2 steps, step: 0.0413971692 xmylbfgs> Eigenvalue, RMS, % change= -7.264537089 0.7917661178 2.009180222 after 3 steps, step: 0.0279875450 xmylbfgs> Eigenvalue, RMS, % change= -7.354775477 1.242603941 1.226935992 after 4 steps, step: 0.0552941914 xmylbfgs> Eigenvalue, RMS, % change= -7.453543219 0.4489877748 1.325111286 after 5 steps, step: 0.0142193950 xmylbfgs> Eigenvalue, RMS, % change= -7.486253850 0.3903843659 0.4369425791 after 6 steps, step: 0.0102204176 xmylbfgs> Eigenvalue, RMS, % change= -7.530383243 0.2883109752 0.5860178964 after 7 steps, step: 0.0242503587 xmylbfgs> Eigenvalue, RMS, % change= -7.539445136 0.5192217861 0.1201930965 after 8 steps, step: 0.0231410251 xmylbfgs> Eigenvalue, RMS, % change= -7.552451251 0.1475146790 0.1722105163 after 9 steps, step: 0.0072677048 xmylbfgs> Eigenvalue, RMS, % change= -7.554269160 0.8282492516E-01 0.2406466251E-01 after 10 steps, step: 0.0033778285 xmylbfgs> Eigenvalue, RMS, % change= -7.555984155 0.6668460077E-01 0.2269716735E-01 after 11 steps, step: 0.0028244579 xmylbfgs> Eigenvalue, RMS, % change= -7.558064311 0.1085148711 0.2752234442E-01 after 12 steps, step: 0.0067562580 xmylbfgs> Eigenvalue, RMS, % change= -7.559061231 0.9581748398E-01 0.1318840858E-01 after 13 steps, step: 0.0057554949 xmylbfgs> Eigenvalue, RMS, % change= -7.559786752 0.4374496552E-01 0.9597109025E-02 after 14 steps, step: 0.0014051171 xmylbfgs> Eigenvalue, RMS, % change= -7.560237719 0.3323563299E-01 0.5964987878E-02 after 15 steps, step: 0.0019164348 xmylbfgs> Eigenvalue, RMS, % change= -7.560554280 0.3271131721E-01 0.4187007829E-02 after 16 steps, step: 0.0020557608 xmylbfgs> Eigenvalue, RMS, % change= -7.560406431 0.9674346006E-01 0.1955579159E-02 after 17 steps, step: 0.0035873829 xmylbfgs> Eigenvalue, RMS, % change= -7.560843983 0.1685883307E-01 0.5787081676E-02 after 18 steps, step: 0.0010539516 xmylbfgs> Eigenvalue, RMS, % change= -7.560878771 0.1286419444E-01 0.4601075271E-03 after 19 steps, step: 0.0002660174 xmylbfgs> Eigenvalue, RMS, % change= -7.560954799 0.1486072368E-01 0.1005535342E-02 after 20 steps, step: 0.0010245943 xmylbfgs> Eigenvalue, RMS, % change= -7.560972136 0.3139824219E-01 0.2292991224E-03 after 21 steps, step: 0.0012131488 xmylbfgs> Eigenvalue, RMS, % change= -7.561018691 0.1111234535E-01 0.6157207375E-03 after 22 steps, step: 0.0002723522 xmylbfgs> Eigenvalue, RMS, % change= -7.561036739 0.7258649573E-02 0.2386945879E-03 after 23 steps, step: 0.0003412330 xmylbfgs> Eigenvalue, RMS, % change= -7.561053195 0.7308820432E-02 0.2176438829E-03 after 24 steps, step: 0.0005044715 xmylbfgs> Eigenvalue, RMS, % change= -7.561070305 0.5660266317E-02 0.2262889827E-03 after 25 steps, step: 0.0006106935 xmylbfgs> Eigenvalue, RMS, % change= -7.561044640 0.2736263081E-01 0.3394346263E-03 after 26 steps, step: 0.0007572308 xmylbfgs> Eigenvalue, RMS, % change= -7.561076984 0.2715565297E-02 0.4277684965E-03 after 27 steps, step: 0.0003919525 xmylbfgs> Eigenvalue, RMS, % change= -7.561077780 0.2216764733E-02 0.1052505856E-04 after 28 steps, step: 0.0000432493 xmylbfgs> Eigenvalue, RMS, % change= -7.561079940 0.1585481678E-02 0.2856800793E-04 after 29 steps, step: 0.0001834411 xmylbfgs> Eigenvalue, RMS, % change= -7.561080707 0.2409200847E-02 0.1014915968E-04 after 30 steps, step: 0.0001394171 xmylbfgs> Eigenvalue, RMS, % change= -7.561081219 0.1097934568E-02 0.6766105996E-05 after 31 steps, step: 0.0001167656 xmylbfgs> Eigenvalue, RMS, % change= -7.561081389 0.5750464977E-03 0.2255368615E-05 after 32 steps, step: 0.0000266435 xmylbfgs> Smallest eigenvalue converged in 32 steps. Eigenvalue= -7.5610814 RMS force= 0.0005750 % change= 0.22554E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0013770650 beig> Overlap with previous vector= 0.9865656 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.293284E+00 -0.756108E+01 0.387305E-01 0.177156E+00 0.516331E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2805852 0.3704589967 after 0 steps mylbfgs> Energy and RMS force= -170.3273529 0.3760530812 after 1 steps, step: 0.56208E-01 mylbfgs> Energy and RMS force= -170.3636162 0.2659383911 after 2 steps, step: 0.33689E-01 mylbfgs> Energy and RMS force= -170.3669169 0.5124948356 after 3 steps, step: 0.64708E-01 bfgsts> RMS grad= 0.5128382 subspace grad= 0.5124948 unscaled EF step length= 0.0387305 BFGSTS> Beginning of optimization cycle 39. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -8.943583396 2.572620270 after 0 steps eigenvalue increased from -8.9435833956 to -8.822946199 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -9.189553026 2.063833834 2.676622353 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -9.875463519 0.9979310093 6.945603024 after 2 steps, step: 0.0561741290 xmylbfgs> Eigenvalue, RMS, % change= -10.06124026 0.8638043781 1.846459648 after 3 steps, step: 0.0289457506 xmylbfgs> Eigenvalue, RMS, % change= -10.19730806 1.147375123 1.334350166 after 4 steps, step: 0.0612240903 xmylbfgs> Eigenvalue, RMS, % change= -10.28674214 0.5166715523 0.8694111339 after 5 steps, step: 0.0173448792 xmylbfgs> Eigenvalue, RMS, % change= -10.31046003 0.3393165476 0.2300371471 after 6 steps, step: 0.0070315697 xmylbfgs> Eigenvalue, RMS, % change= -10.34118230 0.2164303755 0.2970866906 after 7 steps, step: 0.0168322778 xmylbfgs> Eigenvalue, RMS, % change= -10.35026489 0.3897063290 0.8775218483E-01 after 8 steps, step: 0.0177539129 xmylbfgs> Eigenvalue, RMS, % change= -10.35882588 0.1280676093 0.8264438910E-01 after 9 steps, step: 0.0050026884 xmylbfgs> Eigenvalue, RMS, % change= -10.36094838 0.8737236617E-01 0.2048562314E-01 after 10 steps, step: 0.0025072173 xmylbfgs> Eigenvalue, RMS, % change= -10.36297436 0.8468628763E-01 0.1955022412E-01 after 11 steps, step: 0.0040580816 xmylbfgs> Eigenvalue, RMS, % change= -10.36442666 0.1430506345 0.1401228024E-01 after 12 steps, step: 0.0060089253 xmylbfgs> Eigenvalue, RMS, % change= -10.36571717 0.5497932051E-01 0.1244984902E-01 after 13 steps, step: 0.0035534521 xmylbfgs> Eigenvalue, RMS, % change= -10.36612267 0.3780619276E-01 0.3911708760E-02 after 14 steps, step: 0.0010572431 xmylbfgs> Eigenvalue, RMS, % change= -10.36655652 0.3217561553E-01 0.4185164027E-02 after 15 steps, step: 0.0021822559 xmylbfgs> Eigenvalue, RMS, % change= -10.36671802 0.5716519928E-01 0.1557794403E-02 after 16 steps, step: 0.0025497781 xmylbfgs> Eigenvalue, RMS, % change= -10.36691640 0.2201001242E-01 0.1913621411E-02 after 17 steps, step: 0.0007661764 xmylbfgs> Eigenvalue, RMS, % change= -10.36700067 0.1719688824E-01 0.8128712551E-03 after 18 steps, step: 0.0006814685 xmylbfgs> Eigenvalue, RMS, % change= -10.36708858 0.2147342184E-01 0.8479559773E-03 after 19 steps, step: 0.0010747786 xmylbfgs> Eigenvalue, RMS, % change= -10.36720175 0.2805400498E-01 0.1091666292E-02 after 20 steps, step: 0.0019263992 xmylbfgs> Eigenvalue, RMS, % change= -10.36727090 0.2123821372E-01 0.6670031071E-03 after 21 steps, step: 0.0019845177 xmylbfgs> Eigenvalue, RMS, % change= -10.36730961 0.8275254276E-02 0.3733887545E-03 after 22 steps, step: 0.0003493813 xmylbfgs> Eigenvalue, RMS, % change= -10.36732559 0.7053920099E-02 0.1540705997E-03 after 23 steps, step: 0.0003125018 xmylbfgs> Eigenvalue, RMS, % change= -10.36733636 0.6156041623E-02 0.1039015954E-03 after 24 steps, step: 0.0003493883 xmylbfgs> Eigenvalue, RMS, % change= -10.36733451 0.1514291935E-01 0.1781953800E-04 after 25 steps, step: 0.0006114317 xmylbfgs> Eigenvalue, RMS, % change= -10.36734579 0.2809022724E-02 0.1088361367E-03 after 26 steps, step: 0.0001570920 xmylbfgs> Eigenvalue, RMS, % change= -10.36734665 0.2027654314E-02 0.8224392527E-05 after 27 steps, step: 0.0000422989 xmylbfgs> Eigenvalue, RMS, % change= -10.36734810 0.1818304012E-02 0.1398146534E-04 after 28 steps, step: 0.0001408559 xmylbfgs> Eigenvalue, RMS, % change= -10.36734827 0.3685646763E-02 0.1644878248E-05 after 29 steps, step: 0.0001377326 xmylbfgs> Eigenvalue, RMS, % change= -10.36734886 0.9133879690E-03 0.5757073538E-05 after 30 steps, step: 0.0000322609 xmylbfgs> Smallest eigenvalue converged in 30 steps. Eigenvalue= -10.3673489 RMS force= 0.0009134 % change= 0.57571E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012268912 beig> Overlap with previous vector= 0.9864261 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.195413E+00 -0.103673E+02 -0.188422E-01 0.194872E+00 0.129540E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3650603 0.5118717569 after 0 steps mylbfgs> Energy and RMS force= -170.4027702 0.1747900961 after 1 steps, step: 0.39379E-01 mylbfgs> Energy and RMS force= -170.4119173 0.1335876711 after 2 steps, step: 0.10665E-01 mylbfgs> Energy and RMS force= -170.4222923 0.1169331244 after 3 steps, step: 0.16371E-01 bfgsts> RMS grad= 0.1169339 subspace grad= 0.1169331 unscaled EF step length= 0.0188422 BFGSTS> Beginning of optimization cycle 40. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -10.07877887 1.073049593 after 0 steps eigenvalue increased from -10.0787788710 to -8.266219794 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -10.16357686 0.6241458148 0.8343321475 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -10.23846144 0.4522365917 0.7314046404 after 2 steps, step: 0.0170945495 xmylbfgs> Eigenvalue, RMS, % change= -10.28934565 0.4007753729 0.4945330086 after 3 steps, step: 0.0182917626 xmylbfgs> Eigenvalue, RMS, % change= -10.30318879 0.8223805131 0.1343577695 after 4 steps, step: 0.0332823196 xmylbfgs> Eigenvalue, RMS, % change= -10.33942627 0.2104177134 0.3504786400 after 5 steps, step: 0.0081481572 xmylbfgs> Eigenvalue, RMS, % change= -10.34428061 0.1426480234 0.4692779409E-01 after 6 steps, step: 0.0033310360 xmylbfgs> Eigenvalue, RMS, % change= -10.35138638 0.1304067629 0.6864557227E-01 after 7 steps, step: 0.0081096763 xmylbfgs> Eigenvalue, RMS, % change= -10.35434465 0.3013714107 0.2857036080E-01 after 8 steps, step: 0.0134291022 xmylbfgs> Eigenvalue, RMS, % change= -10.35889781 0.9912652328E-01 0.4395407633E-01 after 9 steps, step: 0.0029811878 xmylbfgs> Eigenvalue, RMS, % change= -10.36014285 0.6698514854E-01 0.1201760845E-01 after 10 steps, step: 0.0021280121 xmylbfgs> Eigenvalue, RMS, % change= -10.36137823 0.7426550510E-01 0.1192291213E-01 after 11 steps, step: 0.0036223524 xmylbfgs> Eigenvalue, RMS, % change= -10.36289780 0.9127839352E-01 0.1466353065E-01 after 12 steps, step: 0.0057109872 xmylbfgs> Eigenvalue, RMS, % change= -10.36342445 0.1132545813 0.5081855696E-02 after 13 steps, step: 0.0075052764 xmylbfgs> Eigenvalue, RMS, % change= -10.36424004 0.3518019436E-01 0.7869263647E-02 after 14 steps, step: 0.0018121253 xmylbfgs> Eigenvalue, RMS, % change= -10.36446673 0.3163354977E-01 0.2187199402E-02 after 15 steps, step: 0.0009263965 xmylbfgs> Eigenvalue, RMS, % change= -10.36481379 0.3379672780E-01 0.3348419961E-02 after 16 steps, step: 0.0020573694 xmylbfgs> Eigenvalue, RMS, % change= -10.36510039 0.4703121384E-01 0.2765091577E-02 after 17 steps, step: 0.0033195676 xmylbfgs> Eigenvalue, RMS, % change= -10.36526325 0.2353856049E-01 0.1571174712E-02 after 18 steps, step: 0.0026714552 xmylbfgs> Eigenvalue, RMS, % change= -10.36532035 0.1061723809E-01 0.5508678200E-03 after 19 steps, step: 0.0006100219 xmylbfgs> Eigenvalue, RMS, % change= -10.36534928 0.9028316082E-02 0.2791348310E-03 after 20 steps, step: 0.0004207883 xmylbfgs> Eigenvalue, RMS, % change= -10.36537120 0.1323902813E-01 0.2114071706E-03 after 21 steps, step: 0.0006851180 xmylbfgs> Eigenvalue, RMS, % change= -10.36538575 0.7049755143E-02 0.1403895193E-03 after 22 steps, step: 0.0005038216 xmylbfgs> Eigenvalue, RMS, % change= -10.36539058 0.3447374339E-02 0.4661368586E-04 after 23 steps, step: 0.0001358116 xmylbfgs> Eigenvalue, RMS, % change= -10.36539302 0.2697038788E-02 0.2358103552E-04 after 24 steps, step: 0.0001300483 xmylbfgs> Eigenvalue, RMS, % change= -10.36539479 0.2527452183E-02 0.1700027853E-04 after 25 steps, step: 0.0001452616 xmylbfgs> Eigenvalue, RMS, % change= -10.36539547 0.2121541768E-02 0.6580752547E-05 after 26 steps, step: 0.0001206685 xmylbfgs> Eigenvalue, RMS, % change= -10.36539575 0.7118850114E-03 0.2741980153E-05 after 27 steps, step: 0.0000293604 xmylbfgs> Smallest eigenvalue converged in 27 steps. Eigenvalue= -10.3653958 RMS force= 0.0007119 % change= 0.27420E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0015052083 beig> Overlap with previous vector= 0.9958826 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.390283E-01 -0.103654E+02 0.376520E-02 0.200000E+00 0.134867E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4222189 0.1169151236 after 0 steps mylbfgs> Energy and RMS force= -170.4319072 0.1725001178 after 1 steps, step: 0.33604E-01 mylbfgs> Energy and RMS force= -170.4358539 0.1591991810 after 2 steps, step: 0.17894E-01 mylbfgs> Energy and RMS force= -170.4395454 0.6720124104E-01 after 3 steps, step: 0.73108E-02 bfgsts> RMS grad= 0.0672065 subspace grad= 0.0672012 unscaled EF step length= 0.0037652 BFGSTS> Beginning of optimization cycle 41. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -11.42438052 0.6747145874 after 0 steps eigenvalue increased from -11.4243805172 to -10.33305193 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -11.47818855 0.4329074366 0.4687850952 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -11.53372978 0.3530987377 0.4815547310 after 2 steps, step: 0.0200544568 xmylbfgs> Eigenvalue, RMS, % change= -11.55225559 0.6184898753 0.1603653077 after 3 steps, step: 0.0214239291 xmylbfgs> Eigenvalue, RMS, % change= -11.57335737 0.2233393384 0.1823306994 after 4 steps, step: 0.0065794691 xmylbfgs> Eigenvalue, RMS, % change= -11.58026177 0.1687001053 0.5962214623E-01 after 5 steps, step: 0.0049399124 xmylbfgs> Eigenvalue, RMS, % change= -11.58656281 0.1495812025 0.5438227232E-01 after 6 steps, step: 0.0073471307 xmylbfgs> Eigenvalue, RMS, % change= -11.59208210 0.1271813961 0.4761264603E-01 after 7 steps, step: 0.0099111554 xmylbfgs> Eigenvalue, RMS, % change= -11.59137287 0.2236460534 0.6118648285E-02 after 8 steps, step: 0.0091429856 xmylbfgs> Eigenvalue, RMS, % change= -11.59438523 0.4221471220E-01 0.2598119762E-01 after 9 steps, step: 0.0039080702 xmylbfgs> Eigenvalue, RMS, % change= -11.59463426 0.3291396786E-01 0.2147812621E-02 after 10 steps, step: 0.0007450082 xmylbfgs> Eigenvalue, RMS, % change= -11.59512627 0.3054991720E-01 0.4243232895E-02 after 11 steps, step: 0.0026437555 xmylbfgs> Eigenvalue, RMS, % change= -11.59505896 0.8755932674E-01 0.5804421361E-03 after 12 steps, step: 0.0027616060 xmylbfgs> Eigenvalue, RMS, % change= -11.59541151 0.2315151177E-01 0.3040365437E-02 after 13 steps, step: 0.0007232195 xmylbfgs> Eigenvalue, RMS, % change= -11.59547875 0.1411442414E-01 0.5799309019E-03 after 14 steps, step: 0.0004734014 xmylbfgs> Eigenvalue, RMS, % change= -11.59555893 0.1345921939E-01 0.6914512943E-03 after 15 steps, step: 0.0011160628 xmylbfgs> Eigenvalue, RMS, % change= -11.59561600 0.1497343156E-01 0.4921755992E-03 after 16 steps, step: 0.0009804517 xmylbfgs> Eigenvalue, RMS, % change= -11.59563718 0.2326713854E-01 0.1826046573E-03 after 17 steps, step: 0.0016790797 xmylbfgs> Eigenvalue, RMS, % change= -11.59567489 0.7339054065E-02 0.3252558283E-03 after 18 steps, step: 0.0004155876 xmylbfgs> Eigenvalue, RMS, % change= -11.59568475 0.6591425135E-02 0.8505175315E-04 after 19 steps, step: 0.0002093087 xmylbfgs> Eigenvalue, RMS, % change= -11.59570090 0.6813708217E-02 0.1392199669E-03 after 20 steps, step: 0.0005383131 xmylbfgs> Eigenvalue, RMS, % change= -11.59568626 0.2334506402E-01 0.1262295308E-03 after 21 steps, step: 0.0007947980 xmylbfgs> Eigenvalue, RMS, % change= -11.59571070 0.3606797624E-02 0.2107906168E-03 after 22 steps, step: 0.0002849814 xmylbfgs> Eigenvalue, RMS, % change= -11.59571215 0.2605098899E-02 0.1250037222E-04 after 23 steps, step: 0.0000698945 xmylbfgs> Eigenvalue, RMS, % change= -11.59571482 0.2207531588E-02 0.2303989644E-04 after 24 steps, step: 0.0002150849 xmylbfgs> Eigenvalue, RMS, % change= -11.59571534 0.3907999000E-02 0.4411894868E-05 after 25 steps, step: 0.0001422610 xmylbfgs> Eigenvalue, RMS, % change= -11.59571616 0.9949895661E-03 0.7108052337E-05 after 26 steps, step: 0.0000490148 xmylbfgs> Smallest eigenvalue converged in 26 steps. Eigenvalue= -11.5957162 RMS force= 0.0009950 % change= 0.71081E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0013182544 beig> Overlap with previous vector= 0.9976314 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.181695E-02 -0.115957E+02 -0.156691E-03 0.200000E+00 0.357105E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4395453 0.6720627334E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4416356 0.4918746433E-01 after 1 steps, step: 0.45452E-02 mylbfgs> Energy and RMS force= -170.4443786 0.7460840708E-01 after 2 steps, step: 0.12051E-01 mylbfgs> Energy and RMS force= -170.4459592 0.1344358936 after 3 steps, step: 0.17313E-01 bfgsts> RMS grad= 0.1344359 subspace grad= 0.1344359 unscaled EF step length= 0.0001567 BFGSTS> Beginning of optimization cycle 42. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -12.00839802 0.3944246126 after 0 steps eigenvalue increased from -12.0083980164 to -10.25125849 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -12.02855060 0.3376122114 0.1675395837 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -12.03913030 0.1779890114 0.8787758631E-01 after 2 steps, step: 0.0058262500 xmylbfgs> Eigenvalue, RMS, % change= -12.04496917 0.1426645328 0.4847559706E-01 after 3 steps, step: 0.0056602273 xmylbfgs> Eigenvalue, RMS, % change= -12.05013245 0.1633264172 0.4284838118E-01 after 4 steps, step: 0.0082045038 xmylbfgs> Eigenvalue, RMS, % change= -12.05357773 0.1404246737 0.2858304557E-01 after 5 steps, step: 0.0080452622 xmylbfgs> Eigenvalue, RMS, % change= -12.05543055 0.7358955291E-01 0.1536910051E-01 after 6 steps, step: 0.0025004306 xmylbfgs> Eigenvalue, RMS, % change= -12.05651074 0.5810450577E-01 0.8959437036E-02 after 7 steps, step: 0.0028570822 xmylbfgs> Eigenvalue, RMS, % change= -12.05716870 0.5872340215E-01 0.5457023863E-02 after 8 steps, step: 0.0028870096 xmylbfgs> Eigenvalue, RMS, % change= -12.05759889 0.4377542170E-01 0.3567799839E-02 after 9 steps, step: 0.0031510523 xmylbfgs> Eigenvalue, RMS, % change= -12.05776974 0.2098575490E-01 0.1416869779E-02 after 10 steps, step: 0.0007261866 xmylbfgs> Eigenvalue, RMS, % change= -12.05783443 0.1547962177E-01 0.5364795069E-03 after 11 steps, step: 0.0005016431 xmylbfgs> Eigenvalue, RMS, % change= -12.05789317 0.1304361216E-01 0.4872134174E-03 after 12 steps, step: 0.0008139230 xmylbfgs> Eigenvalue, RMS, % change= -12.05790116 0.2368393429E-01 0.6623458133E-04 after 13 steps, step: 0.0009505221 xmylbfgs> Eigenvalue, RMS, % change= -12.05793120 0.6005699544E-02 0.2491451176E-03 after 14 steps, step: 0.0002414349 xmylbfgs> Eigenvalue, RMS, % change= -12.05793606 0.3957349772E-02 0.4030633674E-04 after 15 steps, step: 0.0001139211 xmylbfgs> Eigenvalue, RMS, % change= -12.05794115 0.3297471479E-02 0.4219199551E-04 after 16 steps, step: 0.0002213791 xmylbfgs> Eigenvalue, RMS, % change= -12.05794459 0.3350395002E-02 0.2852083799E-04 after 17 steps, step: 0.0002264008 xmylbfgs> Eigenvalue, RMS, % change= -12.05794433 0.6880713970E-02 0.2121384689E-05 after 18 steps, step: 0.0003025074 xmylbfgs> Eigenvalue, RMS, % change= -12.05794686 0.1745496020E-02 0.2097813308E-04 after 19 steps, step: 0.0001018271 xmylbfgs> Eigenvalue, RMS, % change= -12.05794726 0.1508257189E-02 0.3299930937E-05 after 20 steps, step: 0.0000318413 xmylbfgs> Eigenvalue, RMS, % change= -12.05794854 0.1867649425E-02 0.1060691975E-04 after 21 steps, step: 0.0001560656 xmylbfgs> Eigenvalue, RMS, % change= -12.05794860 0.4095629573E-02 0.4714186531E-06 after 22 steps, step: 0.0001736243 xmylbfgs> Eigenvalue, RMS, % change= -12.05794939 0.1068858163E-02 0.6599860708E-05 after 23 steps, step: 0.0000373256 xmylbfgs> Eigenvalue, RMS, % change= -12.05794950 0.6217496962E-03 0.9428372351E-06 after 24 steps, step: 0.0000244751 xmylbfgs> Smallest eigenvalue converged in 24 steps. Eigenvalue= -12.0579495 RMS force= 0.0006217 % change= 0.94284E-06 xmylbfgs> Diagonal inverse Hessian elements are now 0.0008358192 beig> Overlap with previous vector= 0.9993211 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.249726E-03 -0.120579E+02 -0.207105E-04 0.200000E+00 0.334176E-06 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4459592 0.1344359332 after 0 steps mylbfgs> Energy and RMS force= -170.4483560 0.6791901484E-01 after 1 steps, step: 0.58226E-02 mylbfgs> Energy and RMS force= -170.4508665 0.6032091504E-01 after 2 steps, step: 0.11225E-01 mylbfgs> Energy and RMS force= -170.4534477 0.8158205699E-01 after 3 steps, step: 0.14153E-01 bfgsts> RMS grad= 0.0815821 subspace grad= 0.0815821 unscaled EF step length= 0.0000207 BFGSTS> Beginning of optimization cycle 43. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -12.40396276 0.4072635077 after 0 steps eigenvalue increased from -12.4039627565 to -10.11959500 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -12.42002452 0.3363044929 0.1293214975 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -12.42760541 0.1393717035 0.6100044122E-01 after 2 steps, step: 0.0035562277 xmylbfgs> Eigenvalue, RMS, % change= -12.43055542 0.1098005245 0.2373186724E-01 after 3 steps, step: 0.0031034221 xmylbfgs> Eigenvalue, RMS, % change= -12.43360705 0.1136076320 0.2454347261E-01 after 4 steps, step: 0.0050180362 xmylbfgs> Eigenvalue, RMS, % change= -12.43538705 0.1896908023 0.1431394786E-01 after 5 steps, step: 0.0078623068 xmylbfgs> Eigenvalue, RMS, % change= -12.43746161 0.6437609669E-01 0.1667991010E-01 after 6 steps, step: 0.0022126508 xmylbfgs> Eigenvalue, RMS, % change= -12.43813304 0.4311040420E-01 0.5398193293E-02 after 7 steps, step: 0.0017866777 xmylbfgs> Eigenvalue, RMS, % change= -12.43856477 0.3701703538E-01 0.3470864801E-02 after 8 steps, step: 0.0019796029 xmylbfgs> Eigenvalue, RMS, % change= -12.43895326 0.4852163105E-01 0.3123223779E-02 after 9 steps, step: 0.0029331289 xmylbfgs> Eigenvalue, RMS, % change= -12.43904799 0.4671425058E-01 0.7615498999E-03 after 10 steps, step: 0.0025130212 xmylbfgs> Eigenvalue, RMS, % change= -12.43918857 0.1412220467E-01 0.1130087980E-02 after 11 steps, step: 0.0009578658 xmylbfgs> Eigenvalue, RMS, % change= -12.43922139 0.1112240729E-01 0.2638997519E-03 after 12 steps, step: 0.0003168164 xmylbfgs> Eigenvalue, RMS, % change= -12.43927161 0.1088864172E-01 0.4037307177E-03 after 13 steps, step: 0.0008588798 xmylbfgs> Eigenvalue, RMS, % change= -12.43924763 0.3167038788E-01 0.1928406241E-03 after 14 steps, step: 0.0009073265 xmylbfgs> Eigenvalue, RMS, % change= -12.43929435 0.5397193877E-02 0.3756265346E-03 after 15 steps, step: 0.0003340270 xmylbfgs> Eigenvalue, RMS, % change= -12.43929754 0.3687138372E-02 0.2559012233E-04 after 16 steps, step: 0.0000922233 xmylbfgs> Eigenvalue, RMS, % change= -12.43930268 0.3150573116E-02 0.4135544845E-04 after 17 steps, step: 0.0002455591 xmylbfgs> Eigenvalue, RMS, % change= -12.43930620 0.2763749685E-02 0.2833190141E-04 after 18 steps, step: 0.0002062380 xmylbfgs> Eigenvalue, RMS, % change= -12.43930745 0.8591383915E-02 0.1005325433E-04 after 19 steps, step: 0.0004624812 xmylbfgs> Eigenvalue, RMS, % change= -12.43931118 0.2025926640E-02 0.2993127097E-04 after 20 steps, step: 0.0001228305 xmylbfgs> Eigenvalue, RMS, % change= -12.43931169 0.1229269301E-02 0.4112693552E-05 after 21 steps, step: 0.0000583217 xmylbfgs> Eigenvalue, RMS, % change= -12.43931220 0.1136322751E-02 0.4112693383E-05 after 22 steps, step: 0.0000921447 xmylbfgs> Eigenvalue, RMS, % change= -12.43931220 0.2309943292E-02 0.000000000 after 23 steps, step: 0.0001091351 xmylbfgs> Eigenvalue, RMS, % change= -12.43931246 0.5117017370E-03 0.2056346649E-05 after 24 steps, step: 0.0000365749 xmylbfgs> Smallest eigenvalue converged in 24 steps. Eigenvalue= -12.4393125 RMS force= 0.0005117 % change= 0.20563E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012335485 beig> Overlap with previous vector= 0.9996027 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.350052E-02 -0.124393E+02 -0.281408E-03 0.200000E+00 0.481075E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4534472 0.8158142206E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4588369 0.1106951786 after 1 steps, step: 0.31274E-01 energy increase: -170.458836944272 to -170.452681070835 decreasing step to 0.73124521E-02 mylbfgs> Energy and RMS force= -170.4603104 0.1045179506 after 2 steps, step: 0.73125E-02 mylbfgs> Energy and RMS force= -170.4672719 0.9607412121E-01 after 3 steps, step: 0.49934E-01 bfgsts> RMS grad= 0.0961277 subspace grad= 0.0960741 unscaled EF step length= 0.0002814 BFGSTS> Beginning of optimization cycle 44. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -12.25985355 1.197586507 after 0 steps eigenvalue increased from -12.2598535484 to -10.84084897 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -12.36059205 0.7737005505 0.8149973993 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -12.48018177 0.4748284782 0.9582369582 after 2 steps, step: 0.0238784663 xmylbfgs> Eigenvalue, RMS, % change= -12.52805012 0.4613745587 0.3820894245 after 3 steps, step: 0.0181430989 xmylbfgs> Eigenvalue, RMS, % change= -12.56176688 0.4483185958 0.2684077764 after 4 steps, step: 0.0242517510 xmylbfgs> Eigenvalue, RMS, % change= -12.58312250 0.2490585396 0.1697163619 after 5 steps, step: 0.0093180098 xmylbfgs> Eigenvalue, RMS, % change= -12.59741657 0.1886920532 0.1134682925 after 6 steps, step: 0.0111804932 xmylbfgs> Eigenvalue, RMS, % change= -12.60635685 0.1923246326 0.7091879266E-01 after 7 steps, step: 0.0114569438 xmylbfgs> Eigenvalue, RMS, % change= -12.61049772 0.2598127266 0.3283670975E-01 after 8 steps, step: 0.0143250169 xmylbfgs> Eigenvalue, RMS, % change= -12.61492079 0.1040322808 0.3506222322E-01 after 9 steps, step: 0.0029329003 xmylbfgs> Eigenvalue, RMS, % change= -12.61673859 0.8301248005E-01 0.1440780975E-01 after 10 steps, step: 0.0027660045 xmylbfgs> Eigenvalue, RMS, % change= -12.61877446 0.7805687370E-01 0.1613370200E-01 after 11 steps, step: 0.0056226436 xmylbfgs> Eigenvalue, RMS, % change= -12.61795569 0.2166407058 0.6488948173E-02 after 12 steps, step: 0.0071462961 xmylbfgs> Eigenvalue, RMS, % change= -12.62009803 0.3785249831E-01 0.1697564620E-01 after 13 steps, step: 0.0021006422 xmylbfgs> Eigenvalue, RMS, % change= -12.62025273 0.2512399170E-01 0.1225802428E-02 after 14 steps, step: 0.0005678908 xmylbfgs> Eigenvalue, RMS, % change= -12.62047525 0.2082896924E-01 0.1763115563E-02 after 15 steps, step: 0.0015761819 xmylbfgs> Eigenvalue, RMS, % change= -12.62058805 0.1723037074E-01 0.8938233644E-03 after 16 steps, step: 0.0012257726 xmylbfgs> Eigenvalue, RMS, % change= -12.62058228 0.3130988065E-01 0.4571585435E-04 after 17 steps, step: 0.0013925485 xmylbfgs> Eigenvalue, RMS, % change= -12.62064180 0.6378594299E-02 0.4715691999E-03 after 18 steps, step: 0.0005175285 xmylbfgs> Eigenvalue, RMS, % change= -12.62064768 0.5180918452E-02 0.4661641780E-04 after 19 steps, step: 0.0001167889 xmylbfgs> Eigenvalue, RMS, % change= -12.62066098 0.5371190904E-02 0.1053935292E-03 after 20 steps, step: 0.0004690311 xmylbfgs> Eigenvalue, RMS, % change= -12.62065311 0.1689485072E-01 0.6238039699E-04 after 21 steps, step: 0.0004607631 xmylbfgs> Eigenvalue, RMS, % change= -12.62066598 0.2919304459E-02 0.1020154910E-03 after 22 steps, step: 0.0001961817 xmylbfgs> Eigenvalue, RMS, % change= -12.62066689 0.1998888989E-02 0.7206391781E-05 after 23 steps, step: 0.0000482907 xmylbfgs> Eigenvalue, RMS, % change= -12.62066837 0.1413346855E-02 0.1171038527E-04 after 24 steps, step: 0.0001506537 xmylbfgs> Eigenvalue, RMS, % change= -12.62066880 0.1839350926E-02 0.3377995638E-05 after 25 steps, step: 0.0000813372 xmylbfgs> Eigenvalue, RMS, % change= -12.62066905 0.6351051311E-03 0.2026797342E-05 after 26 steps, step: 0.0000579613 xmylbfgs> Smallest eigenvalue converged in 26 steps. Eigenvalue= -12.6206691 RMS force= 0.0006351 % change= 0.20268E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0016246498 beig> Overlap with previous vector= 0.9950913 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.606202E-01 -0.126207E+02 -0.480313E-02 0.200000E+00 0.107123E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4671262 0.9595576675E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4736935 0.1034974872 after 1 steps, step: 0.28034E-01 mylbfgs> Energy and RMS force= -170.4790112 0.1975810208 after 2 steps, step: 0.55199E-01 mylbfgs> Energy and RMS force= -170.4860622 0.8471921520E-01 after 3 steps, step: 0.25785E-01 bfgsts> RMS grad= 0.0847972 subspace grad= 0.0847192 unscaled EF step length= 0.0048031 BFGSTS> Beginning of optimization cycle 45. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -11.97404526 0.8832283216 after 0 steps eigenvalue increased from -11.9740452647 to -10.05267143 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -12.03950555 0.5113377749 0.5437123978 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -12.08989158 0.3939066525 0.4167616769 after 2 steps, step: 0.0140362541 xmylbfgs> Eigenvalue, RMS, % change= -12.12775999 0.4159700880 0.3122456543 after 3 steps, step: 0.0187686370 xmylbfgs> Eigenvalue, RMS, % change= -12.14785561 0.4632080167 0.1654252992 after 4 steps, step: 0.0218972546 xmylbfgs> Eigenvalue, RMS, % change= -12.16308647 0.1947987940 0.1252219415 after 5 steps, step: 0.0052534615 xmylbfgs> Eigenvalue, RMS, % change= -12.17008369 0.1444411593 0.5749529820E-01 after 6 steps, step: 0.0061573389 xmylbfgs> Eigenvalue, RMS, % change= -12.17533054 0.1331007123 0.4309407860E-01 after 7 steps, step: 0.0072933522 xmylbfgs> Eigenvalue, RMS, % change= -12.17587797 0.3598948796 0.4496025229E-02 after 8 steps, step: 0.0140806845 xmylbfgs> Eigenvalue, RMS, % change= -12.18192361 0.8504970281E-01 0.4962794753E-01 after 9 steps, step: 0.0028332562 xmylbfgs> Eigenvalue, RMS, % change= -12.18289447 0.6116140378E-01 0.7969018981E-02 after 10 steps, step: 0.0015386414 xmylbfgs> Eigenvalue, RMS, % change= -12.18426240 0.5463083386E-01 0.1122707990E-01 after 11 steps, step: 0.0042848772 xmylbfgs> Eigenvalue, RMS, % change= -12.18491295 0.8518343783E-01 0.5338934385E-02 after 12 steps, step: 0.0043663000 xmylbfgs> Eigenvalue, RMS, % change= -12.18535979 0.3011894724E-01 0.3667073630E-02 after 13 steps, step: 0.0025576998 xmylbfgs> Eigenvalue, RMS, % change= -12.18546223 0.1825102616E-01 0.8406069371E-03 after 14 steps, step: 0.0006624630 xmylbfgs> Eigenvalue, RMS, % change= -12.18556318 0.1365913445E-01 0.8284714495E-03 after 15 steps, step: 0.0008459389 xmylbfgs> Eigenvalue, RMS, % change= -12.18561133 0.2602295629E-01 0.3951084151E-03 after 16 steps, step: 0.0013219657 xmylbfgs> Eigenvalue, RMS, % change= -12.18565532 0.8045607485E-02 0.3610540840E-03 after 17 steps, step: 0.0005383851 xmylbfgs> Eigenvalue, RMS, % change= -12.18566490 0.5561150870E-02 0.7860150559E-04 after 18 steps, step: 0.0001798428 xmylbfgs> Eigenvalue, RMS, % change= -12.18567490 0.4248340281E-02 0.8210002152E-04 after 19 steps, step: 0.0003384050 xmylbfgs> Eigenvalue, RMS, % change= -12.18567414 0.9658832454E-02 0.6297445229E-05 after 20 steps, step: 0.0003270880 xmylbfgs> Eigenvalue, RMS, % change= -12.18567905 0.2043077413E-02 0.4035028093E-04 after 21 steps, step: 0.0000988439 xmylbfgs> Eigenvalue, RMS, % change= -12.18567959 0.1292500937E-02 0.4431533547E-05 after 22 steps, step: 0.0000340059 xmylbfgs> Eigenvalue, RMS, % change= -12.18568016 0.1010735042E-02 0.4664771937E-05 after 23 steps, step: 0.0000777956 xmylbfgs> Eigenvalue, RMS, % change= -12.18568025 0.2403772177E-02 0.6997157857E-06 after 24 steps, step: 0.0000798799 xmylbfgs> Eigenvalue, RMS, % change= -12.18568050 0.4885152904E-03 0.2099147313E-05 after 25 steps, step: 0.0000218268 xmylbfgs> Smallest eigenvalue converged in 25 steps. Eigenvalue= -12.1856805 RMS force= 0.0004885 % change= 0.20991E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0013828290 beig> Overlap with previous vector= 0.9969007 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.451956E-01 -0.121857E+02 -0.370886E-02 0.200000E+00 0.953354E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4859783 0.8468484181E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4881301 0.6228706807E-01 after 1 steps, step: 0.74657E-02 mylbfgs> Energy and RMS force= -170.4911829 0.5823592617E-01 after 2 steps, step: 0.15480E-01 mylbfgs> Energy and RMS force= -170.4921027 0.1134360765 after 3 steps, step: 0.19576E-01 bfgsts> RMS grad= 0.1134405 subspace grad= 0.1134361 unscaled EF step length= 0.0037089 BFGSTS> Beginning of optimization cycle 46. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -12.03413598 0.4977308480 after 0 steps eigenvalue increased from -12.0341359775 to -9.692532984 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -12.05831219 0.3909576891 0.2004942001 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -12.07111964 0.2239051595 0.1060999139 after 2 steps, step: 0.0049041130 xmylbfgs> Eigenvalue, RMS, % change= -12.08300603 0.1729480666 0.9837274916E-01 after 3 steps, step: 0.0091907837 xmylbfgs> Eigenvalue, RMS, % change= -12.09016114 0.1842224256 0.5918125016E-01 after 4 steps, step: 0.0084023543 xmylbfgs> Eigenvalue, RMS, % change= -12.09467538 0.2118511952 0.3732426367E-01 after 5 steps, step: 0.0123482348 xmylbfgs> Eigenvalue, RMS, % change= -12.09805316 0.9016556254E-01 0.2792001334E-01 after 6 steps, step: 0.0027097836 xmylbfgs> Eigenvalue, RMS, % change= -12.09950290 0.7976469469E-01 0.1198176956E-01 after 7 steps, step: 0.0024237562 xmylbfgs> Eigenvalue, RMS, % change= -12.10131413 0.8457481403E-01 0.1496721974E-01 after 8 steps, step: 0.0051059060 xmylbfgs> Eigenvalue, RMS, % change= -12.10093211 0.2058245346 0.3156915459E-02 after 9 steps, step: 0.0082541777 xmylbfgs> Eigenvalue, RMS, % change= -12.10289216 0.4207472061E-01 0.1619485923E-01 after 10 steps, step: 0.0021407888 xmylbfgs> Eigenvalue, RMS, % change= -12.10309722 0.2804918037E-01 0.1694298821E-02 after 11 steps, step: 0.0006775523 xmylbfgs> Eigenvalue, RMS, % change= -12.10336558 0.2586114025E-01 0.2217216184E-02 after 12 steps, step: 0.0017457308 xmylbfgs> Eigenvalue, RMS, % change= -12.10352420 0.2662144434E-01 0.1310540283E-02 after 13 steps, step: 0.0016370325 xmylbfgs> Eigenvalue, RMS, % change= -12.10355140 0.2833200009E-01 0.2247239263E-03 after 14 steps, step: 0.0015958525 xmylbfgs> Eigenvalue, RMS, % change= -12.10360409 0.6722216620E-02 0.4353566829E-03 after 15 steps, step: 0.0006153814 xmylbfgs> Eigenvalue, RMS, % change= -12.10361106 0.5457657402E-02 0.5753092014E-04 after 16 steps, step: 0.0001420073 xmylbfgs> Eigenvalue, RMS, % change= -12.10362336 0.5226422109E-02 0.1016769922E-03 after 17 steps, step: 0.0003982527 xmylbfgs> Eigenvalue, RMS, % change= -12.10361830 0.1525438407E-01 0.4179794960E-04 after 18 steps, step: 0.0004292274 xmylbfgs> Eigenvalue, RMS, % change= -12.10362910 0.2909578366E-02 0.8923149818E-04 after 19 steps, step: 0.0001612576 xmylbfgs> Eigenvalue, RMS, % change= -12.10363010 0.1920138996E-02 0.8218689947E-05 after 20 steps, step: 0.0000539671 xmylbfgs> Eigenvalue, RMS, % change= -12.10363138 0.1394428058E-02 0.1056688596E-04 after 21 steps, step: 0.0001367626 xmylbfgs> Eigenvalue, RMS, % change= -12.10363155 0.2871291769E-02 0.1408918108E-05 after 22 steps, step: 0.0000845423 xmylbfgs> Eigenvalue, RMS, % change= -12.10363192 0.7096706649E-03 0.3052655807E-05 after 23 steps, step: 0.0000249450 xmylbfgs> Smallest eigenvalue converged in 23 steps. Eigenvalue= -12.1036319 RMS force= 0.0007097 % change= 0.30527E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0011519222 beig> Overlap with previous vector= 0.9988917 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.157192E-01 -0.121036E+02 -0.129871E-02 0.200000E+00 0.306105E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4920925 0.1134288504 after 0 steps mylbfgs> Energy and RMS force= -170.4938105 0.3887583956E-01 after 1 steps, step: 0.29505E-02 mylbfgs> Energy and RMS force= -170.4945419 0.3478211345E-01 after 2 steps, step: 0.35138E-02 mylbfgs> Energy and RMS force= -170.4955551 0.4533867082E-01 after 3 steps, step: 0.92898E-02 bfgsts> RMS grad= 0.0453388 subspace grad= 0.0453387 unscaled EF step length= 0.0012987 BFGSTS> Beginning of optimization cycle 47. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -11.82055644 0.1995984797 after 0 steps eigenvalue increased from -11.8205564377 to -9.268820833 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -11.81396470 0.4777718841 0.5579611541E-01 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -11.82654839 0.8517328101E-01 0.1064019950 after 2 steps, step: 0.0052938702 xmylbfgs> Eigenvalue, RMS, % change= -11.82741403 0.6394404526E-01 0.7318928737E-02 after 3 steps, step: 0.0011485939 xmylbfgs> Eigenvalue, RMS, % change= -11.82956544 0.6839755303E-01 0.1818671809E-01 after 4 steps, step: 0.0055425498 xmylbfgs> Eigenvalue, RMS, % change= -11.82994538 0.1241243904 0.3211692020E-02 after 5 steps, step: 0.0042718518 xmylbfgs> Eigenvalue, RMS, % change= -11.83071222 0.4130325656E-01 0.6481825672E-02 after 6 steps, step: 0.0010610072 xmylbfgs> Eigenvalue, RMS, % change= -11.83092917 0.2315611595E-01 0.1833692899E-02 after 7 steps, step: 0.0009542684 xmylbfgs> Eigenvalue, RMS, % change= -11.83105994 0.2261327132E-01 0.1105296447E-02 after 8 steps, step: 0.0010692627 xmylbfgs> Eigenvalue, RMS, % change= -11.83120438 0.2008179211E-01 0.1220831986E-02 after 9 steps, step: 0.0014852296 xmylbfgs> Eigenvalue, RMS, % change= -11.83112030 0.5631551970E-01 0.7105955678E-03 after 10 steps, step: 0.0017804492 xmylbfgs> Eigenvalue, RMS, % change= -11.83126946 0.8836644258E-02 0.1260702679E-02 after 11 steps, step: 0.0008191335 xmylbfgs> Eigenvalue, RMS, % change= -11.83127847 0.7263596425E-02 0.7615138053E-04 after 12 steps, step: 0.0001301276 xmylbfgs> Eigenvalue, RMS, % change= -11.83130453 0.6338274780E-02 0.2202860004E-03 after 13 steps, step: 0.0006270839 xmylbfgs> Eigenvalue, RMS, % change= -11.83131428 0.9130337555E-02 0.8239698568E-04 after 14 steps, step: 0.0005133545 xmylbfgs> Eigenvalue, RMS, % change= -11.83131985 0.4379494325E-02 0.4708396965E-04 after 15 steps, step: 0.0004094715 xmylbfgs> Eigenvalue, RMS, % change= -11.83132170 0.1956326305E-02 0.1561457933E-04 after 16 steps, step: 0.0001165718 xmylbfgs> Eigenvalue, RMS, % change= -11.83132264 0.1579272683E-02 0.7927401187E-05 after 17 steps, step: 0.0000662241 xmylbfgs> Eigenvalue, RMS, % change= -11.83132363 0.1716932608E-02 0.8407849036E-05 after 18 steps, step: 0.0001270647 xmylbfgs> Eigenvalue, RMS, % change= -11.83132335 0.3965764586E-02 0.2402242640E-05 after 19 steps, step: 0.0001547305 xmylbfgs> Eigenvalue, RMS, % change= -11.83132417 0.7596428875E-03 0.6966503169E-05 after 20 steps, step: 0.0000552637 xmylbfgs> Smallest eigenvalue converged in 20 steps. Eigenvalue= -11.8313242 RMS force= 0.0007596 % change= 0.69665E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0012805054 beig> Overlap with previous vector= 0.9998494 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.587508E-03 -0.118313E+02 -0.496570E-04 0.200000E+00 0.732767E-05 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4955551 0.4533873999E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4959114 0.9499167717E-01 after 1 steps, step: 0.11485E-01 mylbfgs> Energy and RMS force= -170.4969807 0.3029488062E-01 after 2 steps, step: 0.44547E-02 mylbfgs> Energy and RMS force= -170.4973065 0.2321140930E-01 after 3 steps, step: 0.32931E-02 bfgsts> RMS grad= 0.0232115 subspace grad= 0.0232114 unscaled EF step length= 0.0000497 BFGSTS> Beginning of optimization cycle 48. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -11.56567822 0.1964359199 after 0 steps eigenvalue increased from -11.5656782214 to -8.985459175 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -11.55849500 0.5063592732 0.6214665122E-01 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -11.57172113 0.9589973629E-01 0.1142969797 after 2 steps, step: 0.0052936164 xmylbfgs> Eigenvalue, RMS, % change= -11.57278570 0.6980679526E-01 0.9198853037E-02 after 3 steps, step: 0.0012835857 xmylbfgs> Eigenvalue, RMS, % change= -11.57526734 0.6966780216E-01 0.2143917274E-01 after 4 steps, step: 0.0057876088 xmylbfgs> Eigenvalue, RMS, % change= -11.57610509 0.1005700016 0.7236961830E-02 after 5 steps, step: 0.0042674910 xmylbfgs> Eigenvalue, RMS, % change= -11.57686194 0.3532261141E-01 0.6537537586E-02 after 6 steps, step: 0.0025607039 xmylbfgs> Eigenvalue, RMS, % change= -11.57705779 0.2314742453E-01 0.1691742438E-02 after 7 steps, step: 0.0009087854 xmylbfgs> Eigenvalue, RMS, % change= -11.57719632 0.2182465923E-01 0.1196554053E-02 after 8 steps, step: 0.0010888739 xmylbfgs> Eigenvalue, RMS, % change= -11.57726004 0.3600165565E-01 0.5504020150E-03 after 9 steps, step: 0.0015431229 xmylbfgs> Eigenvalue, RMS, % change= -11.57733894 0.1176705156E-01 0.6814922306E-03 after 10 steps, step: 0.0004334161 xmylbfgs> Eigenvalue, RMS, % change= -11.57736264 0.9519173670E-02 0.2047418432E-03 after 11 steps, step: 0.0002893954 xmylbfgs> Eigenvalue, RMS, % change= -11.57739044 0.9526182478E-02 0.2400923764E-03 after 12 steps, step: 0.0005617705 xmylbfgs> Eigenvalue, RMS, % change= -11.57740962 0.1087659658E-01 0.1657076539E-03 after 13 steps, step: 0.0007330019 xmylbfgs> Eigenvalue, RMS, % change= -11.57741460 0.7798310157E-02 0.4296122514E-04 after 14 steps, step: 0.0004491665 xmylbfgs> Eigenvalue, RMS, % change= -11.57741892 0.2331443629E-02 0.3731487877E-04 after 15 steps, step: 0.0001987566 xmylbfgs> Eigenvalue, RMS, % change= -11.57741980 0.1941125366E-02 0.7610270749E-05 after 16 steps, step: 0.0000494126 xmylbfgs> Eigenvalue, RMS, % change= -11.57742150 0.2755229628E-02 0.1472955412E-04 after 17 steps, step: 0.0001778489 xmylbfgs> Eigenvalue, RMS, % change= -11.57742201 0.3351668107E-02 0.4418866040E-05 after 18 steps, step: 0.0001422908 xmylbfgs> Eigenvalue, RMS, % change= -11.57742258 0.1239550516E-02 0.4909850915E-05 after 19 steps, step: 0.0000329493 xmylbfgs> Eigenvalue, RMS, % change= -11.57742284 0.8172449033E-03 0.2209432863E-05 after 20 steps, step: 0.0000370677 xmylbfgs> Smallest eigenvalue converged in 20 steps. Eigenvalue= -11.5774228 RMS force= 0.0008172 % change= 0.22094E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0009063823 beig> Overlap with previous vector= 0.9998226 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.442437E-03 -0.115774E+02 0.382155E-04 0.200000E+00 0.124631E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4973065 0.2321143348E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4977332 0.2645345974E-01 after 1 steps, step: 0.47877E-02 mylbfgs> Energy and RMS force= -170.4981546 0.4301101326E-01 after 2 steps, step: 0.69825E-02 mylbfgs> Energy and RMS force= -170.4985492 0.2275608212E-01 after 3 steps, step: 0.54534E-02 bfgsts> RMS grad= 0.0227561 subspace grad= 0.0227561 unscaled EF step length= 0.0000382 BFGSTS> Beginning of optimization cycle 49. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -11.19005447 0.1761683963 after 0 steps eigenvalue increased from -11.1900544653 to -8.945753734 decreasing step to 0.01000000 xmylbfgs> Eigenvalue, RMS, % change= -11.18431629 0.4738048673 0.5130552868E-01 after 1 steps, step: 0.0100000000 xmylbfgs> Eigenvalue, RMS, % change= -11.19593068 0.9659171416E-01 0.1037375970 after 2 steps, step: 0.0049846447 xmylbfgs> Eigenvalue, RMS, % change= -11.19704513 0.6950371513E-01 0.9953015603E-02 after 3 steps, step: 0.0013568565 xmylbfgs> Eigenvalue, RMS, % change= -11.19961803 0.7400944248E-01 0.2297313767E-01 after 4 steps, step: 0.0060704710 xmylbfgs> Eigenvalue, RMS, % change= -11.20062186 0.9895848967E-01 0.8962237707E-02 after 5 steps, step: 0.0045819396 xmylbfgs> Eigenvalue, RMS, % change= -11.20142917 0.3664984296E-01 0.7207282605E-02 after 6 steps, step: 0.0031826071 xmylbfgs> Eigenvalue, RMS, % change= -11.20162904 0.2270822267E-01 0.1784217814E-02 after 7 steps, step: 0.0008459831 xmylbfgs> Eigenvalue, RMS, % change= -11.20176501 0.2301051590E-01 0.1213821731E-02 after 8 steps, step: 0.0010737012 xmylbfgs> Eigenvalue, RMS, % change= -11.20185055 0.2877785745E-01 0.7637072550E-03 after 9 steps, step: 0.0013934370 xmylbfgs> Eigenvalue, RMS, % change= -11.20191675 0.1261429923E-01 0.5909181683E-03 after 10 steps, step: 0.0005631238 xmylbfgs> Eigenvalue, RMS, % change= -11.20194639 0.9500402319E-02 0.2646311801E-03 after 11 steps, step: 0.0004435597 xmylbfgs> Eigenvalue, RMS, % change= -11.20196521 0.9080019973E-02 0.1679631323E-03 after 12 steps, step: 0.0004494406 xmylbfgs> Eigenvalue, RMS, % change= -11.20196870 0.1626151906E-01 0.3120764173E-04 after 13 steps, step: 0.0006776769 xmylbfgs> Eigenvalue, RMS, % change= -11.20198178 0.3526435065E-02 0.1167113694E-03 after 14 steps, step: 0.0001732900 xmylbfgs> Eigenvalue, RMS, % change= -11.20198328 0.2763469958E-02 0.1344717771E-04 after 15 steps, step: 0.0000587547 xmylbfgs> Eigenvalue, RMS, % change= -11.20198598 0.2586655002E-02 0.2410342594E-04 after 16 steps, step: 0.0001600111 xmylbfgs> Eigenvalue, RMS, % change= -11.20198783 0.3409507361E-02 0.1649181503E-04 after 17 steps, step: 0.0001994423 xmylbfgs> Eigenvalue, RMS, % change= -11.20198880 0.1819713062E-02 0.8626487118E-05 after 18 steps, step: 0.0001589438 xmylbfgs> Eigenvalue, RMS, % change= -11.20198917 0.1024316854E-02 0.3298362613E-05 after 19 steps, step: 0.0000323538 xmylbfgs> Eigenvalue, RMS, % change= -11.20198948 0.9115700220E-03 0.2790922133E-05 after 20 steps, step: 0.0000459613 xmylbfgs> Smallest eigenvalue converged in 20 steps. Eigenvalue= -11.2019895 RMS force= 0.0009116 % change= 0.27909E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0014244673 beig> Overlap with previous vector= 0.9997953 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.102037E-02 -0.112020E+02 0.910883E-04 0.200000E+00 0.246036E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4985491 0.2275588737E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4987692 0.1642056721E-01 after 1 steps, step: 0.24460E-02 mylbfgs> Energy and RMS force= -170.4989413 0.2266839413E-01 after 2 steps, step: 0.35231E-02 mylbfgs> Energy and RMS force= -170.4990214 0.1657739100E-01 after 3 steps, step: 0.19794E-02 bfgsts> RMS grad= 0.0165774 subspace grad= 0.0165774 unscaled EF step length= 0.0000911 BFGSTS> Beginning of optimization cycle 50. --------------------------------------- xmylbfgs> Eigenvalue and RMS= -11.09965453 0.6257448810E-01 after 0 steps eigenvalue increased from -11.0996545288 to -10.69949965 decreasing step to 0.00446375 xmylbfgs> Eigenvalue, RMS, % change= -11.09832908 0.1913029996 0.1194275651E-01 after 1 steps, step: 0.0044637459 xmylbfgs> Eigenvalue, RMS, % change= -11.10048566 0.3444135020E-01 0.1942782085E-01 after 2 steps, step: 0.0024093189 xmylbfgs> Eigenvalue, RMS, % change= -11.10063644 0.2536598257E-01 0.1358274990E-02 after 3 steps, step: 0.0005022997 xmylbfgs> Eigenvalue, RMS, % change= -11.10103392 0.3066764003E-01 0.3580545824E-02 after 4 steps, step: 0.0027550901 xmylbfgs> Eigenvalue, RMS, % change= -11.10111853 0.5061573675E-01 0.7621883213E-03 after 5 steps, step: 0.0019617336 xmylbfgs> Eigenvalue, RMS, % change= -11.10125072 0.1806080717E-01 0.1190761058E-02 after 6 steps, step: 0.0004346691 xmylbfgs> Eigenvalue, RMS, % change= -11.10129335 0.9225645898E-02 0.3840324077E-03 after 7 steps, step: 0.0004692948 xmylbfgs> Eigenvalue, RMS, % change= -11.10131362 0.8240550811E-02 0.1825430712E-03 after 8 steps, step: 0.0004472577 xmylbfgs> Eigenvalue, RMS, % change= -11.10132931 0.1215257908E-01 0.1413234683E-03 after 9 steps, step: 0.0005827907 xmylbfgs> Eigenvalue, RMS, % change= -11.10133772 0.5956048020E-02 0.7578209225E-04 after 10 steps, step: 0.0003711244 xmylbfgs> Eigenvalue, RMS, % change= -11.10134068 0.2811625193E-02 0.2662613343E-04 after 11 steps, step: 0.0001317745 xmylbfgs> Eigenvalue, RMS, % change= -11.10134238 0.1925139092E-02 0.1536122847E-04 after 12 steps, step: 0.0000921867 xmylbfgs> Eigenvalue, RMS, % change= -11.10134357 0.1831352459E-02 0.1075285877E-04 after 13 steps, step: 0.0001325161 xmylbfgs> Eigenvalue, RMS, % change= -11.10134318 0.4068163871E-02 0.3584286385E-05 after 14 steps, step: 0.0001228419 xmylbfgs> Eigenvalue, RMS, % change= -11.10134400 0.7122596250E-03 0.7424592675E-05 after 15 steps, step: 0.0000538773 xmylbfgs> Smallest eigenvalue converged in 15 steps. Eigenvalue= -11.1013440 RMS force= 0.0007123 % change= 0.74246E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0010720675 beig> Overlap with previous vector= 0.9999688 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.280811E-03 -0.111013E+02 0.252952E-04 0.200000E+00 0.994026E-05 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4990214 0.1657738886E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4990612 0.7661482257E-02 after 1 steps, step: 0.56095E-03 mylbfgs> Energy and RMS force= -170.4990858 0.5773461254E-02 after 2 steps, step: 0.79793E-03 mylbfgs> Energy and RMS force= -170.4991006 0.5541635562E-02 after 3 steps, step: 0.61019E-03 mylbfgs> Energy and RMS force= -170.4991207 0.6769047503E-02 after 4 steps, step: 0.11564E-02 mylbfgs> Energy and RMS force= -170.4991238 0.7997677704E-02 after 5 steps, step: 0.12034E-02 mylbfgs> Energy and RMS force= -170.4991331 0.2178521806E-02 after 6 steps, step: 0.48025E-03 mylbfgs> Energy and RMS force= -170.4991350 0.1658344597E-02 after 7 steps, step: 0.12226E-03 mylbfgs> Energy and RMS force= -170.4991373 0.2291328200E-02 after 8 steps, step: 0.36891E-03 mylbfgs> Energy and RMS force= -170.4991374 0.3413537650E-02 after 9 steps, step: 0.34043E-03 mylbfgs> Energy and RMS force= -170.4991386 0.8839774643E-03 after 10 steps, step: 0.96773E-04 mylbfgs> Final energy is -170.49913862410293 bfgsts> RMS grad= 0.0008840 subspace grad= 0.0008840 unscaled EF step length= 0.0000253 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.94433 0.96432 1.01030 59.58612 62.42694 63.74836 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> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.111013E+02 0.200000E-01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- Updating structure with eigenvector-following steps. Beginning of optimization cycle 1. ------------------------------------- potential> Energy for last cycle= -170.5013642878 potential> RMS force: 0.0211744478 |gradient|=.2260812363 Eigenvalues of the Hessian matrix: 645.16889 602.24221 578.12884 537.33694 527.03188 508.11620 491.69511 479.89528 455.94908 439.05992 438.62355 422.55984 402.18980 395.25198 390.11929 383.77796 373.69158 365.67034 350.60566 348.44873 340.24957 337.89976 333.35808 332.32679 319.75256 314.25826 309.14546 298.43490 292.29330 283.53366 260.54872 256.87393 255.73147 249.21244 241.49427 233.64792 232.11355 229.37650 217.88489 214.05740 212.26447 208.31980 202.45380 194.79224 188.33453 183.66056 177.25849 176.18986 171.09805 167.35299 165.05821 159.26657 156.99926 151.65092 145.36545 144.05527 137.92532 134.76689 129.31666 127.88360 125.75608 118.15841 116.22844 114.41407 112.57607 110.61781 109.03406 108.04923 106.17260 103.27619 102.00689 98.95859 94.46411 92.29467 89.30921 85.77068 81.33874 78.30848 75.09359 74.29786 71.16488 69.27963 68.49762 66.88963 65.99164 64.05267 59.94688 57.74644 56.40242 53.43804 46.55507 45.56872 43.10593 41.67474 38.38390 34.03418 31.26253 28.77454 24.48860 21.95967 21.24037 18.40676 17.80349 13.50346 11.46543 7.89506 2.45391 -11.18616 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4728479678 Log product of positive Hessian eigenvalues = 522.0802319406 Largest modulus ratio of non-zero e/values= 262.9148607 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.235070E-12 0.101558E+07 0.000000E+00 0.100000E+00 0.000000E+00 2 -0.643210E-13 0.100645E+07 0.000000E+00 0.100000E+00 0.000000E+00 3 0.435049E-17 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 4 -0.572918E-17 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 5 0.184401E-17 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 6 0.573367E-13 0.977969E+06 0.000000E+00 0.100000E+00 0.000000E+00 7 0.425556E-04 0.645169E+03 -0.659603E-07 0.100000E+00 0.000000E+00 8 0.545518E-02 0.602242E+03 -0.905812E-05 0.100000E+00 0.000000E+00 9 -0.247124E-02 0.578129E+03 0.427455E-05 0.100000E+00 0.000000E+00 10 0.360501E-02 0.537337E+03 -0.670903E-05 0.100000E+00 0.000000E+00 11 -0.145951E-01 0.527032E+03 0.276931E-04 0.100000E+00 0.000000E+00 12 -0.310592E-02 0.508116E+03 0.611262E-05 0.100000E+00 0.000000E+00 13 0.822414E-02 0.491695E+03 -0.167261E-04 0.100000E+00 0.000000E+00 14 0.117023E-01 0.479895E+03 -0.243852E-04 0.100000E+00 0.000000E+00 15 0.212706E-03 0.455949E+03 -0.466513E-06 0.100000E+00 0.000000E+00 16 0.209970E-02 0.439060E+03 -0.478227E-05 0.100000E+00 0.000000E+00 17 -0.282852E-02 0.438624E+03 0.644864E-05 0.100000E+00 0.000000E+00 18 -0.417892E-02 0.422560E+03 0.988954E-05 0.100000E+00 0.000000E+00 19 -0.731916E-02 0.402190E+03 0.181983E-04 0.100000E+00 0.000000E+00 20 0.775293E-03 0.395252E+03 -0.196152E-05 0.100000E+00 0.000000E+00 21 0.462941E-02 0.390119E+03 -0.118667E-04 0.100000E+00 0.000000E+00 22 -0.459042E-02 0.383778E+03 0.119611E-04 0.100000E+00 0.000000E+00 23 0.244288E-02 0.373692E+03 -0.653717E-05 0.100000E+00 0.000000E+00 24 0.330905E-02 0.365670E+03 -0.904928E-05 0.100000E+00 0.000000E+00 25 -0.203115E-02 0.350606E+03 0.579326E-05 0.100000E+00 0.000000E+00 26 -0.281956E-02 0.348449E+03 0.809174E-05 0.100000E+00 0.000000E+00 27 0.230480E-03 0.340250E+03 -0.677385E-06 0.100000E+00 0.000000E+00 28 0.607024E-03 0.337900E+03 -0.179646E-05 0.100000E+00 0.000000E+00 29 0.804818E-02 0.333358E+03 -0.241428E-04 0.100000E+00 0.000000E+00 30 0.455972E-02 0.332327E+03 -0.137206E-04 0.100000E+00 0.000000E+00 31 -0.403165E-02 0.319753E+03 0.126087E-04 0.100000E+00 0.000000E+00 32 -0.607716E-02 0.314258E+03 0.193381E-04 0.100000E+00 0.000000E+00 33 0.138117E-02 0.309145E+03 -0.446770E-05 0.100000E+00 0.000000E+00 34 0.224282E-03 0.298435E+03 -0.751529E-06 0.100000E+00 0.000000E+00 35 0.198872E-03 0.292293E+03 -0.680385E-06 0.100000E+00 0.000000E+00 36 -0.145093E-02 0.283534E+03 0.511729E-05 0.100000E+00 0.000000E+00 37 0.186863E-02 0.260549E+03 -0.717190E-05 0.100000E+00 0.000000E+00 38 -0.718574E-03 0.256874E+03 0.279738E-05 0.100000E+00 0.000000E+00 39 0.183098E-02 0.255731E+03 -0.715979E-05 0.100000E+00 0.000000E+00 40 0.681043E-02 0.249212E+03 -0.273278E-04 0.100000E+00 0.000000E+00 41 0.233155E-03 0.241494E+03 -0.965467E-06 0.100000E+00 0.000000E+00 42 -0.374513E-02 0.233648E+03 0.160290E-04 0.100000E+00 0.000000E+00 43 -0.207373E-02 0.232114E+03 0.893411E-05 0.100000E+00 0.000000E+00 44 0.812694E-03 0.229377E+03 -0.354306E-05 0.100000E+00 0.000000E+00 45 0.287893E-02 0.217885E+03 -0.132131E-04 0.100000E+00 0.000000E+00 46 -0.395711E-02 0.214057E+03 0.184862E-04 0.100000E+00 0.000000E+00 47 0.772976E-03 0.212264E+03 -0.364157E-05 0.100000E+00 0.000000E+00 48 -0.282003E-02 0.208320E+03 0.135370E-04 0.100000E+00 0.000000E+00 49 0.184920E-02 0.202454E+03 -0.913393E-05 0.100000E+00 0.000000E+00 50 -0.156690E-02 0.194792E+03 0.804395E-05 0.100000E+00 0.000000E+00 51 -0.463556E-02 0.188335E+03 0.246135E-04 0.100000E+00 0.000000E+00 52 0.208044E-02 0.183661E+03 -0.113276E-04 0.100000E+00 0.000000E+00 53 -0.332612E-02 0.177258E+03 0.187642E-04 0.100000E+00 0.000000E+00 54 -0.418846E-02 0.176190E+03 0.237724E-04 0.100000E+00 0.000000E+00 55 0.160664E-02 0.171098E+03 -0.939015E-05 0.100000E+00 0.000000E+00 56 -0.237258E-02 0.167353E+03 0.141771E-04 0.100000E+00 0.000000E+00 57 -0.439237E-02 0.165058E+03 0.266110E-04 0.100000E+00 0.000000E+00 58 0.498530E-02 0.159267E+03 -0.313016E-04 0.100000E+00 0.000000E+00 59 0.849782E-03 0.156999E+03 -0.541265E-05 0.100000E+00 0.000000E+00 60 0.555185E-02 0.151651E+03 -0.366094E-04 0.100000E+00 0.000000E+00 61 0.229358E-02 0.145365E+03 -0.157780E-04 0.100000E+00 0.000000E+00 62 0.229713E-02 0.144055E+03 -0.159461E-04 0.100000E+00 0.000000E+00 63 0.512188E-03 0.137925E+03 -0.371352E-05 0.100000E+00 0.000000E+00 64 -0.309004E-02 0.134767E+03 0.229287E-04 0.100000E+00 0.000000E+00 65 0.347915E-02 0.129317E+03 -0.269041E-04 0.100000E+00 0.000000E+00 66 0.496734E-02 0.127884E+03 -0.388427E-04 0.100000E+00 0.000000E+00 67 0.668629E-03 0.125756E+03 -0.531687E-05 0.100000E+00 0.000000E+00 68 0.320564E-02 0.118158E+03 -0.271300E-04 0.100000E+00 0.000000E+00 69 0.200140E-03 0.116228E+03 -0.172195E-05 0.100000E+00 0.000000E+00 70 -0.742626E-04 0.114414E+03 0.649069E-06 0.100000E+00 0.000000E+00 71 0.287686E-02 0.112576E+03 -0.255548E-04 0.100000E+00 0.000000E+00 72 -0.136003E-02 0.110618E+03 0.122948E-04 0.100000E+00 0.000000E+00 73 -0.351667E-02 0.109034E+03 0.322529E-04 0.100000E+00 0.000000E+00 74 -0.201514E-02 0.108049E+03 0.186502E-04 0.100000E+00 0.000000E+00 75 -0.350214E-02 0.106173E+03 0.329853E-04 0.100000E+00 0.000000E+00 76 -0.343254E-02 0.103276E+03 0.332365E-04 0.100000E+00 0.000000E+00 77 0.112084E-02 0.102007E+03 -0.109879E-04 0.100000E+00 0.000000E+00 78 -0.596024E-03 0.989586E+02 0.602296E-05 0.100000E+00 0.000000E+00 79 0.658166E-03 0.944641E+02 -0.696736E-05 0.100000E+00 0.000000E+00 80 -0.150590E-02 0.922947E+02 0.163162E-04 0.100000E+00 0.000000E+00 81 -0.105114E-02 0.893092E+02 0.117697E-04 0.100000E+00 0.000000E+00 82 -0.144895E-02 0.857707E+02 0.168933E-04 0.100000E+00 0.000000E+00 83 0.324499E-02 0.813387E+02 -0.398948E-04 0.100000E+00 0.000000E+00 84 -0.147990E-02 0.783085E+02 0.188984E-04 0.100000E+00 0.000000E+00 85 0.797124E-03 0.750936E+02 -0.106151E-04 0.100000E+00 0.000000E+00 86 -0.197455E-02 0.742979E+02 0.265761E-04 0.100000E+00 0.000000E+00 87 -0.273454E-02 0.711649E+02 0.384254E-04 0.100000E+00 0.000000E+00 88 0.277933E-02 0.692796E+02 -0.401176E-04 0.100000E+00 0.000000E+00 89 -0.554206E-03 0.684976E+02 0.809087E-05 0.100000E+00 0.000000E+00 90 -0.601799E-03 0.668896E+02 0.899689E-05 0.100000E+00 0.000000E+00 91 -0.368572E-02 0.659916E+02 0.558514E-04 0.100000E+00 0.000000E+00 92 0.395594E-02 0.640527E+02 -0.617608E-04 0.100000E+00 0.000000E+00 93 -0.243334E-03 0.599469E+02 0.405917E-05 0.100000E+00 0.000000E+00 94 -0.538012E-03 0.577464E+02 0.931681E-05 0.100000E+00 0.000000E+00 95 -0.137314E-02 0.564024E+02 0.243454E-04 0.100000E+00 0.000000E+00 96 0.139560E-02 0.534380E+02 -0.261162E-04 0.100000E+00 0.000000E+00 97 0.242459E-03 0.465551E+02 -0.520801E-05 0.100000E+00 0.000000E+00 98 0.352120E-02 0.455687E+02 -0.772724E-04 0.100000E+00 0.000000E+00 99 0.135329E-02 0.431059E+02 -0.313946E-04 0.100000E+00 0.000000E+00 100 0.566631E-05 0.416747E+02 -0.135965E-06 0.100000E+00 0.000000E+00 101 0.339504E-02 0.383839E+02 -0.884495E-04 0.100000E+00 0.000000E+00 102 -0.995345E-03 0.340342E+02 0.292455E-04 0.100000E+00 0.000000E+00 103 -0.379903E-02 0.312625E+02 0.121520E-03 0.100000E+00 0.000000E+00 104 -0.856878E-03 0.287745E+02 0.297790E-04 0.100000E+00 0.000000E+00 105 0.222730E-02 0.244886E+02 -0.909524E-04 0.100000E+00 0.000000E+00 106 -0.167628E-02 0.219597E+02 0.763345E-04 0.100000E+00 0.000000E+00 107 0.161071E-02 0.212404E+02 -0.758326E-04 0.100000E+00 0.000000E+00 108 0.789639E-03 0.184068E+02 -0.428994E-04 0.100000E+00 0.000000E+00 109 0.113779E-02 0.178035E+02 -0.639085E-04 0.100000E+00 0.000000E+00 110 -0.180718E-02 0.135035E+02 0.133831E-03 0.100000E+00 0.000000E+00 111 0.160212E-02 0.114654E+02 -0.139735E-03 0.100000E+00 0.000000E+00 112 -0.479408E-03 0.789506E+01 0.607225E-04 0.100000E+00 0.000000E+00 113 -0.316081E-02 0.245391E+01 0.128807E-02 0.100000E+00 0.000000E+00 114 -0.223216E+00 -0.111862E+02 0.199467E-01 0.100000E+00 0.000000E+00 ------------------------------------------------------------------------------- The maximum scaled/unscaled step is: 0.1994673175E-01 0.1994673175E-01 Beginning of optimization cycle 2. ------------------------------------- potential> Energy for last cycle= -170.5080572270 potential> RMS force: 0.0420355391 |gradient|=.4488167406 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4673964059 Log product of positive Hessian eigenvalues = 521.9268924758 Largest modulus ratio of non-zero e/values= 294.3993083 The maximum scaled/unscaled step is: 0.3952429991E-01 0.3952429991E-01 Beginning of optimization cycle 3. ------------------------------------- potential> Energy for last cycle= -170.5346159486 potential> RMS force: 0.0848476356 |gradient|=.9059248450 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4178725596 Log product of positive Hessian eigenvalues = 521.6329742934 Largest modulus ratio of non-zero e/values= 370.1226393 The maximum scaled/unscaled step is: 0.7763990759E-01 0.7763990759E-01 Beginning of optimization cycle 4. ------------------------------------- potential> Energy for last cycle= -170.6389869513 potential> RMS force: 0.1739423947 |gradient|=1.857196559 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.2460948755 Log product of positive Hessian eigenvalues = 521.2067168033 Largest modulus ratio of non-zero e/values= 573.3478588 The maximum scaled/unscaled step is: 0.1295029000 0.1500576908 Beginning of optimization cycle 5. ------------------------------------- potential> Energy for last cycle= -170.9700208863 potential> RMS force: 0.3331034700 |gradient|=3.556571815 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 194.8531512915 Log product of positive Hessian eigenvalues = 521.5267694822 Largest modulus ratio of non-zero e/values= 684.2756427 The maximum scaled/unscaled step is: 0.1411581610 0.2776254244 Beginning of optimization cycle 6. ------------------------------------- potential> Energy for last cycle= -171.5448651565 potential> RMS force: 0.4505698164 |gradient|=4.810769188 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 194.8382138139 Log product of positive Hessian eigenvalues = 524.1984049757 Largest modulus ratio of non-zero e/values= 280.8716494 The maximum scaled/unscaled step is: 0.1271695144 0.5373581053 Beginning of optimization cycle 7. ------------------------------------- potential> Energy for last cycle= -172.1267291936 potential> RMS force: 0.4818821527 |gradient|=5.145093452 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.7770342658 Log product of positive Hessian eigenvalues = 527.8206901446 Largest modulus ratio of non-zero e/values= 6928.705889 The maximum scaled/unscaled step is: 0.1145671301 0.9884125296 Beginning of optimization cycle 8. ------------------------------------- potential> Energy for last cycle= -172.6606362112 potential> RMS force: 0.4040795904 |gradient|=4.314389407 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 196.8880247345 Log product of positive Hessian eigenvalues = 528.6272029867 Largest modulus ratio of non-zero e/values= 2939.100151 The maximum scaled/unscaled step is: 0.1032136307 0.9686539914 Beginning of optimization cycle 9. ------------------------------------- potential> Energy for last cycle= -173.0975866396 potential> RMS force: 0.3136360147 |gradient|=3.348716272 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 196.9398774843 Log product of positive Hessian eigenvalues = 531.7763813067 Largest modulus ratio of non-zero e/values= 742.7578068 The maximum scaled/unscaled step is: 0.9298525290E-01 0.8795522093 Beginning of optimization cycle 10. ------------------------------------- potential> Energy for last cycle= -173.4045851990 potential> RMS force: 0.2729262710 |gradient|=2.914055152 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.0912182490 Log product of positive Hessian eigenvalues = 534.6694131830 Largest modulus ratio of non-zero e/values= 175.3302244 The maximum scaled/unscaled step is: 0.1013539257 0.5758533889 Beginning of optimization cycle 11. ------------------------------------- potential> Energy for last cycle= -173.6720450102 potential> RMS force: 0.2148889477 |gradient|=2.294386110 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.2626651623 Log product of positive Hessian eigenvalues = 536.8399134517 Largest modulus ratio of non-zero e/values= 73.42476846 The maximum scaled/unscaled step is: 0.1104757790 0.2745911186 Beginning of optimization cycle 12. ------------------------------------- potential> Energy for last cycle= -173.8674521461 potential> RMS force: 0.1307894302 |gradient|=1.396448981 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.5308082455 Log product of positive Hessian eigenvalues = 538.3132407741 Largest modulus ratio of non-zero e/values= 53.52374735 The maximum scaled/unscaled step is: 0.9895616528E-01 0.9895616528E-01 Beginning of optimization cycle 13. ------------------------------------- potential> Energy for last cycle= -173.9279706161 potential> RMS force: 0.0476350691 |gradient|=.5086033607 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.4573628866 Log product of positive Hessian eigenvalues = 538.7084799469 Largest modulus ratio of non-zero e/values= 51.64052286 The maximum scaled/unscaled step is: 0.1938994735E-02 0.1938994735E-02 Beginning of optimization cycle 14. ------------------------------------- potential> Energy for last cycle= -173.9284265822 potential> RMS force: 0.0001664294 |gradient|=.1776979921E-02 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.4634500955 Log product of positive Hessian eigenvalues = 538.6701488775 Largest modulus ratio of non-zero e/values= 52.10648541 The maximum scaled/unscaled step is: 0.7540305461E-05 0.7540305461E-05 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.98541 0.98541 0.98541 61.09113 61.09112 61.09112 symmetry> The full molecular point group is T h . symmetry> The largest Abelian subgroup of the full molecular point group is D2h . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 24 Plus side of path: 14 steps. Energy= -173.9284266 time= 0.11 Updating structure with eigenvector-following steps. Beginning of optimization cycle 1. ------------------------------------- potential> Energy for last cycle= -170.5013491374 potential> RMS force: 0.0209035090 |gradient|=.2231884016 Eigenvalues of the Hessian matrix: 641.71258 600.38374 578.61021 533.80828 525.22786 506.49804 491.28075 479.16438 454.88498 438.08114 437.62233 421.79321 401.44821 394.57756 387.87776 383.90523 373.60106 364.45148 351.37282 348.02394 339.79446 337.77445 335.79139 332.83240 319.83670 314.46870 308.94797 300.66819 292.42410 284.54252 261.23481 256.44078 255.46802 250.03319 242.39646 235.33348 232.81859 229.56695 217.77314 214.18379 212.34789 208.55105 202.84527 195.98537 188.39766 183.60508 177.52604 176.30371 171.37651 167.91891 165.02984 159.85060 157.11590 152.55780 145.40720 143.87193 138.16701 134.12008 128.88908 127.31287 125.92302 118.22300 116.07861 114.47162 112.60058 110.99737 108.98836 108.23465 105.89757 103.61511 102.38647 99.06472 94.64935 92.34957 89.31324 85.57724 81.84313 78.83677 75.56182 74.38203 71.31227 69.17180 69.03180 66.99910 66.21396 64.34739 60.41714 58.02094 56.34681 53.54119 47.02829 44.96180 43.16457 41.87470 38.52200 34.23877 31.82904 29.79971 25.80241 22.98563 21.07256 18.09038 17.88206 14.22722 11.40200 7.05141 3.04689 -10.97802 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4832368387 Log product of positive Hessian eigenvalues = 522.4447446414 Largest modulus ratio of non-zero e/values= 210.6126358 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.208283E-12 0.101638E+07 0.000000E+00 0.100000E+00 0.000000E+00 2 0.440342E-13 0.100668E+07 0.000000E+00 0.100000E+00 0.000000E+00 3 -0.218850E-18 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 4 -0.902829E-17 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 5 0.246198E-17 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 6 -0.440989E-13 0.976945E+06 0.000000E+00 0.100000E+00 0.000000E+00 7 -0.959100E-03 0.641713E+03 0.149459E-05 0.100000E+00 0.000000E+00 8 0.460185E-02 0.600384E+03 -0.766485E-05 0.100000E+00 0.000000E+00 9 -0.134738E-02 0.578610E+03 0.232864E-05 0.100000E+00 0.000000E+00 10 0.446199E-02 0.533808E+03 -0.835880E-05 0.100000E+00 0.000000E+00 11 -0.132271E-01 0.525228E+03 0.251836E-04 0.100000E+00 0.000000E+00 12 -0.265673E-02 0.506498E+03 0.524530E-05 0.100000E+00 0.000000E+00 13 0.721686E-02 0.491281E+03 -0.146899E-04 0.100000E+00 0.000000E+00 14 0.110287E-01 0.479164E+03 -0.230165E-04 0.100000E+00 0.000000E+00 15 -0.355124E-03 0.454885E+03 0.780690E-06 0.100000E+00 0.000000E+00 16 -0.351949E-02 0.438081E+03 0.803388E-05 0.100000E+00 0.000000E+00 17 -0.216041E-02 0.437622E+03 0.493670E-05 0.100000E+00 0.000000E+00 18 -0.273076E-02 0.421793E+03 0.647417E-05 0.100000E+00 0.000000E+00 19 -0.586118E-02 0.401448E+03 0.146001E-04 0.100000E+00 0.000000E+00 20 0.239240E-02 0.394578E+03 -0.606320E-05 0.100000E+00 0.000000E+00 21 0.235982E-02 0.387878E+03 -0.608392E-05 0.100000E+00 0.000000E+00 22 -0.403693E-02 0.383905E+03 0.105154E-04 0.100000E+00 0.000000E+00 23 0.287033E-02 0.373601E+03 -0.768286E-05 0.100000E+00 0.000000E+00 24 0.302380E-02 0.364451E+03 -0.829684E-05 0.100000E+00 0.000000E+00 25 -0.758589E-03 0.351373E+03 0.215893E-05 0.100000E+00 0.000000E+00 26 -0.365469E-02 0.348024E+03 0.105013E-04 0.100000E+00 0.000000E+00 27 0.530717E-03 0.339794E+03 -0.156188E-05 0.100000E+00 0.000000E+00 28 0.136002E-02 0.337774E+03 -0.402643E-05 0.100000E+00 0.000000E+00 29 -0.665115E-02 0.335791E+03 0.198074E-04 0.100000E+00 0.000000E+00 30 0.225169E-02 0.332832E+03 -0.676523E-05 0.100000E+00 0.000000E+00 31 -0.324488E-02 0.319837E+03 0.101454E-04 0.100000E+00 0.000000E+00 32 -0.712924E-02 0.314469E+03 0.226707E-04 0.100000E+00 0.000000E+00 33 0.200458E-02 0.308948E+03 -0.648840E-05 0.100000E+00 0.000000E+00 34 0.280045E-03 0.300668E+03 -0.931407E-06 0.100000E+00 0.000000E+00 35 0.411220E-03 0.292424E+03 -0.140624E-05 0.100000E+00 0.000000E+00 36 -0.118868E-02 0.284543E+03 0.417750E-05 0.100000E+00 0.000000E+00 37 -0.360071E-03 0.261235E+03 0.137834E-05 0.100000E+00 0.000000E+00 38 0.935160E-03 0.256441E+03 -0.364669E-05 0.100000E+00 0.000000E+00 39 0.230521E-02 0.255468E+03 -0.902350E-05 0.100000E+00 0.000000E+00 40 0.460018E-02 0.250033E+03 -0.183983E-04 0.100000E+00 0.000000E+00 41 -0.543138E-03 0.242396E+03 0.224070E-05 0.100000E+00 0.000000E+00 42 0.139410E-02 0.235333E+03 -0.592394E-05 0.100000E+00 0.000000E+00 43 0.809830E-03 0.232819E+03 -0.347837E-05 0.100000E+00 0.000000E+00 44 -0.457432E-03 0.229567E+03 0.199259E-05 0.100000E+00 0.000000E+00 45 -0.193470E-02 0.217773E+03 0.888403E-05 0.100000E+00 0.000000E+00 46 -0.391705E-02 0.214184E+03 0.182883E-04 0.100000E+00 0.000000E+00 47 -0.986975E-03 0.212348E+03 0.464791E-05 0.100000E+00 0.000000E+00 48 -0.150279E-02 0.208551E+03 0.720587E-05 0.100000E+00 0.000000E+00 49 -0.217842E-02 0.202845E+03 0.107393E-04 0.100000E+00 0.000000E+00 50 0.159970E-02 0.195985E+03 -0.816234E-05 0.100000E+00 0.000000E+00 51 -0.311776E-02 0.188398E+03 0.165488E-04 0.100000E+00 0.000000E+00 52 -0.158859E-02 0.183605E+03 0.865221E-05 0.100000E+00 0.000000E+00 53 0.315568E-02 0.177526E+03 -0.177759E-04 0.100000E+00 0.000000E+00 54 -0.164857E-02 0.176304E+03 0.935073E-05 0.100000E+00 0.000000E+00 55 0.159390E-02 0.171377E+03 -0.930057E-05 0.100000E+00 0.000000E+00 56 -0.126592E-02 0.167919E+03 0.753887E-05 0.100000E+00 0.000000E+00 57 0.515379E-02 0.165030E+03 -0.312295E-04 0.100000E+00 0.000000E+00 58 0.344976E-02 0.159851E+03 -0.215812E-04 0.100000E+00 0.000000E+00 59 -0.199021E-03 0.157116E+03 0.126671E-05 0.100000E+00 0.000000E+00 60 -0.393256E-02 0.152558E+03 0.257775E-04 0.100000E+00 0.000000E+00 61 0.100414E-02 0.145407E+03 -0.690571E-05 0.100000E+00 0.000000E+00 62 0.168682E-02 0.143872E+03 -0.117245E-04 0.100000E+00 0.000000E+00 63 0.100570E-04 0.138167E+03 -0.727889E-07 0.100000E+00 0.000000E+00 64 0.205945E-02 0.134120E+03 -0.153553E-04 0.100000E+00 0.000000E+00 65 -0.293927E-02 0.128889E+03 0.228047E-04 0.100000E+00 0.000000E+00 66 0.493170E-02 0.127313E+03 -0.387369E-04 0.100000E+00 0.000000E+00 67 0.759046E-03 0.125923E+03 -0.602786E-05 0.100000E+00 0.000000E+00 68 -0.290729E-02 0.118223E+03 0.245915E-04 0.100000E+00 0.000000E+00 69 0.370496E-03 0.116079E+03 -0.319177E-05 0.100000E+00 0.000000E+00 70 0.283348E-03 0.114472E+03 -0.247527E-05 0.100000E+00 0.000000E+00 71 0.230037E-02 0.112601E+03 -0.204295E-04 0.100000E+00 0.000000E+00 72 -0.906131E-03 0.110997E+03 0.816353E-05 0.100000E+00 0.000000E+00 73 0.148511E-02 0.108988E+03 -0.136263E-04 0.100000E+00 0.000000E+00 74 -0.999327E-03 0.108235E+03 0.923297E-05 0.100000E+00 0.000000E+00 75 0.298790E-02 0.105898E+03 -0.282150E-04 0.100000E+00 0.000000E+00 76 -0.237450E-02 0.103615E+03 0.229165E-04 0.100000E+00 0.000000E+00 77 0.423159E-03 0.102386E+03 -0.413296E-05 0.100000E+00 0.000000E+00 78 -0.248681E-03 0.990647E+02 0.251028E-05 0.100000E+00 0.000000E+00 79 0.211494E-03 0.946493E+02 -0.223450E-05 0.100000E+00 0.000000E+00 80 0.885549E-03 0.923496E+02 -0.958909E-05 0.100000E+00 0.000000E+00 81 -0.101991E-02 0.893132E+02 0.114195E-04 0.100000E+00 0.000000E+00 82 -0.178075E-02 0.855772E+02 0.208087E-04 0.100000E+00 0.000000E+00 83 0.358496E-02 0.818431E+02 -0.438029E-04 0.100000E+00 0.000000E+00 84 -0.172423E-02 0.788368E+02 0.218709E-04 0.100000E+00 0.000000E+00 85 -0.225626E-03 0.755618E+02 0.298598E-05 0.100000E+00 0.000000E+00 86 -0.146771E-02 0.743820E+02 0.197320E-04 0.100000E+00 0.000000E+00 87 -0.166126E-02 0.713123E+02 0.232956E-04 0.100000E+00 0.000000E+00 88 0.279420E-02 0.691718E+02 -0.403950E-04 0.100000E+00 0.000000E+00 89 -0.703855E-03 0.690318E+02 0.101961E-04 0.100000E+00 0.000000E+00 90 0.513560E-03 0.669991E+02 -0.766517E-05 0.100000E+00 0.000000E+00 91 0.249440E-02 0.662140E+02 -0.376718E-04 0.100000E+00 0.000000E+00 92 -0.390560E-02 0.643474E+02 0.606955E-04 0.100000E+00 0.000000E+00 93 0.355283E-03 0.604171E+02 -0.588050E-05 0.100000E+00 0.000000E+00 94 0.284026E-03 0.580209E+02 -0.489523E-05 0.100000E+00 0.000000E+00 95 -0.666524E-03 0.563468E+02 0.118290E-04 0.100000E+00 0.000000E+00 96 0.379295E-03 0.535412E+02 -0.708418E-05 0.100000E+00 0.000000E+00 97 0.195313E-02 0.470283E+02 -0.415309E-04 0.100000E+00 0.000000E+00 98 -0.263948E-02 0.449618E+02 0.587050E-04 0.100000E+00 0.000000E+00 99 -0.256864E-02 0.431646E+02 0.595081E-04 0.100000E+00 0.000000E+00 100 0.291698E-03 0.418747E+02 -0.696598E-05 0.100000E+00 0.000000E+00 101 -0.250672E-02 0.385220E+02 0.650723E-04 0.100000E+00 0.000000E+00 102 -0.111149E-02 0.342388E+02 0.324628E-04 0.100000E+00 0.000000E+00 103 -0.302227E-02 0.318290E+02 0.949531E-04 0.100000E+00 0.000000E+00 104 0.279019E-02 0.297997E+02 -0.936316E-04 0.100000E+00 0.000000E+00 105 0.195088E-02 0.258024E+02 -0.756085E-04 0.100000E+00 0.000000E+00 106 -0.141616E-02 0.229856E+02 0.616107E-04 0.100000E+00 0.000000E+00 107 0.151462E-02 0.210726E+02 -0.718764E-04 0.100000E+00 0.000000E+00 108 -0.256114E-03 0.180904E+02 0.141575E-04 0.100000E+00 0.000000E+00 109 0.162131E-02 0.178821E+02 -0.906669E-04 0.100000E+00 0.000000E+00 110 0.190991E-02 0.142272E+02 -0.134243E-03 0.100000E+00 0.000000E+00 111 -0.206620E-02 0.114020E+02 0.181214E-03 0.100000E+00 0.000000E+00 112 0.167599E-03 0.705141E+01 -0.237682E-04 0.100000E+00 0.000000E+00 113 0.289435E-02 0.304689E+01 -0.949937E-03 0.100000E+00 0.000000E+00 114 0.220984E+00 -0.109780E+02 -0.201215E-01 0.100000E+00 0.000000E+00 ------------------------------------------------------------------------------- The maximum scaled/unscaled step is: 0.2012149681E-01 0.2012149681E-01 Beginning of optimization cycle 2. ------------------------------------- potential> Energy for last cycle= -170.5080157146 potential> RMS force: 0.0414000321 |gradient|=.4420313828 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4874178579 Log product of positive Hessian eigenvalues = 522.6547608250 Largest modulus ratio of non-zero e/values= 189.2917506 The maximum scaled/unscaled step is: 0.4046745621E-01 0.4046745621E-01 Beginning of optimization cycle 3. ------------------------------------- potential> Energy for last cycle= -170.5346715049 potential> RMS force: 0.0827959091 |gradient|=.8840184000 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4562885333 Log product of positive Hessian eigenvalues = 523.0867559600 Largest modulus ratio of non-zero e/values= 154.5579481 The maximum scaled/unscaled step is: 0.8200643596E-01 0.8200643596E-01 Beginning of optimization cycle 4. ------------------------------------- potential> Energy for last cycle= -170.6408763165 potential> RMS force: 0.1667973991 |gradient|=1.780908882 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.3109110355 Log product of positive Hessian eigenvalues = 524.0708028333 Largest modulus ratio of non-zero e/values= 118.5492894 The maximum scaled/unscaled step is: 0.1295029000 0.1728599669 Beginning of optimization cycle 5. ------------------------------------- potential> Energy for last cycle= -170.9335388097 potential> RMS force: 0.2773532481 |gradient|=2.961322334 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.0499383728 Log product of positive Hessian eigenvalues = 525.9958112745 Largest modulus ratio of non-zero e/values= 131.9189491 The maximum scaled/unscaled step is: 0.1166692793 0.4612990147 Beginning of optimization cycle 6. ------------------------------------- potential> Energy for last cycle= -171.2495362028 potential> RMS force: 0.2671564978 |gradient|=2.852450833 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.4471349395 Log product of positive Hessian eigenvalues = 529.3976658433 Largest modulus ratio of non-zero e/values= 306.5710746 The maximum scaled/unscaled step is: 0.1051074588 0.6683442008 Beginning of optimization cycle 7. ------------------------------------- potential> Energy for last cycle= -171.5064828322 potential> RMS force: 0.2017375218 |gradient|=2.153967307 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.2329980633 Log product of positive Hessian eigenvalues = 532.3632173477 Largest modulus ratio of non-zero e/values= 131.2592618 The maximum scaled/unscaled step is: 0.1145671301 0.3871051595 Beginning of optimization cycle 8. ------------------------------------- potential> Energy for last cycle= -171.7041219001 potential> RMS force: 0.1385146812 |gradient|=1.478932090 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.1507236046 Log product of positive Hessian eigenvalues = 534.1808933774 Largest modulus ratio of non-zero e/values= 91.65767771 The maximum scaled/unscaled step is: 0.1248781718 0.2197731685 Beginning of optimization cycle 9. ------------------------------------- potential> Energy for last cycle= -171.8286949394 potential> RMS force: 0.0718595702 |gradient|=.7672502541 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.0696731063 Log product of positive Hessian eigenvalues = 535.2260070363 Largest modulus ratio of non-zero e/values= 79.15762259 The maximum scaled/unscaled step is: 0.8858516254E-01 0.8858516254E-01 Beginning of optimization cycle 10. ------------------------------------- potential> Energy for last cycle= -171.8558857793 potential> RMS force: 0.0220180111 |gradient|=.2350880269 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.1437850974 Log product of positive Hessian eigenvalues = 535.4903906653 Largest modulus ratio of non-zero e/values= 77.23413601 The maximum scaled/unscaled step is: 0.9315154216E-03 0.9315154216E-03 Beginning of optimization cycle 11. ------------------------------------- potential> Energy for last cycle= -171.8560224271 potential> RMS force: 0.0000711117 |gradient|=.7592651524E-03 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.2305091484 Log product of positive Hessian eigenvalues = 535.5179571658 Largest modulus ratio of non-zero e/values= 78.17687097 The maximum scaled/unscaled step is: 0.1116469005E-04 0.1116469005E-04 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.94072 0.95269 1.01975 59.03407 63.18888 63.99320 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 Minus side of path: 11 steps. Energy= -171.8560224 time= 0.08 Frames will be dumped to points.path.xyz with probability 1.0000/ 1.0000 steps on the plus/minus sides Transition state will be frame number 15 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -173.9284266 3.4293 -170.4991386 1.3569 -171.8560224 2.196 1.582 4.562 8.330 Elapsed time= 0.39 OPTIM> # of energy calls= 0 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 4485 time= 0.08 %= 19.6 OPTIM> # of energy+gradient+Hessian calls= 28 time= 0.00 %= 1.0